Table 7: Comparison of the calculated frequencies of the "vertical staggered" CO₂:CH₃OH complex with those of the monomers (calculated and experimental). Experimental values for methanol were measured by the authors with the aparatus described in Dartois et al. (1999b). Calculated intensities (km mol^-1) are in parentheses. Qualitative experimental intensities are: $\rm VS=very$ strong, $\rm S=strong$ , $\rm M=medium$ , $\rm W=weak$ , $\rm liq=seen$ in liquids, $\rm OV=overtone$ .
B3LYP Calculated B3LYP Calculated Experimental

6-311++G* Isolated (*) 6-311++G** Isolated (**) Isolated

25.96 (13.6) 24.11 (12.2)

Complex 40.41 (2.3) 37.06 (2.2)

Specific 78.82 (12.0) 75.42 (10.4)

Bands: 105.92 (0.7) 98.62 (0.8)

157.34 (0.4) 148.79 (0.6)

Torsion 322.38 (143.8) 313.24 (154.6) 310.33 (128.2) 297.16 (134.7) 295 (gas)

CO₂ in plane 649.16 (67.1) 668.59 (33.1) 651.36 (64.0) 668.59 (33.1) 667

CO₂ OOP 673.41 (34.1) 668.59 (33.1) 672.77 (33.1) 668.59 (33.1) 667

$\nu$ CO 1050.56 (116.3) 1047.66 (133.1) 1043.50 (117.1) 1041.68 (128.2) 1033 (VS)

CH₃ rock 1074.60 (15.2) 1070.55 (3.0) 1069.96 (7.1) 1070.36 (1.1) 1060 (W)

CH₃ rock 1177.65 (0.5) 1175.18 (0.4) 1169.18 (0.3) 1167.45 (0.2) 1165 (liq)

$\delta$ OH 1369.53 (10.2) 1367.88 (23.9) 1356.55 (17.0) 1356.19 (20.9) 1345 (S)

CO₂ str. (sym) 1372.53 (13.1) 1372.96 (0.0) 1371.83 (1.1) 1372.96 (0.0) 1333 (sym)

$\delta$ CH 1488.06 (3.3) 1490.55 (5.3) 1477.58 (2.6) 1479.56 (5.1) 1455 (M)

$\delta$ CH 1512.65 (3.7) 1509.42 (3.3) 1497.15 (3.6) 1493.48 (3.3) 1477 (M)

$\delta$ CH 1522.65 (6.6) 1520.51 (5.1) 1506.87 (6.3) 1505.00 (5.1) 1477 (M)(OV)

CO₂ str. (anti) 2417.68 (664.3) 2420.02 (711.6) 2418.36 (663.7) 2420.02 (711.6) 2349 (anti)

$\nu$ CH₃ (Sym) 3004.65 (71.5) 2994.31 (74.2) 2998.95 (65.8) 2990.00 (68.2) 2844 (S)

$\nu$ CH₂ (Asym) 3056.47 (61.0) 3041.81 (72.3) 3050.46 (54.0) 3037.48 (63.6) 2960 (S)

$\nu$ CH (Asym) 3123.63 (22.3) 3125.40 (30.6) 3121.37 (19.1) 3112.85 (27.3) 3000 (M)

$\nu$ OH 3798.69 (19.6) 3789.46 (12.4) 3848.97 (37.8) 3847.26 (30.0) 3681 (M)

**Table 7:** Comparison of the calculated frequencies of the "vertical staggered" CO₂:CH₃OH complex with those of the monomers (calculated and experimental). Experimental values for methanol were measured by the authors with the aparatus described in Dartois et al. (1999b). Calculated intensities (km mol^-1) are in parentheses. Qualitative experimental intensities are: $\rm VS=very$ strong, $\rm S=strong$ , $\rm M=medium$ , $\rm W=weak$ , $\rm liq=seen$ in liquids, $\rm OV=overtone$ .
	B3LYP	Calculated	B3LYP	Calculated	Experimental
	6-311++G*	Isolated (*)	6-311++G**	Isolated (**)	Isolated
	25.96 (13.6)		24.11 (12.2)
Complex	40.41 (2.3)		37.06 (2.2)
Specific	78.82 (12.0)		75.42 (10.4)
Bands:	105.92 (0.7)		98.62 (0.8)
	157.34 (0.4)		148.79 (0.6)
Torsion	322.38 (143.8)	313.24 (154.6)	310.33 (128.2)	297.16 (134.7)	295 (gas)
CO₂ in plane	649.16 (67.1)	668.59 (33.1)	651.36 (64.0)	668.59 (33.1)	667
CO₂ OOP	673.41 (34.1)	668.59 (33.1)	672.77 (33.1)	668.59 (33.1)	667
$\nu$ CO	1050.56 (116.3)	1047.66 (133.1)	1043.50 (117.1)	1041.68 (128.2)	1033 (VS)
CH₃ rock	1074.60 (15.2)	1070.55 (3.0)	1069.96 (7.1)	1070.36 (1.1)	1060 (W)
CH₃ rock	1177.65 (0.5)	1175.18 (0.4)	1169.18 (0.3)	1167.45 (0.2)	1165 (liq)
$\delta$ OH	1369.53 (10.2)	1367.88 (23.9)	1356.55 (17.0)	1356.19 (20.9)	1345 (S)
CO₂ str. (sym)	1372.53 (13.1)	1372.96 (0.0)	1371.83 (1.1)	1372.96 (0.0)	1333 (sym)
$\delta$ CH	1488.06 (3.3)	1490.55 (5.3)	1477.58 (2.6)	1479.56 (5.1)	1455 (M)
$\delta$ CH	1512.65 (3.7)	1509.42 (3.3)	1497.15 (3.6)	1493.48 (3.3)	1477 (M)
$\delta$ CH	1522.65 (6.6)	1520.51 (5.1)	1506.87 (6.3)	1505.00 (5.1)	1477 (M)(OV)
CO₂ str. (anti)	2417.68 (664.3)	2420.02 (711.6)	2418.36 (663.7)	2420.02 (711.6)	2349 (anti)
$\nu$ CH₃ (Sym)	3004.65 (71.5)	2994.31 (74.2)	2998.95 (65.8)	2990.00 (68.2)	2844 (S)
$\nu$ CH₂ (Asym)	3056.47 (61.0)	3041.81 (72.3)	3050.46 (54.0)	3037.48 (63.6)	2960 (S)
$\nu$ CH (Asym)	3123.63 (22.3)	3125.40 (30.6)	3121.37 (19.1)	3112.85 (27.3)	3000 (M)
$\nu$ OH	3798.69 (19.6)	3789.46 (12.4)	3848.97 (37.8)	3847.26 (30.0)	3681 (M)

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