Table 3
Rotational constants in the principal axis system (PAM), angles between the principal axis and the methyl top axis, and internal rotation parameters upon isotopic substitution.
| HCOOCH3a | HCOO13CH3b | HCOO13CH3c | |
| Global fit (vt = 0,1) | Global fit (vt = 0) | Global fit (vt = 0,1) | |
|
|
|||
| A(MHz) | 19 924.4249(433) | 19 629.65(176) | 19 707.8000(625) |
| B(MHz) | 6947.9458(414) | 6804.42(171) | 6776.1833(660) |
| C(MHz) | 5318.10685(450) | 5183.442(402) | 5201.30471(410) |
| < (i,a) d | 53.06 | 51.68 | 52.18(25) |
| θ RAM e | 24.87951(13) | 23.68 | 23.89824(22) |
| ρ | 0.08427227(25) | 0.0845207(106) | 0.084337567(345) |
| F (cm-1) | 5.497592(59) | 5.69168218f | 5.4785214(464) |
| V3 (cm-1) | 370.7398(58) | 407.1549(147) | 369.93168(395) |
| σ g | 0.67 | 1.08 | 0.77 |
| No of transitions | 15 840 | 936 | 9455 |
| No of fitted parameters | 53 | 27 | 52 |
Notes.
Rotation-torsion parameters for the normal species HCOOCH3 obtained in Tudorie et al. (2012) with the RAM-axis system, after transforming the RAM values for the A, B, C rotational parameters into PAM values following the procedure described in Carvajal et al. (2007). The RAM to PAM transformation is given in Carvajal et al. (2010).
Rotation-torsion parameters for 13C2-methyl formate from Carvajal et al. (2009) transformed to the principal axis system.
Rotation-torsion parameters for 13C2-methyl formate from the present work transformed into the principal axis system.
The angle θRAM between the a-principal axis and the a-RAM axis is given in degrees and obtained from Eq. (1) from Carvajal et al. (2007), with the parameters ARAM, BRAM, CRAM, and Dab of Table 2.
Fixed to the ab initio value (Carvajal et al. 2009).
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