Table A.2.
Selected predicted rest frequencies, estimated accuracies, and lines strengths for the ground vibrational state of the aG′Ag (1-2) conformer of 1,2-butanediol.
| J′ |
|
|
J | K a | K c | Rest freq. (MHz) |
Error (MHz) |
G up |
E
up (K) |
 (D2) |
A (s−1) |
|---|---|---|---|---|---|---|---|---|---|---|---|
| (1) | (2) | (3) | (4) | (5) | (6) | (7) | (8) | (9) | (10) | (11) | (12) |
| 32 | 4 | 28 | 32 | 3 | 30 | 89 492.71 | 0.27 | 65 | 98.520 | 3.889E−01 | 3.245E−06 |
| 17 | 6 | 12 | 18 | 3 | 15 | 89 506.84 | 0.02 | 35 | 37.117 | 1.586E−02 | 1.324E−07 |
| 24 | 8 | 17 | 24 | 7 | 17 | 89 533.89 | 0.02 | 49 | 70.881 | 1.991E+00 | 1.664E−05 |
| 24 | 8 | 16 | 24 | 7 | 17 | 89 533.95 | 0.02 | 49 | 70.881 | 4.081E+01 | 3.410E−04 |
| 18 | 5 | 14 | 18 | 3 | 15 | 89 534.42 | 0.02 | 37 | 37.118 | 3.602E−02 | 3.010E−07 |
| 24 | 8 | 17 | 24 | 7 | 18 | 89 535.92 | 0.02 | 49 | 70.881 | 4.081E+01 | 3.410E−04 |
| 24 | 8 | 16 | 24 | 7 | 18 | 89 535.98 | 0.02 | 49 | 70.881 | 1.991E+00 | 1.664E−05 |
| 21 | 4 | 17 | 21 | 2 | 20 | 89 584.59 | 0.04 | 43 | 45.211 | 3.765E−02 | 3.151E−07 |
| 28 | 7 | 21 | 29 | 4 | 26 | 89 589.38 | 0.09 | 57 | 85.174 | 8.523E−02 | 7.135E−07 |
| 23 | 8 | 16 | 23 | 7 | 16 | 89 632.77 | 0.02 | 47 | 66.681 | 1.902E+00 | 1.595E−05 |
| 23 | 8 | 15 | 23 | 7 | 16 | 89 632.80 | 0.02 | 47 | 66.681 | 3.863E+01 | 3.238E−04 |
| 23 | 8 | 16 | 23 | 7 | 17 | 89 633.89 | 0.02 | 47 | 66.681 | 3.863E+01 | 3.238E−04 |
| 23 | 8 | 15 | 23 | 7 | 17 | 89 633.92 | 0.02 | 47 | 66.681 | 1.902E+00 | 1.595E−05 |
| 22 | 8 | 15 | 22 | 7 | 15 | 89 719.41 | 0.02 | 45 | 62.658 | 1.811E+00 | 1.523E−05 |
| 22 | 8 | 14 | 22 | 7 | 15 | 89 719.42 | 0.02 | 45 | 62.658 | 3.645E+01 | 3.065E−04 |
| 22 | 8 | 15 | 22 | 7 | 16 | 89 720.01 | 0.02 | 45 | 62.658 | 3.645E+01 | 3.065E−04 |
| 22 | 8 | 14 | 22 | 7 | 16 | 89 720.02 | 0.02 | 45 | 62.658 | 1.811E+00 | 1.523E−05 |
| 18 | 6 | 12 | 19 | 3 | 17 | 92 767.31 | 0.03 | 37 | 40.267 | 1.926E−02 | 1.790E−07 |
| 27 | 7 | 20 | 28 | 4 | 25 | 92 974.40 | 0.07 | 55 | 80.261 | 7.105E−02 | 6.648E−07 |
| 30 | 0 | 30 | 29 | 1 | 29 | 102 496.62 | 0.03 | 61 | 77.081 | 9.391E+01 | 1.177E−03 |
| 12 | 4 | 9 | 12 | 1 | 12 | 102 496.95 | 0.02 | 25 | 18.248 | 3.639E−02 | 4.563E−07 |
| 30 | 1 | 30 | 29 | 1 | 29 | 102 499.18 | 0.03 | 61 | 77.081 | 4.899E+01 | 6.142E−04 |
| 30 | 0 | 30 | 29 | 0 | 29 | 102 500.31 | 0.03 | 61 | 77.080 | 4.899E+01 | 6.142E−04 |
| 30 | 1 | 30 | 29 | 0 | 29 | 102 502.87 | 0.03 | 61 | 77.081 | 9.392E+01 | 1.178E−03 |
| 28 | 6 | 23 | 27 | 6 | 22 | 102 591.50 | 0.02 | 57 | 81.506 | 4.376E+01 | 5.502E−04 |
| 28 | 6 | 22 | 27 | 6 | 21 | 102 688.25 | 0.02 | 57 | 81.520 | 4.377E+01 | 5.518E−04 |
| 28 | 5 | 24 | 27 | 5 | 23 | 102 719.83 | 0.02 | 57 | 78.429 | 4.440E+01 | 5.602E−04 |
| 18 | 4 | 15 | 17 | 3 | 14 | 103 260.20 | 0.01 | 37 | 34.554 | 1.807E+01 | 2.316E−04 |
| 24 | 3 | 22 | 24 | 0 | 24 | 103 267.79 | 0.10 | 49 | 54.948 | 4.944E−02 | 6.338E−07 |
Notes. (1–3) Upper state rotational quantum numbers J′
K
a′,K
c′. (4–6) Lower state rotational quantum numbers J
K
a, K
c
. (7) Rest frequency evaluated from the spectroscopic constants. (8) Estimated error of the prediction at 1σ level. (9) Upper state degeneracy. (10) Upper state energy. (11) Transition strength 
(g = a, b, c theoretical electric dipole moment component). (12) Einstein’s A coefficient. The full Table A.2 is available at the CDS.
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