Table B.1
Theoretical scaling factors obtained from 1- and 10-HNCHCHO isomers
| Diff. relative to NH2CHCO isomers | |||
|---|---|---|---|
| Rotational constants | ∆(a) | ||
| 1-NH2CHCO | 10-HNCHCHO | ||
| A0 | /MHz | 300.9 | 252.4 |
| B0 | /MHz | 44.7 | 45.1 |
| C0 | /MHz | 41.6 | 40.0 |
| ∆J | /kHz | 0.029 | 0.017 |
| ∆K | /MHz | 0.004 | −0.000 |
| ∆JK | /kHz | 0.0(b) | 0.0(b) |
| δJ | /Hz | 6.329 | 2.108 |
| δK | /kHz | −0.852 | 0.101 |
| ΦJ | /mHz | 0.099 | 0.004 |
| ΦJK | /mHz | 3.380 | −0.021 |
| ΦKJ | /Hz | −0.012 | −0.002 |
| ΦK | /Hz | −1.609 | 0.083 |
| ϕJ | /mHz | 0.035 | 0.002 |
| ϕJK | /mHz | 10.614 | 0.015 |
| ϕK | /Hz | −0.714 | 0.005 |
Notes. The scaling factors were obtained by computing the difference between the constants calculated at CCSD(T)-F12/cc-pCVTZ-F12 QFF F12-TcCR level of theory and those calculated at CCSD(T)/cc-pVTZ VPT2 level of theory. Values are given for the isomer 1- and 10-HNCHCHO. (a)∆ refers to the difference found for the constant concerned between CCSD(T)-F12-TcCR/cc-pCVTZ-F12 and CCSD(T)/cc-pVTZ level of theories. (b)For ∆JK differences, values were not considered due to the values obtained for both isomers in table 4.
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