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Table 1
Rotational constants (A, B, C in MHz), permanent dipole moments (μ in Debye), centrifugal distortion parameters (DJ, DK, DJK in MHz), and harmonic and anharmonic frequencies (cm−1) with fundamental intensities in parentheses (km mol−1) for cis/trans HOPS and cis/trans HSPO isomers.
| Parameter | cis-HOPS | trans-HOPS | trans-HSPO | cis-HSPO |
|---|---|---|---|---|
| Ae | 25995.2 | 27540.3 | 28848.8 | 28108.4 |
| Be | 4947.1 | 4871.9 | 4467.0 | 4480.7 |
| Ce | 4156.2 | 4139.6 | 3868.1 | 3864.6 |
| A0 | 26033.0 | 27556.7 | 28811.0 | 28246.5 |
| B0 | 4925.1 | 4851.8 | 4447.7 | 4450.6 |
| C0 | 4134.9 | 4119.1 | 3847.6 | 3839.5 |
| ΔA | 37.8 | 16.4 | –37.8 | 138.1 |
| ΔB | –22.0 | –20.1 | –19.3 | –30.1 |
| ΔC | –21.3 | –20.5 | –20.5 | –25.1 |
 |
4530.0 | 4485.5 | 4147.7 | 4145.1 |
| DJ | 0.00211 | 0.00193 | 0.00240 | 0.00239 |
| DK | 0.325 | 0.429 | 0.366 | 0.321 |
| DJK | –0.0167 | –0.0212 | –0.0191 | –0.0165 |
| κ | –0.962 | –0.937 | –0.952 | –0.950 |
| μe | 1.0390 | 2.6615 | 2.8992 | 1.5824 |
| μ0 | 1.0173 | 2.6132 | 2.8765 | 1.5100 |
| ω1 | 3713.4 | 3764.9 | 2662.3 | 2651.0 |
| ω2 | 1019.0 | 1036.5 | 1218.0 | 1210.4 |
| ω3 | 846.4 | 825.9 | 798.2 | 715.3 |
| ω4 | 696.4 | 708.3 | 489.1 | 482.8 |
| ω5 | 587.4 | 510.6 | 396.6 | 396.4 |
| ω6 | 314.2 | 317.5 | 285.6 | 296.2 |
| ν1 | 3518.2 (48) | 3579.0 (106) | 2556.3 (2) | 2545.0 (7) |
| ν2 | 974.4 (100) | 996.3 (103) | 1203.7 (99) | 1197.3 (18) |
| ν3 | 829.6 (220) | 809.5 (234) | 789.9 (0) | 701.9 (124) |
| ν4 | 689.0 (26) | 700.7 (20) | 481.4 (97) | 475.5 (9) |
| ν5 | 565.4 (93) | 487.8 (95) | 384.0 (4) | 384.1 (91) |
| ν6 | 311.1 (14) | 315.6 (2) | 284.7 (3) | 293.5 (5) |
| ZPVE | 3536.2 | 3530.9 | 2895.4 | 2847.0 |
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