Vibrational Frequencies calculated at QCISD/cc-pVDZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A |
3073 |
2948 |
45.70 |
|
|
|
| 2 |
A |
3048 |
2924 |
37.05 |
|
|
|
| 3 |
A |
2972 |
2851 |
4.58 |
|
|
|
| 4 |
A |
1524 |
1462 |
6.33 |
|
|
|
| 5 |
A |
1390 |
1334 |
7.78 |
|
|
|
| 6 |
A |
1359 |
1304 |
15.30 |
|
|
|
| 7 |
A |
1128 |
1082 |
12.52 |
|
|
|
| 8 |
A |
979 |
939 |
2.07 |
|
|
|
| 9 |
A |
780 |
749 |
53.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8126.1 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 7796.2 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.