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' |
3260 |
3128 |
1.33 |
|
|
|
| 2 |
A' |
3216 |
3085 |
4.45 |
|
|
|
| 3 |
A' |
3108 |
2981 |
3.63 |
|
|
|
| 4 |
A' |
1646 |
1579 |
1.13 |
|
|
|
| 5 |
A' |
1392 |
1336 |
5.93 |
|
|
|
| 6 |
A' |
1082 |
1038 |
8.95 |
|
|
|
| 7 |
A' |
739 |
709 |
16.67 |
|
|
|
| 8 |
A" |
919 |
881 |
67.49 |
|
|
|
| 9 |
A" |
814 |
781 |
4.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8087.7 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 7759.3 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.