Vibrational Frequencies calculated at QCISD(T)=FULL/aug-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' |
3588 |
3480 |
|
|
|
|
| 2 |
A' |
3432 |
3329 |
|
|
|
|
| 3 |
A' |
2904 |
2817 |
|
|
|
|
| 4 |
A' |
1688 |
1638 |
|
|
|
|
| 5 |
A' |
1405 |
1363 |
|
|
|
|
| 6 |
A' |
1379 |
1338 |
|
|
|
|
| 7 |
A' |
1059 |
1027 |
|
|
|
|
| 8 |
A" |
1131 |
1097 |
|
|
|
|
| 9 |
A" |
777 |
754 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8680.8 cm
-1
Scaled (by 0.9701) Zero Point Vibrational Energy (zpe) 8421.2 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.