Vibrational Frequencies calculated at QCISD(T)/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' |
3283 |
3129 |
|
|
|
|
| 2 |
A' |
3158 |
3010 |
|
|
|
|
| 3 |
A' |
2966 |
2827 |
|
|
|
|
| 4 |
A' |
1594 |
1520 |
|
|
|
|
| 5 |
A' |
1466 |
1397 |
|
|
|
|
| 6 |
A' |
1395 |
1330 |
|
|
|
|
| 7 |
A' |
1146 |
1092 |
|
|
|
|
| 8 |
A' |
961 |
916 |
|
|
|
|
| 9 |
A' |
492 |
469 |
|
|
|
|
| 10 |
A" |
961 |
916 |
|
|
|
|
| 11 |
A" |
690 |
657 |
|
|
|
|
| 12 |
A" |
421 |
401 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9266.7 cm
-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 8832.1 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.