Vibrational Frequencies calculated at QCISD(T)=FULL/cc-pVTZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3630 |
3474 |
|
|
|
|
| 2 |
A1 |
2597 |
2485 |
|
|
|
|
| 3 |
A1 |
1660 |
1588 |
|
|
|
|
| 4 |
A1 |
1380 |
1320 |
|
|
|
|
| 5 |
A1 |
1170 |
1120 |
|
|
|
|
| 6 |
A2 |
874 |
836 |
|
|
|
|
| 7 |
B1 |
1021 |
977 |
|
|
|
|
| 8 |
B1 |
640 |
612 |
|
|
|
|
| 9 |
B2 |
3722 |
3561 |
|
|
|
|
| 10 |
B2 |
2678 |
2563 |
|
|
|
|
| 11 |
B2 |
1148 |
1098 |
|
|
|
|
| 12 |
B2 |
739 |
707 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10628.7 cm
-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 10170.6 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.