Vibrational Frequencies calculated at QCISD/aug-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 |
3148 |
3030 |
5.85 |
|
|
|
| 2 |
A1 |
1500 |
1444 |
0.03 |
|
|
|
| 3 |
A1 |
733 |
706 |
10.98 |
|
|
|
| 4 |
A1 |
289 |
278 |
0.47 |
|
|
|
| 5 |
A2 |
1204 |
1158 |
0.00 |
|
|
|
| 6 |
B1 |
3222 |
3101 |
0.14 |
|
|
|
| 7 |
B1 |
924 |
889 |
0.88 |
|
|
|
| 8 |
B2 |
1319 |
1269 |
40.98 |
|
|
|
| 9 |
B2 |
791 |
761 |
116.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6564.7 cm
-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 6317.9 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.