Vibrational Frequencies calculated at CCD/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 |
3155 |
3019 |
5.46 |
|
|
|
| 2 |
A1 |
1505 |
1440 |
0.06 |
|
|
|
| 3 |
A1 |
740 |
708 |
10.95 |
|
|
|
| 4 |
A1 |
291 |
278 |
0.49 |
|
|
|
| 5 |
A2 |
1211 |
1159 |
0.00 |
|
|
|
| 6 |
B1 |
3229 |
3090 |
0.21 |
|
|
|
| 7 |
B1 |
927 |
887 |
0.92 |
|
|
|
| 8 |
B2 |
1327 |
1270 |
40.43 |
|
|
|
| 9 |
B2 |
804 |
769 |
111.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6593.9 cm
-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 6310.3 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.