Vibrational Frequencies calculated at CCSD=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 |
A1 |
3143 |
3143 |
6.91 |
|
|
|
| 2 |
A1 |
1457 |
1457 |
0.01 |
|
|
|
| 3 |
A1 |
721 |
721 |
11.29 |
|
|
|
| 4 |
A1 |
288 |
288 |
0.48 |
|
|
|
| 5 |
A2 |
1182 |
1182 |
0.00 |
|
|
|
| 6 |
B1 |
3226 |
3226 |
0.04 |
|
|
|
| 7 |
B1 |
905 |
905 |
0.91 |
|
|
|
| 8 |
B2 |
1291 |
1291 |
41.90 |
|
|
|
| 9 |
B2 |
776 |
776 |
120.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6494.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6494.3 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.