Vibrational Frequencies calculated at CCSD/aug-cc-pCVTZ
| 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 |
3100 |
3100 |
37.93 |
|
|
|
| 2 |
A1 |
1569 |
1569 |
0.52 |
|
|
|
| 3 |
A1 |
1149 |
1149 |
101.10 |
|
|
|
| 4 |
A1 |
540 |
540 |
5.52 |
|
|
|
| 5 |
A2 |
1298 |
1298 |
0.00 |
|
|
|
| 6 |
B1 |
3173 |
3173 |
27.37 |
|
|
|
| 7 |
B1 |
1207 |
1207 |
17.88 |
|
|
|
| 8 |
B2 |
1486 |
1486 |
16.58 |
|
|
|
| 9 |
B2 |
1142 |
1142 |
245.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7332.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7332.4 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.