Vibrational Frequencies calculated at CCSD(T)/6-31G*
| 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 |
3227 |
3104 |
|
|
|
|
| 2 |
A1 |
1798 |
1730 |
|
|
|
|
| 3 |
A1 |
1431 |
1376 |
|
|
|
|
| 4 |
A1 |
937 |
901 |
|
|
|
|
| 5 |
A1 |
536 |
516 |
|
|
|
|
| 6 |
A2 |
723 |
696 |
|
|
|
|
| 7 |
B1 |
781 |
752 |
|
|
|
|
| 8 |
B1 |
589 |
567 |
|
|
|
|
| 9 |
B2 |
3328 |
3202 |
|
|
|
|
| 10 |
B2 |
1369 |
1317 |
|
|
|
|
| 11 |
B2 |
977 |
940 |
|
|
|
|
| 12 |
B2 |
429 |
412 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8061.9 cm
-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 7756.4 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.