Vibrational Frequencies calculated at CCSD(T)/aug-cc-pVQZ
| 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 |
3605 |
3466 |
|
|
|
|
| 2 |
A1 |
2586 |
2486 |
|
|
|
|
| 3 |
A1 |
1652 |
1588 |
|
|
|
|
| 4 |
A1 |
1362 |
1309 |
|
|
|
|
| 5 |
A1 |
1159 |
1115 |
|
|
|
|
| 6 |
A2 |
860 |
827 |
|
|
|
|
| 7 |
B1 |
1016 |
977 |
|
|
|
|
| 8 |
B1 |
616 |
592 |
|
|
|
|
| 9 |
B2 |
3705 |
3562 |
|
|
|
|
| 10 |
B2 |
2666 |
2563 |
|
|
|
|
| 11 |
B2 |
1141 |
1097 |
|
|
|
|
| 12 |
B2 |
738 |
710 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10553.4 cm
-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 10146.1 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.