Vibrational Frequencies calculated at CCSD/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 |
3165 |
3008 |
9.15 |
|
|
|
| 2 |
A1 |
2842 |
2701 |
17.39 |
|
|
|
| 3 |
A1 |
1511 |
1436 |
45.97 |
|
|
|
| 4 |
A1 |
1292 |
1228 |
4.35 |
|
|
|
| 5 |
B1 |
746 |
709 |
75.57 |
|
|
|
| 6 |
B1 |
635 |
603 |
0.92 |
|
|
|
| 7 |
B2 |
3239 |
3079 |
0.99 |
|
|
|
| 8 |
B2 |
921 |
875 |
39.06 |
|
|
|
| 9 |
B2 |
419 |
398 |
0.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7384.3 cm
-1
Scaled (by 0.9505) Zero Point Vibrational Energy (zpe) 7018.8 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.