Vibrational Frequencies calculated at CCSD/cc-pV(T+d)Z
| 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 |
1435 |
1435 |
250.44 |
|
|
|
| 2 |
A1 |
844 |
844 |
53.27 |
|
|
|
| 3 |
A1 |
627 |
627 |
3.80 |
|
|
|
| 4 |
A1 |
591 |
591 |
32.89 |
|
|
|
| 5 |
A1 |
195 |
195 |
0.01 |
|
|
|
| 6 |
A2 |
580 |
580 |
0.00 |
|
|
|
| 7 |
B1 |
976 |
976 |
263.50 |
|
|
|
| 8 |
B1 |
583 |
583 |
26.78 |
|
|
|
| 9 |
B1 |
273 |
273 |
0.23 |
|
|
|
| 10 |
B2 |
881 |
881 |
493.38 |
|
|
|
| 11 |
B2 |
663 |
663 |
45.77 |
|
|
|
| 12 |
B2 |
575 |
575 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4111.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4111.3 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.