Vibrational Frequencies calculated at CCSD/cc-pVTZ
| 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 |
2979 |
8.99 |
|
|
|
| 2 |
A1 |
2837 |
2670 |
18.25 |
|
|
|
| 3 |
A1 |
1507 |
1418 |
43.30 |
|
|
|
| 4 |
A1 |
1295 |
1219 |
4.00 |
|
|
|
| 5 |
B1 |
747 |
703 |
76.90 |
|
|
|
| 6 |
B1 |
616 |
580 |
0.63 |
|
|
|
| 7 |
B2 |
3237 |
3047 |
0.80 |
|
|
|
| 8 |
B2 |
919 |
865 |
40.47 |
|
|
|
| 9 |
B2 |
418 |
394 |
0.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7370.2 cm
-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 6936.8 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.