Vibrational Frequencies calculated at CCD/aug-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 |
3230 |
3091 |
6.50 |
|
|
|
| 2 |
A1 |
1822 |
1744 |
274.20 |
|
|
|
| 3 |
A1 |
1433 |
1372 |
3.74 |
|
|
|
| 4 |
A1 |
960 |
919 |
75.07 |
|
|
|
| 5 |
A1 |
561 |
537 |
5.36 |
|
|
|
| 6 |
A2 |
735 |
703 |
0.00 |
|
|
|
| 7 |
B1 |
851 |
815 |
65.90 |
|
|
|
| 8 |
B1 |
639 |
611 |
0.14 |
|
|
|
| 9 |
B2 |
3335 |
3192 |
0.39 |
|
|
|
| 10 |
B2 |
1368 |
1310 |
226.60 |
|
|
|
| 11 |
B2 |
985 |
943 |
17.57 |
|
|
|
| 12 |
B2 |
443 |
424 |
0.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8181.5 cm
-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 7829.7 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.