Vibrational Frequencies calculated at MP2/TZVP
| 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 |
3835 |
3635 |
13.96 |
|
|
|
| 2 |
A1 |
1854 |
1757 |
513.68 |
|
|
|
| 3 |
A1 |
1315 |
1246 |
22.11 |
|
|
|
| 4 |
A1 |
987 |
936 |
24.89 |
|
|
|
| 5 |
A1 |
559 |
530 |
4.56 |
|
|
|
| 6 |
A2 |
499 |
473 |
0.00 |
|
|
|
| 7 |
B1 |
782 |
741 |
49.57 |
|
|
|
| 8 |
B1 |
594 |
563 |
243.77 |
|
|
|
| 9 |
B2 |
3833 |
3633 |
193.75 |
|
|
|
| 10 |
B2 |
1477 |
1400 |
140.63 |
|
|
|
| 11 |
B2 |
1181 |
1119 |
470.97 |
|
|
|
| 12 |
B2 |
611 |
580 |
47.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8762.0 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 8305.5 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.