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 |
A |
3148 |
2984 |
30.43 |
|
|
|
| 2 |
A |
3113 |
2950 |
31.57 |
|
|
|
| 3 |
A |
3029 |
2871 |
4.74 |
|
|
|
| 4 |
A |
1556 |
1475 |
5.95 |
|
|
|
| 5 |
A |
1437 |
1362 |
9.37 |
|
|
|
| 6 |
A |
1430 |
1355 |
12.04 |
|
|
|
| 7 |
A |
1129 |
1070 |
12.31 |
|
|
|
| 8 |
A |
988 |
936 |
2.89 |
|
|
|
| 9 |
A |
818 |
775 |
53.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8323.1 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 7889.5 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.