Vibrational Frequencies calculated at MP2=FULL/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 |
3195 |
3044 |
15.49 |
|
|
|
| 2 |
A1 |
2890 |
2754 |
17.15 |
|
|
|
| 3 |
A1 |
1510 |
1439 |
50.64 |
|
|
|
| 4 |
A1 |
1286 |
1226 |
5.33 |
|
|
|
| 5 |
B1 |
715 |
682 |
74.80 |
|
|
|
| 6 |
B1 |
622 |
592 |
25.53 |
|
|
|
| 7 |
B2 |
3278 |
3123 |
2.56 |
|
|
|
| 8 |
B2 |
932 |
888 |
53.50 |
|
|
|
| 9 |
B2 |
374 |
357 |
3.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7401.7 cm
-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 7051.6 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.