Vibrational Frequencies calculated at MP2=FULL/cc-pVQZ
| 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 |
3892 |
3725 |
76.27 |
|
|
|
| 2 |
A |
3365 |
3221 |
6.49 |
|
|
|
| 3 |
A |
3215 |
3077 |
18.17 |
|
|
|
| 4 |
A |
1521 |
1456 |
8.22 |
|
|
|
| 5 |
A |
1378 |
1319 |
23.37 |
|
|
|
| 6 |
A |
1232 |
1179 |
109.79 |
|
|
|
| 7 |
A |
1076 |
1029 |
50.99 |
|
|
|
| 8 |
A |
601 |
575 |
84.11 |
|
|
|
| 9 |
A |
432 |
413 |
58.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8355.9 cm
-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 7997.5 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.