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 |
2780 |
2636 |
103.48 |
|
|
|
| 2 |
A1 |
1180 |
1119 |
129.34 |
|
|
|
| 3 |
A1 |
537 |
509 |
24.30 |
|
|
|
| 4 |
B1 |
954 |
905 |
85.36 |
|
|
|
| 5 |
B2 |
1441 |
1366 |
450.50 |
|
|
|
| 6 |
B2 |
1126 |
1068 |
0.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4009.7 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 3800.8 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.