Vibrational Frequencies calculated at MP2/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 |
A1 |
3111 |
2950 |
24.98 |
|
|
|
2 |
A1 |
1500 |
1423 |
2.25 |
|
|
|
3 |
A1 |
1103 |
1046 |
3.55 |
|
|
|
4 |
B1 |
1023 |
970 |
41.49 |
|
|
|
5 |
B2 |
3207 |
3042 |
3.17 |
|
|
|
6 |
B2 |
1012 |
960 |
2.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5478.1 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 5195.5 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.