Vibrational Frequencies calculated at MP2/aug-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' |
3267 |
3103 |
0.08 |
|
|
|
| 2 |
A' |
3163 |
3004 |
2.08 |
|
|
|
| 3 |
A' |
2433 |
2310 |
73.23 |
|
|
|
| 4 |
A' |
1453 |
1379 |
2.80 |
|
|
|
| 5 |
A' |
1038 |
986 |
23.08 |
|
|
|
| 6 |
A' |
1004 |
954 |
4.98 |
|
|
|
| 7 |
A' |
744 |
706 |
1.23 |
|
|
|
| 8 |
A" |
911 |
865 |
21.06 |
|
|
|
| 9 |
A" |
857 |
814 |
43.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7434.6 cm
-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 7060.7 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.