Vibrational Frequencies calculated at MP2/aug-cc-pVTZ
| 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 |
3236 |
3083 |
25.52 |
|
|
|
| 2 |
A1 |
2353 |
2243 |
331.01 |
|
|
|
| 3 |
A1 |
1429 |
1362 |
20.27 |
|
|
|
| 4 |
A1 |
1159 |
1105 |
8.24 |
|
|
|
| 5 |
B1 |
565 |
539 |
5.51 |
|
|
|
| 6 |
B1 |
85 |
81 |
145.29 |
|
|
|
| 7 |
B2 |
3377 |
3218 |
7.37 |
|
|
|
| 8 |
B2 |
1114 |
1061 |
1.88 |
|
|
|
| 9 |
B2 |
442 |
421 |
0.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6880.2 cm
-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 6556.2 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.