Vibrational Frequencies calculated at MP3/cc-pV(T+d)Z
| 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 |
3206 |
3206 |
22.07 |
|
|
|
| 2 |
A1 |
1848 |
1848 |
361.71 |
|
|
|
| 3 |
A1 |
1415 |
1415 |
0.00 |
|
|
|
| 4 |
A1 |
880 |
880 |
13.28 |
|
|
|
| 5 |
B1 |
743 |
743 |
78.92 |
|
|
|
| 6 |
B1 |
428 |
428 |
4.56 |
|
|
|
| 7 |
B2 |
3297 |
3297 |
2.80 |
|
|
|
| 8 |
B2 |
959 |
959 |
0.54 |
|
|
|
| 9 |
B2 |
368 |
368 |
2.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6572.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6572.9 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.