Vibrational Frequencies calculated at MP2/3-21G*
| 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 |
3246 |
3088 |
20.86 |
|
|
|
| 2 |
A1 |
2238 |
2129 |
202.26 |
|
|
|
| 3 |
A1 |
1478 |
1406 |
22.12 |
|
|
|
| 4 |
A1 |
1077 |
1024 |
5.29 |
|
|
|
| 5 |
B1 |
535 |
509 |
3.18 |
|
|
|
| 6 |
B1 |
263 |
250 |
238.05 |
|
|
|
| 7 |
B2 |
3380 |
3215 |
0.35 |
|
|
|
| 8 |
B2 |
1164 |
1108 |
0.29 |
|
|
|
| 9 |
B2 |
436 |
415 |
0.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6908.0 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 6571.5 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.