Vibrational Frequencies calculated at MP2=FULL/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 |
2714 |
2591 |
25.75 |
|
|
|
| 2 |
A1 |
2136 |
2040 |
107.48 |
|
|
|
| 3 |
A1 |
1323 |
1264 |
75.32 |
|
|
|
| 4 |
A1 |
816 |
779 |
41.80 |
|
|
|
| 5 |
A2 |
932 |
890 |
0.00 |
|
|
|
| 6 |
B1 |
2847 |
2718 |
67.32 |
|
|
|
| 7 |
B1 |
1113 |
1063 |
0.96 |
|
|
|
| 8 |
B2 |
2066 |
1973 |
5.69 |
|
|
|
| 9 |
B2 |
755 |
721 |
1.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7351.3 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 7019.0 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.