Vibrational Frequencies calculated at MP2=FULL/6-31G
| 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 |
2695 |
2561 |
40.91 |
|
|
|
| 2 |
A1 |
2124 |
2018 |
116.16 |
|
|
|
| 3 |
A1 |
1302 |
1237 |
57.65 |
|
|
|
| 4 |
A1 |
752 |
715 |
33.68 |
|
|
|
| 5 |
A2 |
890 |
846 |
0.00 |
|
|
|
| 6 |
B1 |
2820 |
2679 |
98.71 |
|
|
|
| 7 |
B1 |
1115 |
1059 |
1.47 |
|
|
|
| 8 |
B2 |
2009 |
1909 |
1.43 |
|
|
|
| 9 |
B2 |
785 |
746 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7246.8 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 6885.2 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.