Vibrational Frequencies calculated at MP2=FULL/6-31G(2df,p)
| 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 |
2744 |
2579 |
32.10 |
|
|
|
| 2 |
A1 |
2268 |
2132 |
79.96 |
|
|
|
| 3 |
A1 |
1446 |
1359 |
61.00 |
|
|
|
| 4 |
A1 |
1048 |
985 |
1.08 |
|
|
|
| 5 |
A2 |
878 |
825 |
0.00 |
|
|
|
| 6 |
B1 |
2871 |
2698 |
60.12 |
|
|
|
| 7 |
B1 |
1088 |
1023 |
0.31 |
|
|
|
| 8 |
B2 |
2174 |
2043 |
5.83 |
|
|
|
| 9 |
B2 |
757 |
711 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7636.4 cm
-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 7177.5 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.