Vibrational Frequencies calculated at MP2=FULL/6-31+G**
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 |
2753 |
2586 |
39.80 |
|
|
|
2 |
A1 |
2292 |
2153 |
107.00 |
|
|
|
3 |
A1 |
1479 |
1389 |
66.69 |
|
|
|
4 |
A1 |
1075 |
1009 |
0.85 |
|
|
|
5 |
A2 |
908 |
853 |
0.00 |
|
|
|
6 |
B1 |
2877 |
2702 |
93.71 |
|
|
|
7 |
B1 |
1106 |
1039 |
1.44 |
|
|
|
8 |
B2 |
2151 |
2020 |
0.47 |
|
|
|
9 |
B2 |
764 |
717 |
0.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7702.0 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 7233.7 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.