Vibrational Frequencies calculated at MP3=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 |
3192 |
2974 |
37.83 |
|
|
|
2 |
A1 |
1598 |
1488 |
2.67 |
|
|
|
3 |
A1 |
1148 |
1069 |
108.69 |
|
|
|
4 |
A1 |
528 |
492 |
6.87 |
|
|
|
5 |
A2 |
1315 |
1225 |
0.00 |
|
|
|
6 |
B1 |
3278 |
3054 |
31.39 |
|
|
|
7 |
B1 |
1209 |
1126 |
21.15 |
|
|
|
8 |
B2 |
1507 |
1404 |
33.94 |
|
|
|
9 |
B2 |
1150 |
1071 |
253.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7462.4 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 6952.0 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.