Vibrational Frequencies calculated at MP3/6-31+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 |
3169 |
2949 |
45.00 |
|
|
|
2 |
A1 |
1619 |
1507 |
5.96 |
|
|
|
3 |
A1 |
1170 |
1089 |
102.12 |
|
|
|
4 |
A1 |
533 |
496 |
6.00 |
|
|
|
5 |
A2 |
1319 |
1227 |
0.00 |
|
|
|
6 |
B1 |
3246 |
3020 |
60.95 |
|
|
|
7 |
B1 |
1226 |
1141 |
24.19 |
|
|
|
8 |
B2 |
1539 |
1432 |
50.05 |
|
|
|
9 |
B2 |
1194 |
1111 |
196.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7506.9 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 6985.2 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.