Vibrational Frequencies calculated at MP3/6-31G*
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 |
2528 |
2373 |
28.24 |
|
|
|
2 |
A1 |
1822 |
1710 |
11.28 |
|
|
|
3 |
A1 |
1030 |
967 |
0.67 |
|
|
|
4 |
A1 |
948 |
890 |
21.61 |
|
|
|
5 |
A2 |
1227 |
1152 |
0.00 |
|
|
|
6 |
B1 |
2546 |
2390 |
66.79 |
|
|
|
7 |
B1 |
870 |
816 |
20.10 |
|
|
|
8 |
B2 |
1384 |
1299 |
362.41 |
|
|
|
9 |
B2 |
1123 |
1054 |
300.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6739.0 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 6325.2 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.