Vibrational Frequencies calculated at MP2/3-21G*
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 |
3168 |
3013 |
12.77 |
|
|
|
2 |
A1 |
2881 |
2741 |
18.81 |
|
|
|
3 |
A1 |
1530 |
1455 |
42.81 |
|
|
|
4 |
A1 |
1362 |
1296 |
1.39 |
|
|
|
5 |
B1 |
819 |
779 |
109.15 |
|
|
|
6 |
B1 |
658 |
626 |
0.02 |
|
|
|
7 |
B2 |
3237 |
3079 |
0.71 |
|
|
|
8 |
B2 |
984 |
936 |
65.97 |
|
|
|
9 |
B2 |
510 |
485 |
3.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7574.4 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 7205.5 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.