Vibrational Frequencies calculated at CID/6-311G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
2679 |
2489 |
8.35 |
|
|
|
2 |
A |
949 |
882 |
0.70 |
|
|
|
3 |
A |
521 |
484 |
0.01 |
|
|
|
4 |
A |
442 |
411 |
21.73 |
|
|
|
5 |
B |
2677 |
2488 |
12.51 |
|
|
|
6 |
B |
948 |
881 |
9.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4107.8 cm
-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 3816.6 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.