Vibrational Frequencies calculated at CISD/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 |
1330 |
1231 |
196.77 |
|
|
|
2 |
A1 |
911 |
844 |
123.56 |
|
|
|
3 |
A1 |
563 |
521 |
42.48 |
|
|
|
4 |
A1 |
383 |
355 |
0.02 |
|
|
|
5 |
A2 |
378 |
350 |
0.00 |
|
|
|
6 |
B1 |
958 |
887 |
262.80 |
|
|
|
7 |
B1 |
548 |
508 |
37.36 |
|
|
|
8 |
B2 |
1568 |
1452 |
329.81 |
|
|
|
9 |
B2 |
547 |
507 |
42.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3593.0 cm
-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 3326.4 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.