Vibrational Frequencies calculated at CISD/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 |
3152 |
2945 |
5.69 |
|
|
|
2 |
A1 |
2851 |
2664 |
17.75 |
|
|
|
3 |
A1 |
1540 |
1439 |
40.16 |
|
|
|
4 |
A1 |
1362 |
1273 |
1.77 |
|
|
|
5 |
B1 |
831 |
777 |
101.64 |
|
|
|
6 |
B1 |
634 |
592 |
0.43 |
|
|
|
7 |
B2 |
3215 |
3004 |
0.00 |
|
|
|
8 |
B2 |
981 |
917 |
62.09 |
|
|
|
9 |
B2 |
528 |
494 |
1.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7547.5 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 7052.4 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.