Vibrational Frequencies calculated at QCISD/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 |
1619 |
1560 |
0.87 |
|
|
|
2 |
A1 |
848 |
817 |
29.77 |
|
|
|
3 |
A1 |
357 |
344 |
0.73 |
|
|
|
4 |
A1 |
199 |
192 |
0.03 |
|
|
|
5 |
A2 |
179 |
173 |
0.00 |
|
|
|
6 |
B1 |
107 |
103 |
0.08 |
|
|
|
7 |
B2 |
1564 |
1507 |
494.69 |
|
|
|
8 |
B2 |
604 |
582 |
1.73 |
|
|
|
9 |
B2 |
502 |
483 |
602.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2988.5 cm
-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 2879.7 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.