Vibrational Frequencies calculated at QCISD/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 |
A1 |
1613 |
1544 |
0.00 |
|
|
|
| 2 |
A1 |
740 |
708 |
0.00 |
|
|
|
| 3 |
A1 |
398 |
381 |
0.00 |
|
|
|
| 4 |
B1 |
161 |
154 |
0.00 |
|
|
|
| 5 |
B2 |
2171 |
2079 |
897.29 |
|
|
|
| 6 |
B2 |
1072 |
1026 |
518.10 |
|
|
|
| 7 |
B2 |
591 |
566 |
20.08 |
|
|
|
| 8 |
E |
1316 |
1260 |
298.18 |
|
|
|
| 8 |
E |
1316 |
1260 |
298.18 |
|
|
|
| 9 |
E |
649 |
621 |
34.31 |
|
|
|
| 9 |
E |
649 |
621 |
34.31 |
|
|
|
| 10 |
E |
562 |
538 |
1.42 |
|
|
|
| 10 |
E |
562 |
538 |
1.42 |
|
|
|
| 11 |
E |
97 |
93 |
0.02 |
|
|
|
| 11 |
E |
97 |
93 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5996.0 cm
-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 5740.6 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.