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 |
1806 |
1740 |
276.05 |
|
|
|
| 2 |
A1 |
1022 |
984 |
137.26 |
|
|
|
| 3 |
A1 |
754 |
727 |
94.06 |
|
|
|
| 4 |
A1 |
665 |
640 |
119.82 |
|
|
|
| 5 |
B1 |
690 |
665 |
54.99 |
|
|
|
| 6 |
B1 |
274 |
264 |
84.88 |
|
|
|
| 7 |
B2 |
1069 |
1030 |
296.14 |
|
|
|
| 8 |
B2 |
621 |
598 |
57.34 |
|
|
|
| 9 |
B2 |
518 |
499 |
11.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3708.9 cm
-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 3573.9 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.