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 |
1172 |
1129 |
450.97 |
|
|
|
| 2 |
A1 |
639 |
616 |
32.83 |
|
|
|
| 3 |
A1 |
398 |
383 |
10.33 |
|
|
|
| 4 |
B1 |
553 |
533 |
85.05 |
|
|
|
| 5 |
B2 |
1368 |
1319 |
311.08 |
|
|
|
| 6 |
B2 |
333 |
321 |
7.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2231.4 cm
-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 2150.2 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.