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 |
938 |
904 |
80.80 |
|
|
|
| 2 |
A1 |
617 |
594 |
18.69 |
|
|
|
| 3 |
A1 |
556 |
536 |
0.11 |
|
|
|
| 4 |
A1 |
390 |
376 |
38.76 |
|
|
|
| 5 |
A1 |
102 |
98 |
0.05 |
|
|
|
| 6 |
A2 |
388 |
374 |
0.00 |
|
|
|
| 7 |
B1 |
787 |
758 |
105.65 |
|
|
|
| 8 |
B1 |
382 |
368 |
30.51 |
|
|
|
| 9 |
B1 |
216 |
209 |
0.63 |
|
|
|
| 10 |
B2 |
805 |
776 |
204.15 |
|
|
|
| 11 |
B2 |
426 |
411 |
29.14 |
|
|
|
| 12 |
B2 |
341 |
329 |
3.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2974.1 cm
-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 2865.8 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.