Vibrational Frequencies calculated at CCD/cc-pVDZ
| 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 |
1629 |
1558 |
0.00 |
|
|
|
| 2 |
A1 |
745 |
713 |
0.00 |
|
|
|
| 3 |
A1 |
398 |
381 |
0.00 |
|
|
|
| 4 |
B1 |
161 |
154 |
0.00 |
|
|
|
| 5 |
B2 |
2193 |
2098 |
851.09 |
|
|
|
| 6 |
B2 |
1077 |
1030 |
510.16 |
|
|
|
| 7 |
B2 |
590 |
565 |
20.01 |
|
|
|
| 8 |
E |
1339 |
1281 |
293.40 |
|
|
|
| 8 |
E |
1339 |
1281 |
293.40 |
|
|
|
| 9 |
E |
651 |
623 |
33.29 |
|
|
|
| 9 |
E |
651 |
623 |
33.29 |
|
|
|
| 10 |
E |
559 |
535 |
2.37 |
|
|
|
| 10 |
E |
559 |
535 |
2.37 |
|
|
|
| 11 |
E |
96 |
92 |
0.02 |
|
|
|
| 11 |
E |
96 |
92 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6041.2 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 5779.7 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.