Vibrational Frequencies calculated at CCSD=FULL/aug-cc-pVTZ
| 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 |
3252 |
3093 |
6.30 |
|
|
|
| 2 |
A1 |
1824 |
1734 |
278.29 |
|
|
|
| 3 |
A1 |
1444 |
1374 |
4.09 |
|
|
|
| 4 |
A1 |
962 |
915 |
76.29 |
|
|
|
| 5 |
A1 |
561 |
533 |
5.31 |
|
|
|
| 6 |
A2 |
736 |
700 |
0.00 |
|
|
|
| 7 |
B1 |
870 |
827 |
66.87 |
|
|
|
| 8 |
B1 |
648 |
616 |
0.11 |
|
|
|
| 9 |
B2 |
3323 |
3161 |
0.38 |
|
|
|
| 10 |
B2 |
1363 |
1296 |
225.46 |
|
|
|
| 11 |
B2 |
988 |
940 |
19.50 |
|
|
|
| 12 |
B2 |
443 |
421 |
0.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8206.5 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 7804.4 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.