Vibrational Frequencies calculated at CCSD/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 |
3224 |
3082 |
5.97 |
|
|
|
| 2 |
A1 |
1807 |
1727 |
276.32 |
|
|
|
| 3 |
A1 |
1431 |
1367 |
3.85 |
|
|
|
| 4 |
A1 |
954 |
912 |
74.30 |
|
|
|
| 5 |
A1 |
558 |
534 |
5.21 |
|
|
|
| 6 |
A2 |
732 |
700 |
0.00 |
|
|
|
| 7 |
B1 |
843 |
806 |
65.70 |
|
|
|
| 8 |
B1 |
634 |
606 |
0.17 |
|
|
|
| 9 |
B2 |
3329 |
3182 |
0.32 |
|
|
|
| 10 |
B2 |
1359 |
1299 |
225.21 |
|
|
|
| 11 |
B2 |
983 |
939 |
18.43 |
|
|
|
| 12 |
B2 |
441 |
422 |
0.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8147.1 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 7787.0 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.