Vibrational Frequencies calculated at CCSD/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 |
3200 |
3012 |
1.17 |
|
|
|
| 2 |
A1 |
1695 |
1595 |
58.03 |
|
|
|
| 3 |
A1 |
1426 |
1342 |
0.00 |
|
|
|
| 4 |
A1 |
616 |
580 |
13.49 |
|
|
|
| 5 |
A1 |
301 |
283 |
0.06 |
|
|
|
| 6 |
A2 |
714 |
672 |
0.00 |
|
|
|
| 7 |
B1 |
919 |
865 |
44.78 |
|
|
|
| 8 |
B1 |
473 |
445 |
3.87 |
|
|
|
| 9 |
B2 |
3300 |
3106 |
0.05 |
|
|
|
| 10 |
B2 |
1131 |
1065 |
86.80 |
|
|
|
| 11 |
B2 |
820 |
772 |
69.58 |
|
|
|
| 12 |
B2 |
376 |
354 |
0.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7485.8 cm
-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 7045.7 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.