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 |
1165 |
1096 |
0.00 |
|
|
|
| 2 |
A1 |
410 |
386 |
0.00 |
|
|
|
| 3 |
A1 |
175 |
164 |
0.00 |
|
|
|
| 4 |
B1 |
24 |
23 |
0.00 |
|
|
|
| 5 |
B2 |
744 |
701 |
154.36 |
|
|
|
| 6 |
B2 |
295 |
278 |
5.09 |
|
|
|
| 7 |
E |
946 |
890 |
305.08 |
|
|
|
| 7 |
E |
946 |
890 |
305.08 |
|
|
|
| 8 |
E |
506 |
477 |
8.26 |
|
|
|
| 8 |
E |
506 |
477 |
8.26 |
|
|
|
| 9 |
E |
99 |
93 |
1.00 |
|
|
|
| 9 |
E |
99 |
93 |
1.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2957.4 cm
-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 2783.5 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.