Vibrational Frequencies calculated at CCSD/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 |
3168 |
3001 |
0.00 |
|
|
|
| 2 |
A1 |
1494 |
1415 |
0.00 |
|
|
|
| 3 |
A1 |
1097 |
1039 |
0.00 |
|
|
|
| 4 |
B1 |
867 |
821 |
0.00 |
|
|
|
| 5 |
B2 |
3167 |
3000 |
3.03 |
|
|
|
| 6 |
B2 |
2052 |
1944 |
30.94 |
|
|
|
| 7 |
B2 |
1436 |
1361 |
1.30 |
|
|
|
| 8 |
E |
3261 |
3089 |
2.27 |
|
|
|
| 8 |
E |
3261 |
3089 |
2.27 |
|
|
|
| 9 |
E |
1024 |
970 |
1.20 |
|
|
|
| 9 |
E |
1024 |
970 |
1.20 |
|
|
|
| 10 |
E |
858 |
813 |
47.33 |
|
|
|
| 10 |
E |
858 |
813 |
47.33 |
|
|
|
| 11 |
E |
352 |
334 |
3.83 |
|
|
|
| 11 |
E |
352 |
334 |
3.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12135.5 cm
-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 11495.9 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.