Vibrational Frequencies calculated at CCSD/TZVP
| 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 |
3185 |
3039 |
4.08 |
|
|
|
| 2 |
A1 |
1472 |
1405 |
0.81 |
|
|
|
| 3 |
A1 |
590 |
563 |
4.54 |
|
|
|
| 4 |
A1 |
174 |
166 |
0.10 |
|
|
|
| 5 |
A2 |
1141 |
1089 |
0.00 |
|
|
|
| 6 |
B1 |
3273 |
3124 |
0.35 |
|
|
|
| 7 |
B1 |
834 |
796 |
3.93 |
|
|
|
| 8 |
B2 |
1271 |
1213 |
92.08 |
|
|
|
| 9 |
B2 |
676 |
645 |
74.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6306.8 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 6019.2 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.