Vibrational Frequencies calculated at CCSD/6-31G*
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 |
2345 |
2215 |
73.17 |
|
|
|
2 |
A1 |
1013 |
956 |
181.66 |
|
|
|
3 |
A1 |
888 |
839 |
49.52 |
|
|
|
4 |
A1 |
325 |
307 |
20.45 |
|
|
|
5 |
A2 |
764 |
722 |
0.00 |
|
|
|
6 |
B1 |
2357 |
2226 |
191.65 |
|
|
|
7 |
B1 |
741 |
700 |
154.78 |
|
|
|
8 |
B2 |
1043 |
985 |
350.86 |
|
|
|
9 |
B2 |
931 |
880 |
0.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5203.6 cm
-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 4913.8 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.