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 |
1269 |
1199 |
174.70 |
|
|
|
2 |
A1 |
861 |
813 |
112.29 |
|
|
|
3 |
A1 |
534 |
504 |
35.11 |
|
|
|
4 |
A1 |
365 |
345 |
0.01 |
|
|
|
5 |
A2 |
359 |
339 |
0.00 |
|
|
|
6 |
B1 |
914 |
863 |
236.75 |
|
|
|
7 |
B1 |
516 |
488 |
29.98 |
|
|
|
8 |
B2 |
1503 |
1419 |
275.64 |
|
|
|
9 |
B2 |
521 |
492 |
38.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3421.6 cm
-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 3231.0 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.