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 |
3399 |
3210 |
0.07 |
|
|
|
2 |
A1 |
1681 |
1588 |
40.41 |
|
|
|
3 |
A1 |
1461 |
1380 |
20.23 |
|
|
|
4 |
B1 |
736 |
695 |
221.28 |
|
|
|
5 |
B2 |
3461 |
3268 |
2.01 |
|
|
|
6 |
B2 |
1053 |
994 |
0.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5895.2 cm
-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 5566.9 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.