Vibrational Frequencies calculated at CCSD/3-21G*
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 |
2943 |
2775 |
28.30 |
|
|
|
2 |
A1 |
1716 |
1618 |
22.77 |
|
|
|
3 |
A1 |
1557 |
1468 |
14.53 |
|
|
|
4 |
B1 |
1193 |
1125 |
5.38 |
|
|
|
5 |
B2 |
2999 |
2828 |
140.14 |
|
|
|
6 |
B2 |
1293 |
1220 |
11.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5850.2 cm
-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 5517.3 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.