Vibrational Frequencies calculated at CID/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' |
2575 |
2399 |
0.00 |
|
|
|
2 |
A2" |
1160 |
1080 |
101.48 |
|
|
|
3 |
E' |
2710 |
2525 |
99.32 |
|
|
|
3 |
E' |
2710 |
2525 |
99.32 |
|
|
|
4 |
E' |
1226 |
1142 |
16.78 |
|
|
|
4 |
E' |
1226 |
1142 |
16.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5803.3 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 5406.4 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.