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 |
A |
3251 |
3028 |
9.56 |
|
|
|
| 2 |
A |
1342 |
1251 |
76.30 |
|
|
|
| 3 |
A |
1213 |
1130 |
116.08 |
|
|
|
| 4 |
A |
862 |
803 |
12.00 |
|
|
|
| 5 |
A |
665 |
620 |
83.92 |
|
|
|
| 6 |
A |
352 |
328 |
2.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3842.5 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 3579.7 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.