Vibrational Frequencies calculated at MP2/STO-3G
| 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 |
3633 |
3168 |
17.16 |
|
|
|
| 2 |
A1 |
1813 |
1580 |
32.67 |
|
|
|
| 3 |
A1 |
1472 |
1284 |
39.72 |
|
|
|
| 4 |
B1 |
716 |
624 |
179.90 |
|
|
|
| 5 |
B2 |
3816 |
3327 |
0.21 |
|
|
|
| 6 |
B2 |
1046 |
912 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6247.1 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 5446.8 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.