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 |
3449 |
3007 |
44.17 |
|
|
|
| 2 |
A1 |
3237 |
2822 |
6.21 |
|
|
|
| 3 |
A1 |
1674 |
1460 |
25.87 |
|
|
|
| 4 |
A1 |
1451 |
1265 |
0.17 |
|
|
|
| 5 |
B1 |
870 |
759 |
23.53 |
|
|
|
| 6 |
B1 |
714 |
622 |
10.08 |
|
|
|
| 7 |
B2 |
3575 |
3117 |
10.36 |
|
|
|
| 8 |
B2 |
1009 |
880 |
89.24 |
|
|
|
| 9 |
B2 |
466 |
406 |
1.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8221.9 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 7168.7 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.