Vibrational Frequencies calculated at MP2=FULL/6-31G*
| 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 |
3275 |
3086 |
27.12 |
|
|
|
| 2 |
A1 |
2411 |
2271 |
249.20 |
|
|
|
| 3 |
A1 |
1468 |
1383 |
21.04 |
|
|
|
| 4 |
A1 |
1189 |
1120 |
2.79 |
|
|
|
| 5 |
B1 |
574 |
541 |
0.94 |
|
|
|
| 6 |
B1 |
62i |
58i |
178.14 |
|
|
|
| 7 |
B2 |
3410 |
3213 |
4.11 |
|
|
|
| 8 |
B2 |
1139 |
1073 |
0.55 |
|
|
|
| 9 |
B2 |
452 |
426 |
1.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6928.0 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 6527.6 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.