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 |
3098 |
2701 |
8.60 |
|
|
|
| 2 |
A1 |
2508 |
2187 |
27.61 |
|
|
|
| 3 |
A1 |
1533 |
1337 |
26.75 |
|
|
|
| 4 |
A1 |
1292 |
1126 |
0.83 |
|
|
|
| 5 |
A2 |
695 |
606 |
0.00 |
|
|
|
| 6 |
B1 |
3234 |
2820 |
10.91 |
|
|
|
| 7 |
B1 |
1272 |
1109 |
1.14 |
|
|
|
| 8 |
B2 |
2069 |
1804 |
301.44 |
|
|
|
| 9 |
B2 |
753 |
657 |
30.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8227.5 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 7173.6 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.