Vibrational Frequencies calculated at MP2=FULL/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 |
A |
3901 |
3468 |
24.66 |
|
|
|
| 2 |
A |
3587 |
3189 |
5.38 |
|
|
|
| 3 |
A |
3403 |
3025 |
5.03 |
|
|
|
| 4 |
A |
1671 |
1485 |
20.21 |
|
|
|
| 5 |
A |
1593 |
1416 |
12.66 |
|
|
|
| 6 |
A |
1292 |
1149 |
27.34 |
|
|
|
| 7 |
A |
1146 |
1019 |
25.06 |
|
|
|
| 8 |
A |
894 |
794 |
13.81 |
|
|
|
| 9 |
A |
512 |
455 |
57.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8999.2 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 7999.4 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.