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' |
3581 |
3183 |
0.38 |
|
|
|
| 2 |
A' |
3545 |
3151 |
5.56 |
|
|
|
| 3 |
A' |
3432 |
3050 |
14.02 |
|
|
|
| 4 |
A' |
1685 |
1498 |
2.22 |
|
|
|
| 5 |
A' |
1477 |
1313 |
1.12 |
|
|
|
| 6 |
A' |
1241 |
1103 |
6.47 |
|
|
|
| 7 |
A' |
842 |
748 |
5.00 |
|
|
|
| 8 |
A" |
1086 |
965 |
18.62 |
|
|
|
| 9 |
A" |
1035 |
920 |
4.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8960.9 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 7965.3 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.