Vibrational Frequencies calculated at MP2=FULL/3-21G*
| 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' |
3298 |
3126 |
1.94 |
|
|
|
| 2 |
A' |
3228 |
3060 |
5.39 |
|
|
|
| 3 |
A' |
3139 |
2976 |
1.59 |
|
|
|
| 4 |
A' |
1748 |
1657 |
2.83 |
|
|
|
| 5 |
A' |
1514 |
1436 |
7.14 |
|
|
|
| 6 |
A' |
1164 |
1104 |
10.29 |
|
|
|
| 7 |
A' |
813 |
770 |
19.35 |
|
|
|
| 8 |
A" |
1084 |
1027 |
83.29 |
|
|
|
| 9 |
A" |
1012 |
959 |
25.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8499.9 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 8057.9 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.