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' |
3569 |
3172 |
1.73 |
|
|
|
| 2 |
A' |
3419 |
3039 |
0.73 |
|
|
|
| 3 |
A' |
2833 |
2519 |
65.91 |
|
|
|
| 4 |
A' |
1667 |
1482 |
2.82 |
|
|
|
| 5 |
A' |
1228 |
1091 |
29.91 |
|
|
|
| 6 |
A' |
1071 |
952 |
1.08 |
|
|
|
| 7 |
A' |
879 |
781 |
1.18 |
|
|
|
| 8 |
A" |
1016 |
903 |
1.19 |
|
|
|
| 9 |
A" |
921 |
819 |
28.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8301.2 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 7379.0 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.