Vibrational Frequencies calculated at MP3/6-31G*
| 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' |
3826 |
3591 |
70.50 |
|
|
|
| 2 |
A' |
3317 |
3113 |
5.56 |
|
|
|
| 3 |
A' |
3196 |
3000 |
2.20 |
|
|
|
| 4 |
A' |
1768 |
1659 |
0.83 |
|
|
|
| 5 |
A' |
1503 |
1411 |
21.14 |
|
|
|
| 6 |
A' |
1404 |
1318 |
83.55 |
|
|
|
| 7 |
A' |
1229 |
1153 |
10.16 |
|
|
|
| 8 |
A' |
971 |
911 |
87.38 |
|
|
|
| 9 |
A' |
545 |
511 |
7.72 |
|
|
|
| 10 |
A" |
987 |
926 |
38.22 |
|
|
|
| 11 |
A" |
813 |
763 |
3.53 |
|
|
|
| 12 |
A" |
412 |
387 |
154.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9984.3 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 9371.3 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.