Vibrational Frequencies calculated at MP2=FULL/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' |
3329 |
3163 |
2.87 |
|
|
|
| 2 |
A' |
3205 |
3045 |
4.30 |
|
|
|
| 3 |
A' |
3051 |
2899 |
78.77 |
|
|
|
| 4 |
A' |
1540 |
1463 |
9.99 |
|
|
|
| 5 |
A' |
1491 |
1417 |
6.22 |
|
|
|
| 6 |
A' |
1370 |
1302 |
4.37 |
|
|
|
| 7 |
A' |
1102 |
1047 |
21.48 |
|
|
|
| 8 |
A' |
1006 |
956 |
15.86 |
|
|
|
| 9 |
A' |
519 |
493 |
17.17 |
|
|
|
| 10 |
A" |
1050 |
998 |
0.11 |
|
|
|
| 11 |
A" |
775 |
736 |
50.84 |
|
|
|
| 12 |
A" |
476 |
452 |
1.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9456.7 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 8984.8 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.