Vibrational Frequencies calculated at MP2/6-31G*
| 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' |
3791 |
3575 |
23.35 |
|
|
|
| 2 |
A' |
3222 |
3038 |
27.60 |
|
|
|
| 3 |
A' |
3075 |
2900 |
49.82 |
|
|
|
| 4 |
A' |
1578 |
1488 |
3.33 |
|
|
|
| 5 |
A' |
1539 |
1451 |
6.66 |
|
|
|
| 6 |
A' |
1418 |
1338 |
28.17 |
|
|
|
| 7 |
A' |
1113 |
1050 |
0.93 |
|
|
|
| 8 |
A' |
1084 |
1022 |
118.69 |
|
|
|
| 9 |
A" |
3142 |
2963 |
66.61 |
|
|
|
| 10 |
A" |
1565 |
1476 |
1.85 |
|
|
|
| 11 |
A" |
1204 |
1135 |
0.65 |
|
|
|
| 12 |
A" |
357 |
336 |
136.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11543.7 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 10885.7 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.