Vibrational Frequencies calculated at MP2/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' |
3608 |
3146 |
0.39 |
|
|
|
| 2 |
A' |
3505 |
3056 |
2.11 |
|
|
|
| 3 |
A' |
3452 |
3010 |
9.81 |
|
|
|
| 4 |
A' |
3084 |
2689 |
20.26 |
|
|
|
| 5 |
A' |
1787 |
1558 |
6.06 |
|
|
|
| 6 |
A' |
1593 |
1389 |
9.93 |
|
|
|
| 7 |
A' |
1426 |
1243 |
1.65 |
|
|
|
| 8 |
A' |
1224 |
1067 |
18.54 |
|
|
|
| 9 |
A' |
1045 |
912 |
2.95 |
|
|
|
| 10 |
A' |
820 |
715 |
6.22 |
|
|
|
| 11 |
A' |
407 |
355 |
1.93 |
|
|
|
| 12 |
A" |
1129 |
984 |
6.07 |
|
|
|
| 13 |
A" |
946 |
825 |
14.69 |
|
|
|
| 14 |
A" |
638 |
556 |
1.58 |
|
|
|
| 15 |
A" |
337 |
294 |
10.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12499.6 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 10898.4 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.