Vibrational Frequencies calculated at MP2=FULL/3-21G*
| 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' |
3332 |
3158 |
2.02 |
|
|
|
| 2 |
A' |
3214 |
3047 |
2.13 |
|
|
|
| 3 |
A' |
3024 |
2866 |
88.96 |
|
|
|
| 4 |
A' |
1553 |
1472 |
9.96 |
|
|
|
| 5 |
A' |
1510 |
1431 |
2.34 |
|
|
|
| 6 |
A' |
1334 |
1264 |
10.24 |
|
|
|
| 7 |
A' |
1057 |
1002 |
5.07 |
|
|
|
| 8 |
A' |
950 |
901 |
20.22 |
|
|
|
| 9 |
A' |
507 |
480 |
13.57 |
|
|
|
| 10 |
A" |
1076 |
1020 |
0.09 |
|
|
|
| 11 |
A" |
795 |
753 |
52.09 |
|
|
|
| 12 |
A" |
513 |
486 |
0.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9431.4 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 8940.9 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.