Vibrational Frequencies calculated at MP2=FULL/6-31+G**
| 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' |
3257 |
3059 |
6.54 |
|
|
|
| 2 |
A' |
3245 |
3048 |
0.53 |
|
|
|
| 3 |
A' |
2066 |
1940 |
450.39 |
|
|
|
| 4 |
A' |
1523 |
1430 |
4.20 |
|
|
|
| 5 |
A' |
1224 |
1150 |
10.11 |
|
|
|
| 6 |
A' |
785 |
737 |
619.12 |
|
|
|
| 7 |
A' |
599 |
562 |
166.24 |
|
|
|
| 8 |
A' |
487 |
458 |
59.37 |
|
|
|
| 9 |
A" |
3384 |
3178 |
0.29 |
|
|
|
| 10 |
A" |
1159 |
1089 |
6.51 |
|
|
|
| 11 |
A" |
974 |
914 |
12.16 |
|
|
|
| 12 |
A" |
387 |
364 |
5.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9544.7 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 8964.4 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.