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' |
3695 |
3452 |
21.21 |
81.64 |
0.65 |
0.79 |
| 2 |
A' |
3538 |
3306 |
0.66 |
182.30 |
0.22 |
0.35 |
| 3 |
A' |
3024 |
2826 |
131.31 |
115.15 |
0.41 |
0.58 |
| 4 |
A' |
1745 |
1631 |
14.78 |
14.75 |
0.49 |
0.66 |
| 5 |
A' |
1476 |
1379 |
12.58 |
14.84 |
0.34 |
0.50 |
| 6 |
A' |
1438 |
1344 |
20.47 |
7.99 |
0.52 |
0.68 |
| 7 |
A' |
1095 |
1024 |
19.45 |
6.17 |
0.59 |
0.75 |
| 8 |
A" |
1203 |
1124 |
10.11 |
1.17 |
0.75 |
0.86 |
| 9 |
A" |
832 |
778 |
197.85 |
0.35 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9023.9 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 8431.9 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.