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' |
3890 |
3643 |
34.29 |
58.03 |
0.31 |
0.47 |
| 2 |
A' |
3526 |
3302 |
1.60 |
97.52 |
0.13 |
0.22 |
| 3 |
A' |
1701 |
1593 |
18.45 |
11.43 |
0.58 |
0.73 |
| 4 |
A' |
1428 |
1338 |
21.29 |
5.18 |
0.74 |
0.85 |
| 5 |
A' |
1191 |
1116 |
154.93 |
2.13 |
0.68 |
0.81 |
| 6 |
A' |
953 |
892 |
10.04 |
10.52 |
0.17 |
0.29 |
| 7 |
A" |
3631 |
3400 |
0.06 |
55.21 |
0.75 |
0.86 |
| 8 |
A" |
1345 |
1259 |
0.00 |
9.11 |
0.75 |
0.86 |
| 9 |
A" |
405 |
380 |
198.18 |
4.82 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9034.7 cm
-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 8461.0 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.