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' |
3528 |
3324 |
0.29 |
93.41 |
0.12 |
0.21 |
| 2 |
A' |
3163 |
2980 |
37.30 |
74.31 |
0.37 |
0.54 |
| 3 |
A' |
3060 |
2883 |
73.50 |
109.26 |
0.13 |
0.23 |
| 4 |
A' |
1733 |
1633 |
27.19 |
10.03 |
0.69 |
0.82 |
| 5 |
A' |
1566 |
1475 |
7.07 |
22.13 |
0.72 |
0.84 |
| 6 |
A' |
1517 |
1430 |
1.96 |
7.94 |
0.66 |
0.79 |
| 7 |
A' |
1224 |
1153 |
10.78 |
5.30 |
0.50 |
0.67 |
| 8 |
A' |
1103 |
1039 |
6.79 |
8.96 |
0.32 |
0.48 |
| 9 |
A' |
910 |
857 |
176.11 |
5.22 |
0.55 |
0.71 |
| 10 |
A" |
3628 |
3418 |
0.21 |
57.08 |
0.75 |
0.86 |
| 11 |
A" |
3209 |
3023 |
27.77 |
62.72 |
0.75 |
0.86 |
| 12 |
A" |
1585 |
1493 |
2.16 |
21.21 |
0.75 |
0.86 |
| 13 |
A" |
1397 |
1316 |
0.05 |
5.04 |
0.75 |
0.86 |
| 14 |
A" |
1003 |
945 |
0.00 |
0.57 |
0.75 |
0.86 |
| 15 |
A" |
343 |
323 |
47.88 |
2.11 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 14483.5 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 13646.4 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.