Vibrational Frequencies calculated at MP2=FULL/STO-3G
| 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' |
3566 |
3170 |
0.98 |
37.94 |
0.66 |
0.79 |
| 2 |
A' |
3396 |
3019 |
3.79 |
47.55 |
0.12 |
0.21 |
| 3 |
A' |
2077 |
1846 |
20.04 |
4.99 |
0.33 |
0.49 |
| 4 |
A' |
1680 |
1493 |
6.54 |
13.31 |
0.72 |
0.84 |
| 5 |
A' |
1508 |
1341 |
2.51 |
6.01 |
0.48 |
0.65 |
| 6 |
A' |
1253 |
1114 |
1.46 |
3.62 |
0.63 |
0.77 |
| 7 |
A' |
847 |
753 |
0.48 |
2.56 |
0.15 |
0.26 |
| 8 |
A' |
604 |
537 |
1.19 |
0.46 |
0.41 |
0.58 |
| 9 |
A' |
230 |
204 |
4.47 |
3.16 |
0.58 |
0.73 |
| 10 |
A" |
1034 |
919 |
12.40 |
0.49 |
0.75 |
0.86 |
| 11 |
A" |
830 |
738 |
0.17 |
4.54 |
0.75 |
0.86 |
| 12 |
A" |
331 |
294 |
8.47 |
0.09 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8678.1 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 7714.0 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.