Vibrational Frequencies calculated at MP2=FULL/cc-pVTZ
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 |
3200 |
3038 |
3.56 |
49.35 |
0.75 |
0.86 |
2 |
A |
3184 |
3023 |
3.34 |
76.70 |
0.75 |
0.86 |
3 |
A |
3099 |
2942 |
14.53 |
160.88 |
0.02 |
0.04 |
4 |
A |
2720 |
2582 |
2.10 |
144.68 |
0.25 |
0.40 |
5 |
A |
1503 |
1427 |
7.74 |
6.84 |
0.74 |
0.85 |
6 |
A |
1484 |
1409 |
8.68 |
8.05 |
0.75 |
0.86 |
7 |
A |
1359 |
1290 |
2.64 |
0.39 |
0.74 |
0.85 |
8 |
A |
988 |
938 |
3.81 |
1.88 |
0.46 |
0.63 |
9 |
A |
984 |
934 |
4.88 |
1.89 |
0.39 |
0.56 |
10 |
A |
898 |
853 |
4.49 |
11.81 |
0.61 |
0.75 |
11 |
A |
736 |
699 |
1.55 |
11.79 |
0.26 |
0.42 |
12 |
A |
541 |
513 |
0.52 |
11.05 |
0.19 |
0.32 |
13 |
A |
327 |
311 |
14.08 |
5.75 |
0.75 |
0.86 |
14 |
A |
244 |
232 |
0.13 |
4.44 |
0.61 |
0.75 |
15 |
A |
184 |
174 |
0.38 |
0.03 |
0.61 |
0.76 |
Unscaled Zero Point Vibrational Energy (zpe) 10724.5 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 10181.8 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.