Vibrational Frequencies calculated at MP2=FULL/3-21G*
| 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' |
3320 |
3147 |
3.06 |
34.26 |
0.69 |
0.82 |
| 2 |
A' |
3256 |
3086 |
11.53 |
100.63 |
0.25 |
0.40 |
| 3 |
A' |
3222 |
3054 |
0.93 |
41.04 |
0.15 |
0.26 |
| 4 |
A' |
1716 |
1627 |
63.20 |
5.33 |
0.19 |
0.31 |
| 5 |
A' |
1515 |
1436 |
3.13 |
3.47 |
0.55 |
0.71 |
| 6 |
A' |
1404 |
1331 |
1.11 |
15.59 |
0.62 |
0.77 |
| 7 |
A' |
1198 |
1136 |
46.81 |
2.27 |
0.31 |
0.47 |
| 8 |
A' |
966 |
916 |
25.38 |
4.13 |
0.36 |
0.53 |
| 9 |
A' |
483 |
458 |
4.16 |
1.72 |
0.65 |
0.79 |
| 10 |
A" |
1021 |
968 |
31.93 |
0.45 |
0.75 |
0.86 |
| 11 |
A" |
931 |
882 |
68.66 |
0.73 |
0.75 |
0.86 |
| 12 |
A" |
746 |
707 |
0.12 |
10.45 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9887.8 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 9373.7 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.