Vibrational Frequencies calculated at MP2/3-21G
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3184 |
3039 |
2.39 |
153.55 |
0.11 |
0.19 |
| 2 |
A1 |
1605 |
1532 |
0.00 |
8.21 |
0.72 |
0.84 |
| 3 |
A1 |
1226 |
1170 |
6.78 |
8.18 |
0.07 |
0.14 |
| 4 |
A1 |
1141 |
1089 |
6.09 |
11.45 |
0.25 |
0.40 |
| 5 |
A1 |
811 |
774 |
17.63 |
11.23 |
0.73 |
0.85 |
| 6 |
A2 |
3264 |
3115 |
0.00 |
85.26 |
0.75 |
0.86 |
| 7 |
A2 |
1224 |
1169 |
0.00 |
6.35 |
0.75 |
0.86 |
| 8 |
A2 |
1009 |
963 |
0.00 |
0.00 |
0.75 |
0.86 |
| 9 |
B1 |
3283 |
3134 |
36.14 |
11.51 |
0.75 |
0.86 |
| 10 |
B1 |
1122 |
1071 |
0.87 |
18.35 |
0.75 |
0.86 |
| 11 |
B1 |
861 |
822 |
0.05 |
11.43 |
0.75 |
0.86 |
| 12 |
B2 |
3172 |
3028 |
17.52 |
6.14 |
0.75 |
0.86 |
| 13 |
B2 |
1591 |
1519 |
0.17 |
5.65 |
0.75 |
0.86 |
| 14 |
B2 |
1148 |
1096 |
12.96 |
2.52 |
0.75 |
0.86 |
| 15 |
B2 |
759 |
724 |
2.35 |
7.03 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12699.7 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 12121.8 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.