Vibrational Frequencies calculated at MP2/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 |
A1 |
3158 |
2999 |
6.96 |
96.17 |
0.06 |
0.11 |
| 2 |
A1 |
1483 |
1408 |
0.00 |
7.63 |
0.74 |
0.85 |
| 3 |
A1 |
740 |
703 |
12.08 |
11.49 |
0.08 |
0.15 |
| 4 |
A1 |
289 |
274 |
0.50 |
5.04 |
0.52 |
0.69 |
| 5 |
A2 |
1193 |
1133 |
0.00 |
4.51 |
0.75 |
0.86 |
| 6 |
B1 |
3240 |
3076 |
0.03 |
47.92 |
0.75 |
0.86 |
| 7 |
B1 |
917 |
870 |
1.15 |
1.25 |
0.75 |
0.86 |
| 8 |
B2 |
1302 |
1236 |
39.80 |
0.76 |
0.75 |
0.86 |
| 9 |
B2 |
796 |
756 |
122.17 |
5.06 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6558.7 cm
-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 6227.5 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.