Vibrational Frequencies calculated at MP2/cc-pV(T+d)Z
| 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 |
290 |
276 |
0.48 |
4.89 |
0.52 |
0.68 |
| 2 |
A1 |
742 |
707 |
11.86 |
11.15 |
0.08 |
0.15 |
| 3 |
A1 |
1484 |
1413 |
0.01 |
7.67 |
0.74 |
0.85 |
| 4 |
A1 |
3155 |
3006 |
6.95 |
96.78 |
0.06 |
0.11 |
| 5 |
A2 |
1195 |
1138 |
0.00 |
4.42 |
0.75 |
0.86 |
| 6 |
B1 |
917 |
874 |
1.22 |
1.19 |
0.75 |
0.86 |
| 7 |
B1 |
3236 |
3082 |
0.03 |
48.39 |
0.75 |
0.86 |
| 8 |
B2 |
798 |
760 |
121.20 |
4.80 |
0.75 |
0.86 |
| 9 |
B2 |
1303 |
1241 |
39.44 |
0.79 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6559.5 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 6247.9 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.