Vibrational Frequencies calculated at MP2/cc-pVDZ
| 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 |
1389 |
1323 |
0.09 |
20247.51 |
0.33 |
0.50 |
| 2 |
A1 |
768 |
731 |
7.50 |
2619.14 |
0.34 |
0.51 |
| 3 |
B2 |
2374 |
2261 |
2691.17 |
1047.97 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2265.3 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 2157.7 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.