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' |
3256 |
3109 |
8.86 |
203.74 |
0.32 |
0.49 |
2 |
A' |
1313 |
1254 |
19.43 |
11.95 |
0.52 |
0.69 |
3 |
A' |
1133 |
1082 |
172.00 |
7.01 |
0.72 |
0.84 |
Unscaled Zero Point Vibrational Energy (zpe) 2851.1 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 2722.2 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.