Vibrational Frequencies calculated at MP2/TZVP
| 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' |
3191 |
3025 |
0.00 |
136.33 |
0.12 |
0.22 |
| 2 |
A2" |
459 |
435 |
96.22 |
0.00 |
0.75 |
0.86 |
| 3 |
E' |
3384 |
3208 |
3.67 |
28.95 |
0.75 |
0.86 |
| 3 |
E' |
3384 |
3208 |
3.67 |
28.95 |
0.75 |
0.86 |
| 4 |
E' |
1459 |
1383 |
2.76 |
1.48 |
0.75 |
0.86 |
| 4 |
E' |
1459 |
1383 |
2.76 |
1.48 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6668.4 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 6321.0 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.