Vibrational Frequencies calculated at B2PLYP=FULL/6-31G
| 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 |
3001 |
3001 |
39.08 |
161.59 |
0.16 |
0.28 |
| 2 |
A1 |
1714 |
1714 |
39.66 |
0.34 |
0.58 |
0.73 |
| 3 |
A1 |
1551 |
1551 |
22.36 |
18.15 |
0.57 |
0.73 |
| 4 |
B1 |
1204 |
1204 |
6.59 |
1.70 |
0.75 |
0.86 |
| 5 |
B2 |
3078 |
3078 |
140.73 |
77.44 |
0.75 |
0.86 |
| 6 |
B2 |
1280 |
1280 |
8.52 |
8.39 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5913.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5913.9 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.