Vibrational Frequencies calculated at B2PLYP=FULL/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 |
3059 |
2932 |
0.00 |
148.51 |
0.00 |
0.00 |
| 2 |
E |
1552 |
1488 |
0.00 |
21.21 |
0.75 |
0.86 |
| 2 |
E |
1552 |
1488 |
0.00 |
21.21 |
0.75 |
0.86 |
| 3 |
T2 |
3190 |
3058 |
20.13 |
62.56 |
0.75 |
0.86 |
| 3 |
T2 |
3190 |
3058 |
20.13 |
62.56 |
0.75 |
0.86 |
| 3 |
T2 |
3190 |
3058 |
20.13 |
62.56 |
0.75 |
0.86 |
| 4 |
T2 |
1329 |
1274 |
11.69 |
1.12 |
0.75 |
0.86 |
| 4 |
T2 |
1329 |
1274 |
11.69 |
1.12 |
0.75 |
0.86 |
| 4 |
T2 |
1329 |
1274 |
11.69 |
1.12 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9859.9 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 9450.7 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.