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 |
A' |
3712 |
3557 |
90.84 |
47.51 |
0.30 |
0.46 |
| 2 |
A' |
1792 |
1717 |
286.07 |
2.12 |
0.71 |
0.83 |
| 3 |
A' |
1350 |
1294 |
307.13 |
7.96 |
0.22 |
0.36 |
| 4 |
A' |
1330 |
1275 |
30.96 |
5.05 |
0.67 |
0.80 |
| 5 |
A' |
902 |
865 |
173.28 |
9.40 |
0.11 |
0.20 |
| 6 |
A' |
653 |
625 |
8.65 |
7.76 |
0.46 |
0.63 |
| 7 |
A' |
584 |
560 |
9.22 |
3.29 |
0.67 |
0.80 |
| 8 |
A" |
772 |
740 |
13.57 |
0.09 |
0.75 |
0.86 |
| 9 |
A" |
501 |
481 |
121.52 |
3.31 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5797.5 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 5556.9 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.