Vibrational Frequencies calculated at B2PLYP=FULL/aug-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' |
3589 |
3452 |
26.31 |
85.29 |
0.70 |
0.82 |
| 2 |
A' |
3425 |
3294 |
6.47 |
328.45 |
0.22 |
0.36 |
| 3 |
A' |
2959 |
2846 |
100.24 |
170.42 |
0.49 |
0.65 |
| 4 |
A' |
1692 |
1628 |
17.97 |
14.34 |
0.64 |
0.78 |
| 5 |
A' |
1430 |
1376 |
16.76 |
15.98 |
0.15 |
0.26 |
| 6 |
A' |
1385 |
1332 |
12.70 |
5.23 |
0.19 |
0.32 |
| 7 |
A' |
1072 |
1031 |
21.60 |
9.30 |
0.30 |
0.46 |
| 8 |
A" |
1151 |
1107 |
11.46 |
0.38 |
0.75 |
0.86 |
| 9 |
A" |
806 |
775 |
151.87 |
0.24 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8754.3 cm
-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 8419.8 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.