Vibrational Frequencies calculated at B2PLYP=FULL/daug-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' |
3711 |
3711 |
95.01 |
54.97 |
0.16 |
0.28 |
| 2 |
A' |
1749 |
1749 |
347.46 |
3.74 |
0.74 |
0.85 |
| 3 |
A' |
1337 |
1337 |
203.98 |
8.66 |
0.22 |
0.36 |
| 4 |
A' |
1313 |
1313 |
129.90 |
13.98 |
0.29 |
0.44 |
| 5 |
A' |
882 |
882 |
177.55 |
14.04 |
0.08 |
0.15 |
| 6 |
A' |
643 |
643 |
13.39 |
8.21 |
0.38 |
0.55 |
| 7 |
A' |
578 |
578 |
7.49 |
2.40 |
0.54 |
0.70 |
| 8 |
A" |
767 |
767 |
7.20 |
0.03 |
0.75 |
0.86 |
| 9 |
A" |
499 |
499 |
114.08 |
0.76 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5740.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5740.4 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.