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 |
730 |
699 |
51.63 |
14.14 |
0.00 |
0.00 |
| 2 |
A1 |
596 |
572 |
1.28 |
11.67 |
0.51 |
0.67 |
| 3 |
A1 |
347 |
332 |
31.12 |
1.16 |
0.49 |
0.66 |
| 4 |
A1 |
161 |
155 |
0.66 |
0.58 |
0.72 |
0.83 |
| 5 |
A2 |
342 |
328 |
0.00 |
1.99 |
0.75 |
0.86 |
| 6 |
B1 |
723 |
693 |
91.08 |
5.51 |
0.75 |
0.86 |
| 7 |
B1 |
232 |
223 |
13.82 |
0.04 |
0.75 |
0.86 |
| 8 |
B2 |
679 |
651 |
292.10 |
0.70 |
0.75 |
0.86 |
| 9 |
B2 |
379 |
363 |
14.42 |
1.45 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2094.7 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 2007.7 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.