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 |
3609 |
3459 |
25.41 |
114.30 |
0.11 |
0.20 |
| 2 |
A1 |
2601 |
2493 |
97.80 |
123.77 |
0.11 |
0.20 |
| 3 |
A1 |
1632 |
1564 |
61.92 |
5.41 |
0.75 |
0.85 |
| 4 |
A1 |
1365 |
1309 |
45.20 |
8.64 |
0.07 |
0.13 |
| 5 |
A1 |
1160 |
1112 |
0.00 |
14.09 |
0.51 |
0.68 |
| 6 |
A2 |
870 |
834 |
0.00 |
1.31 |
0.75 |
0.86 |
| 7 |
B1 |
1015 |
973 |
23.48 |
0.76 |
0.75 |
0.86 |
| 8 |
B1 |
592 |
568 |
173.44 |
0.04 |
0.75 |
0.86 |
| 9 |
B2 |
3712 |
3558 |
26.37 |
67.51 |
0.75 |
0.86 |
| 10 |
B2 |
2679 |
2568 |
174.25 |
41.61 |
0.75 |
0.86 |
| 11 |
B2 |
1136 |
1089 |
32.27 |
1.27 |
0.75 |
0.86 |
| 12 |
B2 |
746 |
715 |
0.15 |
0.03 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10559.3 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 10121.0 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.