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 |
A1 |
2310 |
2310 |
47.82 |
220.29 |
0.06 |
0.12 |
| 2 |
A1 |
970 |
970 |
113.07 |
5.14 |
0.72 |
0.84 |
| 3 |
A1 |
822 |
822 |
76.76 |
7.24 |
0.08 |
0.14 |
| 4 |
A1 |
290 |
290 |
17.59 |
0.57 |
0.50 |
0.67 |
| 5 |
A2 |
717 |
717 |
0.00 |
6.81 |
0.75 |
0.86 |
| 6 |
B1 |
2329 |
2329 |
116.37 |
34.80 |
0.75 |
0.86 |
| 7 |
B1 |
696 |
696 |
116.51 |
2.47 |
0.75 |
0.86 |
| 8 |
B2 |
939 |
939 |
269.81 |
0.11 |
0.75 |
0.86 |
| 9 |
B2 |
870 |
870 |
19.57 |
4.11 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4971.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4971.1 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.