Vibrational Frequencies calculated at B2PLYP=FULL/6-31G*
| 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 |
3110 |
2950 |
48.04 |
97.85 |
0.12 |
0.21 |
| 2 |
A1 |
1594 |
1512 |
4.58 |
8.82 |
0.74 |
0.85 |
| 3 |
A1 |
1140 |
1081 |
98.43 |
4.80 |
0.21 |
0.35 |
| 4 |
A1 |
522 |
495 |
4.71 |
1.77 |
0.73 |
0.84 |
| 5 |
A2 |
1295 |
1228 |
0.00 |
13.94 |
0.75 |
0.86 |
| 6 |
B1 |
3181 |
3017 |
66.75 |
45.97 |
0.75 |
0.86 |
| 7 |
B1 |
1210 |
1148 |
20.77 |
2.56 |
0.75 |
0.86 |
| 8 |
B2 |
1518 |
1440 |
47.23 |
5.66 |
0.75 |
0.86 |
| 9 |
B2 |
1145 |
1086 |
206.62 |
3.43 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7357.3 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 6977.7 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.