Vibrational Frequencies calculated at B2PLYP=FULL/3-21G
| 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 |
3101 |
2952 |
44.14 |
91.88 |
0.12 |
0.21 |
| 2 |
A1 |
1626 |
1548 |
3.78 |
13.70 |
0.75 |
0.85 |
| 3 |
A1 |
1090 |
1038 |
71.61 |
5.62 |
0.20 |
0.33 |
| 4 |
A1 |
497 |
473 |
7.10 |
2.34 |
0.73 |
0.85 |
| 5 |
A2 |
1294 |
1232 |
0.00 |
18.82 |
0.75 |
0.86 |
| 6 |
B1 |
3155 |
3003 |
77.14 |
47.88 |
0.75 |
0.86 |
| 7 |
B1 |
1182 |
1125 |
17.47 |
3.68 |
0.75 |
0.86 |
| 8 |
B2 |
1531 |
1458 |
39.16 |
7.19 |
0.75 |
0.86 |
| 9 |
B2 |
1141 |
1086 |
132.47 |
3.97 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7307.9 cm
-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 6957.1 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.