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 |
1858 |
1858 |
337.06 |
6.29 |
0.32 |
0.48 |
| 2 |
A1 |
892 |
892 |
40.67 |
9.10 |
0.12 |
0.21 |
| 3 |
A1 |
521 |
521 |
7.67 |
2.28 |
0.75 |
0.86 |
| 4 |
B1 |
688 |
688 |
37.99 |
0.93 |
0.75 |
0.86 |
| 5 |
B2 |
1189 |
1189 |
368.44 |
0.72 |
0.75 |
0.86 |
| 6 |
B2 |
578 |
578 |
9.43 |
4.43 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2862.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2862.9 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.