Vibrational Frequencies calculated at B2PLYP=FULL/6-311+G(3df,2p)
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 |
3090 |
3090 |
29.51 |
130.32 |
0.10 |
0.18 |
2 |
A1 |
1505 |
1505 |
2.89 |
7.31 |
0.74 |
0.85 |
3 |
A1 |
1089 |
1089 |
10.96 |
32.90 |
0.12 |
0.22 |
4 |
B1 |
1031 |
1031 |
42.07 |
0.11 |
0.75 |
0.86 |
5 |
B2 |
3176 |
3176 |
3.24 |
114.07 |
0.75 |
0.86 |
6 |
B2 |
1010 |
1010 |
2.73 |
0.11 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5450.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5450.1 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.