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 |
2322 |
2211 |
88.24 |
147.74 |
0.10 |
0.18 |
| 2 |
A1 |
967 |
921 |
198.33 |
27.88 |
0.57 |
0.73 |
| 3 |
A1 |
873 |
831 |
6.05 |
9.84 |
0.37 |
0.54 |
| 4 |
A1 |
326 |
310 |
22.61 |
1.33 |
0.75 |
0.86 |
| 5 |
A2 |
770 |
733 |
0.00 |
21.76 |
0.75 |
0.86 |
| 6 |
B1 |
2326 |
2214 |
207.61 |
45.12 |
0.75 |
0.86 |
| 7 |
B1 |
740 |
705 |
167.47 |
7.95 |
0.75 |
0.86 |
| 8 |
B2 |
1079 |
1027 |
301.71 |
6.46 |
0.75 |
0.86 |
| 9 |
B2 |
937 |
892 |
1.12 |
10.26 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5169.7 cm
-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 4921.6 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.