Vibrational Frequencies calculated at B2PLYP=FULL/cc-pVDZ
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 |
3145 |
3014 |
9.27 |
104.62 |
0.07 |
0.13 |
2 |
A1 |
1454 |
1393 |
0.05 |
9.97 |
0.75 |
0.85 |
3 |
A1 |
715 |
686 |
14.37 |
12.46 |
0.10 |
0.19 |
4 |
A1 |
285 |
273 |
0.51 |
7.41 |
0.55 |
0.71 |
5 |
A2 |
1170 |
1121 |
0.00 |
9.18 |
0.75 |
0.86 |
6 |
B1 |
3232 |
3098 |
0.17 |
60.20 |
0.75 |
0.86 |
7 |
B1 |
899 |
861 |
1.38 |
2.68 |
0.75 |
0.86 |
8 |
B2 |
1285 |
1231 |
45.70 |
1.90 |
0.75 |
0.86 |
9 |
B2 |
757 |
725 |
145.32 |
5.58 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6469.7 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 6201.2 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.