Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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 |
3516 |
3516 |
20.86 |
102.87 |
0.12 |
0.22 |
2 |
A1 |
2640 |
2640 |
75.45 |
86.42 |
0.12 |
0.21 |
3 |
A1 |
1725 |
1725 |
60.20 |
8.30 |
0.71 |
0.83 |
4 |
A1 |
1378 |
1378 |
45.86 |
9.20 |
0.05 |
0.09 |
5 |
A1 |
1176 |
1176 |
0.21 |
16.43 |
0.61 |
0.75 |
6 |
A2 |
878 |
878 |
0.00 |
0.36 |
0.75 |
0.86 |
7 |
B1 |
1019 |
1019 |
54.45 |
0.32 |
0.75 |
0.86 |
8 |
B1 |
768 |
768 |
270.27 |
0.00 |
0.75 |
0.86 |
9 |
B2 |
3607 |
3607 |
16.38 |
66.76 |
0.75 |
0.86 |
10 |
B2 |
2721 |
2721 |
153.05 |
32.65 |
0.75 |
0.86 |
11 |
B2 |
1171 |
1171 |
41.96 |
2.10 |
0.75 |
0.86 |
12 |
B2 |
762 |
762 |
0.02 |
0.06 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10679.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10679.5 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.