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 |
3646 |
3646 |
24.15 |
103.47 |
0.12 |
0.21 |
2 |
A1 |
2641 |
2641 |
91.71 |
91.00 |
0.12 |
0.21 |
3 |
A1 |
1673 |
1673 |
73.68 |
5.15 |
0.75 |
0.86 |
4 |
A1 |
1384 |
1384 |
51.83 |
7.00 |
0.05 |
0.09 |
5 |
A1 |
1181 |
1181 |
0.15 |
15.37 |
0.53 |
0.69 |
6 |
A2 |
873 |
873 |
0.00 |
0.57 |
0.75 |
0.86 |
7 |
B1 |
1030 |
1030 |
38.76 |
1.04 |
0.75 |
0.86 |
8 |
B1 |
604 |
604 |
220.80 |
0.00 |
0.75 |
0.86 |
9 |
B2 |
3752 |
3752 |
22.42 |
60.39 |
0.75 |
0.86 |
10 |
B2 |
2722 |
2722 |
168.24 |
35.70 |
0.75 |
0.86 |
11 |
B2 |
1151 |
1151 |
39.80 |
1.66 |
0.75 |
0.86 |
12 |
B2 |
749 |
749 |
0.01 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10703.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10703.0 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.