Vibrational Frequencies calculated at B2PLYP=FULL/STO-3G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
3510 |
3510 |
0.90 |
40.42 |
0.71 |
0.83 |
2 |
A |
3493 |
3493 |
4.60 |
26.41 |
0.74 |
0.85 |
3 |
A |
3324 |
3324 |
2.64 |
44.78 |
0.01 |
0.02 |
4 |
A |
2964 |
2964 |
36.57 |
78.54 |
0.29 |
0.45 |
5 |
A |
1713 |
1713 |
4.83 |
14.04 |
0.73 |
0.84 |
6 |
A |
1697 |
1697 |
4.10 |
19.17 |
0.75 |
0.86 |
7 |
A |
1564 |
1564 |
9.88 |
4.36 |
0.67 |
0.80 |
8 |
A |
1083 |
1083 |
8.85 |
4.68 |
0.61 |
0.75 |
9 |
A |
1076 |
1076 |
1.08 |
4.81 |
0.74 |
0.85 |
10 |
A |
1024 |
1024 |
13.42 |
15.57 |
0.73 |
0.84 |
11 |
A |
843 |
843 |
0.99 |
12.40 |
0.33 |
0.50 |
12 |
A |
616 |
616 |
0.13 |
14.03 |
0.30 |
0.46 |
13 |
A |
270 |
270 |
4.17 |
3.51 |
0.67 |
0.80 |
14 |
A |
243 |
243 |
5.89 |
15.25 |
0.73 |
0.85 |
15 |
A |
155 |
155 |
0.29 |
0.16 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11787.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11787.3 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.