Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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 |
A |
232 |
232 |
9.48 |
21.14 |
0.62 |
0.77 |
2 |
A |
285 |
285 |
28.94 |
14.86 |
0.67 |
0.80 |
3 |
A |
597 |
597 |
5.74 |
22.42 |
0.18 |
0.30 |
4 |
A |
876 |
876 |
5.23 |
17.84 |
0.62 |
0.77 |
5 |
A |
1225 |
1225 |
1.60 |
26.20 |
0.71 |
0.83 |
6 |
A |
1506 |
1506 |
2.52 |
20.31 |
0.75 |
0.86 |
7 |
A |
2522 |
2522 |
12.65 |
149.04 |
0.18 |
0.31 |
8 |
A |
3159 |
3159 |
7.09 |
93.31 |
0.11 |
0.20 |
9 |
B |
234 |
234 |
57.73 |
3.77 |
0.75 |
0.86 |
10 |
B |
699 |
699 |
43.63 |
12.10 |
0.75 |
0.86 |
11 |
B |
723 |
723 |
0.38 |
6.93 |
0.75 |
0.86 |
12 |
B |
1003 |
1003 |
30.52 |
10.47 |
0.75 |
0.86 |
13 |
B |
1301 |
1301 |
25.55 |
2.54 |
0.75 |
0.86 |
14 |
B |
2522 |
2522 |
45.65 |
121.06 |
0.75 |
0.86 |
15 |
B |
3236 |
3236 |
0.39 |
65.59 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10059.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10059.4 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.