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 |
A1 |
3749 |
3749 |
30.37 |
61.60 |
0.12 |
0.22 |
2 |
A1 |
3023 |
3023 |
10.30 |
24.56 |
0.15 |
0.26 |
3 |
A1 |
1828 |
1828 |
37.83 |
12.04 |
0.74 |
0.85 |
4 |
A1 |
1543 |
1543 |
46.53 |
5.78 |
0.06 |
0.12 |
5 |
A1 |
1306 |
1306 |
0.55 |
16.67 |
0.58 |
0.73 |
6 |
A2 |
988 |
988 |
0.00 |
0.45 |
0.75 |
0.86 |
7 |
B1 |
1116 |
1116 |
70.52 |
0.25 |
0.75 |
0.86 |
8 |
B1 |
687 |
687 |
180.88 |
0.31 |
0.75 |
0.86 |
9 |
B2 |
3929 |
3929 |
3.90 |
36.96 |
0.75 |
0.86 |
10 |
B2 |
3169 |
3169 |
20.75 |
20.63 |
0.75 |
0.86 |
11 |
B2 |
1265 |
1265 |
32.86 |
3.50 |
0.75 |
0.86 |
12 |
B2 |
824 |
824 |
0.37 |
0.03 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11713.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11713.4 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.