Vibrational Frequencies calculated at MP2=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' |
3873 |
3443 |
51.18 |
44.45 |
0.30 |
0.46 |
2 |
A' |
2812 |
2500 |
20.05 |
36.13 |
0.63 |
0.77 |
3 |
A' |
2728 |
2425 |
19.41 |
60.82 |
0.05 |
0.10 |
4 |
A' |
1317 |
1170 |
11.58 |
9.09 |
0.72 |
0.84 |
5 |
A' |
1198 |
1065 |
131.71 |
20.65 |
0.75 |
0.86 |
6 |
A' |
1161 |
1032 |
256.18 |
11.69 |
0.75 |
0.86 |
7 |
A' |
885 |
786 |
3.85 |
6.93 |
0.30 |
0.46 |
8 |
A' |
768 |
682 |
79.58 |
4.01 |
0.72 |
0.84 |
9 |
A" |
2770 |
2463 |
40.88 |
37.26 |
0.75 |
0.86 |
10 |
A" |
1164 |
1035 |
86.03 |
21.41 |
0.75 |
0.86 |
11 |
A" |
784 |
697 |
85.97 |
8.18 |
0.75 |
0.86 |
12 |
A" |
298 |
265 |
54.90 |
7.41 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9879.1 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 8781.5 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.