Vibrational Frequencies calculated at MP2/CEP-121G
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 |
3092 |
3017 |
0.00 |
277.27 |
0.06 |
0.11 |
2 |
A1 |
1504 |
1468 |
0.00 |
37.97 |
0.61 |
0.76 |
3 |
A1 |
1043 |
1018 |
0.00 |
24.52 |
0.21 |
0.35 |
4 |
B1 |
898 |
876 |
0.00 |
9.97 |
0.75 |
0.86 |
5 |
B2 |
3094 |
3019 |
8.36 |
60.92 |
0.75 |
0.86 |
6 |
B2 |
1946 |
1899 |
33.38 |
0.13 |
0.75 |
0.86 |
7 |
B2 |
1477 |
1441 |
2.46 |
0.00 |
0.75 |
0.86 |
8 |
E |
3194 |
3117 |
9.56 |
90.57 |
0.75 |
0.86 |
8 |
E |
3194 |
3117 |
9.56 |
90.57 |
0.75 |
0.86 |
9 |
E |
1059 |
1034 |
0.34 |
0.06 |
0.75 |
0.86 |
9 |
E |
1059 |
1034 |
0.34 |
0.06 |
0.75 |
0.86 |
10 |
E |
899 |
878 |
75.93 |
0.19 |
0.75 |
0.86 |
10 |
E |
899 |
878 |
75.93 |
0.19 |
0.75 |
0.86 |
11 |
E |
358 |
349 |
7.79 |
2.15 |
0.75 |
0.86 |
11 |
E |
358 |
349 |
7.79 |
2.15 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12035.7 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 11746.8 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.