Vibrational Frequencies calculated at MP2=FULL/3-21G
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 |
3173 |
3029 |
0.00 |
227.43 |
0.05 |
0.09 |
2 |
A1 |
1564 |
1493 |
0.00 |
39.45 |
0.59 |
0.74 |
3 |
A1 |
1101 |
1051 |
0.00 |
20.26 |
0.31 |
0.48 |
4 |
B1 |
930 |
888 |
0.00 |
29.27 |
0.75 |
0.86 |
5 |
B2 |
3174 |
3031 |
1.07 |
40.31 |
0.75 |
0.86 |
6 |
B2 |
2032 |
1940 |
20.65 |
0.34 |
0.75 |
0.86 |
7 |
B2 |
1533 |
1464 |
2.08 |
0.80 |
0.75 |
0.86 |
8 |
E |
3248 |
3101 |
3.30 |
88.22 |
0.75 |
0.86 |
8 |
E |
3248 |
3101 |
3.30 |
88.22 |
0.75 |
0.86 |
9 |
E |
1107 |
1057 |
0.56 |
0.52 |
0.75 |
0.86 |
9 |
E |
1107 |
1057 |
0.56 |
0.52 |
0.75 |
0.86 |
10 |
E |
937 |
895 |
69.11 |
0.01 |
0.75 |
0.86 |
10 |
E |
937 |
895 |
69.11 |
0.01 |
0.75 |
0.86 |
11 |
E |
329 |
314 |
5.09 |
3.29 |
0.75 |
0.86 |
11 |
E |
329 |
314 |
5.09 |
3.29 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12374.4 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 11815.0 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.