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 |
A1 |
3792 |
3371 |
45.91 |
59.26 |
0.12 |
0.22 |
2 |
A1 |
3051 |
2712 |
12.01 |
22.69 |
0.16 |
0.28 |
3 |
A1 |
1854 |
1648 |
38.17 |
9.93 |
0.75 |
0.86 |
4 |
A1 |
1579 |
1404 |
51.47 |
8.09 |
0.08 |
0.16 |
5 |
A1 |
1333 |
1185 |
0.98 |
18.77 |
0.57 |
0.73 |
6 |
A2 |
1028 |
914 |
0.00 |
0.36 |
0.75 |
0.86 |
7 |
B1 |
1137 |
1011 |
71.92 |
0.37 |
0.75 |
0.86 |
8 |
B1 |
707 |
628 |
175.38 |
0.12 |
0.75 |
0.86 |
9 |
B2 |
3979 |
3537 |
4.06 |
35.12 |
0.75 |
0.86 |
10 |
B2 |
3197 |
2842 |
24.16 |
20.08 |
0.75 |
0.86 |
11 |
B2 |
1288 |
1145 |
33.44 |
3.62 |
0.75 |
0.86 |
12 |
B2 |
833 |
740 |
0.21 |
0.05 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11889.2 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 10568.3 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.