Vibrational Frequencies calculated at MP2/CEP-31G*
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' |
3809 |
3616 |
37.07 |
56.22 |
0.32 |
0.48 |
2 |
A' |
3477 |
3301 |
1.27 |
90.99 |
0.13 |
0.22 |
3 |
A' |
1705 |
1619 |
19.93 |
16.51 |
0.62 |
0.77 |
4 |
A' |
1427 |
1355 |
19.81 |
8.71 |
0.73 |
0.84 |
5 |
A' |
1190 |
1130 |
143.39 |
3.24 |
0.60 |
0.75 |
6 |
A' |
947 |
899 |
10.19 |
14.81 |
0.18 |
0.30 |
7 |
A" |
3588 |
3407 |
0.09 |
51.46 |
0.75 |
0.86 |
8 |
A" |
1339 |
1271 |
0.07 |
13.52 |
0.75 |
0.86 |
9 |
A" |
426 |
404 |
224.81 |
8.02 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8953.8 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 8500.8 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.