Vibrational Frequencies calculated at MP2=FULL/6-311G*
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' |
3520 |
3333 |
1.86 |
176.39 |
0.33 |
0.50 |
2 |
A' |
3111 |
2947 |
30.61 |
114.14 |
0.38 |
0.55 |
3 |
A' |
2686 |
2544 |
0.29 |
109.61 |
0.33 |
0.50 |
4 |
A' |
1644 |
1557 |
114.06 |
7.62 |
0.26 |
0.42 |
5 |
A' |
1418 |
1343 |
23.39 |
7.35 |
0.10 |
0.19 |
6 |
A' |
1241 |
1175 |
27.85 |
14.39 |
0.59 |
0.74 |
7 |
A' |
965 |
914 |
53.30 |
4.45 |
0.61 |
0.75 |
8 |
A' |
744 |
705 |
74.52 |
2.50 |
0.21 |
0.35 |
9 |
A' |
443 |
420 |
21.03 |
2.51 |
0.48 |
0.65 |
10 |
A" |
1073 |
1017 |
3.41 |
0.62 |
0.75 |
0.86 |
11 |
A" |
752 |
713 |
90.62 |
2.98 |
0.75 |
0.86 |
12 |
A" |
390 |
369 |
49.85 |
4.56 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8993.8 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 8518.0 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.