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' |
3820 |
3627 |
20.47 |
65.51 |
0.29 |
0.44 |
2 |
A' |
3214 |
3051 |
40.80 |
64.24 |
0.61 |
0.76 |
3 |
A' |
3065 |
2910 |
68.41 |
135.37 |
0.04 |
0.08 |
4 |
A' |
1536 |
1458 |
4.21 |
17.35 |
0.75 |
0.86 |
5 |
A' |
1506 |
1430 |
7.78 |
6.86 |
0.70 |
0.82 |
6 |
A' |
1391 |
1320 |
28.13 |
5.90 |
0.73 |
0.85 |
7 |
A' |
1083 |
1028 |
1.74 |
8.61 |
0.41 |
0.58 |
8 |
A' |
1067 |
1013 |
124.22 |
4.47 |
0.29 |
0.45 |
9 |
A" |
3145 |
2986 |
84.72 |
58.77 |
0.75 |
0.86 |
10 |
A" |
1520 |
1443 |
1.70 |
17.69 |
0.75 |
0.86 |
11 |
A" |
1179 |
1119 |
0.34 |
9.45 |
0.75 |
0.86 |
12 |
A" |
342 |
325 |
146.06 |
3.82 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11433.9 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 10855.3 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.