Vibrational Frequencies calculated at MP2/6-311G**
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' |
3633 |
3452 |
23.89 |
105.64 |
0.12 |
0.22 |
2 |
A' |
2322 |
2206 |
80.94 |
201.65 |
0.05 |
0.10 |
3 |
A' |
2271 |
2158 |
214.25 |
126.27 |
0.34 |
0.51 |
4 |
A' |
1601 |
1522 |
46.12 |
3.57 |
0.72 |
0.84 |
5 |
A' |
1052 |
999 |
303.97 |
18.34 |
0.75 |
0.86 |
6 |
A' |
968 |
920 |
136.34 |
21.96 |
0.74 |
0.85 |
7 |
A' |
860 |
817 |
34.67 |
10.14 |
0.34 |
0.51 |
8 |
A' |
732 |
696 |
74.28 |
21.16 |
0.58 |
0.73 |
9 |
A' |
427 |
406 |
218.97 |
1.64 |
0.17 |
0.29 |
10 |
A" |
3731 |
3545 |
23.17 |
59.26 |
0.75 |
0.86 |
11 |
A" |
2323 |
2207 |
170.27 |
77.96 |
0.75 |
0.86 |
12 |
A" |
1041 |
989 |
91.72 |
25.54 |
0.75 |
0.86 |
13 |
A" |
944 |
897 |
78.87 |
5.34 |
0.75 |
0.86 |
14 |
A" |
647 |
615 |
35.07 |
3.45 |
0.75 |
0.86 |
15 |
A" |
163 |
154 |
10.26 |
1.03 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11356.4 cm
-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 10790.8 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.