Vibrational Frequencies calculated at MP2/6-31G(2df,p)
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' |
3947 |
3728 |
101.82 |
65.61 |
0.26 |
0.41 |
2 |
A' |
2337 |
2207 |
99.72 |
90.12 |
0.22 |
0.36 |
3 |
A' |
2294 |
2166 |
94.96 |
134.70 |
0.08 |
0.15 |
4 |
A' |
1042 |
984 |
205.11 |
5.06 |
0.73 |
0.84 |
5 |
A' |
1016 |
960 |
103.97 |
10.04 |
0.75 |
0.86 |
6 |
A' |
938 |
886 |
48.33 |
7.41 |
0.64 |
0.78 |
7 |
A' |
859 |
811 |
149.61 |
7.09 |
0.17 |
0.29 |
8 |
A' |
707 |
667 |
70.28 |
4.00 |
0.68 |
0.81 |
9 |
A" |
2286 |
2159 |
169.08 |
50.10 |
0.75 |
0.86 |
10 |
A" |
992 |
937 |
84.32 |
11.98 |
0.75 |
0.86 |
11 |
A" |
736 |
696 |
71.84 |
7.44 |
0.75 |
0.86 |
12 |
A" |
222 |
209 |
103.16 |
1.45 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8687.1 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 8205.0 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.