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' |
3952 |
3743 |
82.56 |
80.63 |
0.29 |
0.45 |
2 |
A' |
2322 |
2199 |
112.12 |
129.62 |
0.22 |
0.36 |
3 |
A' |
2269 |
2149 |
119.19 |
177.78 |
0.10 |
0.18 |
4 |
A' |
1061 |
1005 |
280.92 |
20.46 |
0.74 |
0.85 |
5 |
A' |
1009 |
955 |
140.91 |
26.04 |
0.75 |
0.86 |
6 |
A' |
926 |
877 |
14.20 |
12.91 |
0.70 |
0.82 |
7 |
A' |
843 |
798 |
227.20 |
9.26 |
0.32 |
0.49 |
8 |
A' |
715 |
677 |
101.62 |
8.61 |
0.74 |
0.85 |
9 |
A" |
2259 |
2139 |
210.48 |
81.34 |
0.75 |
0.86 |
10 |
A" |
978 |
926 |
113.10 |
29.01 |
0.75 |
0.86 |
11 |
A" |
752 |
713 |
100.59 |
16.69 |
0.75 |
0.86 |
12 |
A" |
212 |
201 |
156.05 |
2.85 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8648.4 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 8190.9 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.