Vibrational Frequencies calculated at MP2/3-21G*
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' |
3548 |
3376 |
23.80 |
98.89 |
0.13 |
0.23 |
2 |
A' |
2331 |
2218 |
82.94 |
144.33 |
0.03 |
0.06 |
3 |
A' |
2295 |
2183 |
219.15 |
73.65 |
0.44 |
0.61 |
4 |
A' |
1715 |
1631 |
47.20 |
7.41 |
0.73 |
0.84 |
5 |
A' |
1090 |
1037 |
322.83 |
21.50 |
0.74 |
0.85 |
6 |
A' |
960 |
913 |
138.19 |
20.87 |
0.70 |
0.82 |
7 |
A' |
908 |
863 |
33.86 |
11.26 |
0.43 |
0.60 |
8 |
A' |
770 |
732 |
51.64 |
17.28 |
0.68 |
0.81 |
9 |
A' |
477 |
454 |
308.00 |
1.35 |
0.24 |
0.39 |
10 |
A" |
3650 |
3472 |
22.99 |
65.70 |
0.75 |
0.86 |
11 |
A" |
2333 |
2219 |
179.73 |
58.85 |
0.75 |
0.86 |
12 |
A" |
1057 |
1006 |
72.33 |
29.30 |
0.75 |
0.86 |
13 |
A" |
984 |
936 |
124.10 |
2.63 |
0.75 |
0.86 |
14 |
A" |
671 |
639 |
16.61 |
2.98 |
0.75 |
0.86 |
15 |
A" |
64 |
61 |
0.40 |
2.74 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11426.5 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 10870.0 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.