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' |
3580 |
3399 |
11.72 |
101.44 |
0.11 |
0.20 |
2 |
A' |
2250 |
2136 |
98.06 |
138.68 |
0.13 |
0.24 |
3 |
A' |
2201 |
2089 |
189.02 |
132.48 |
0.26 |
0.41 |
4 |
A' |
1640 |
1557 |
48.71 |
6.36 |
0.72 |
0.84 |
5 |
A' |
1000 |
950 |
209.15 |
14.23 |
0.75 |
0.86 |
6 |
A' |
944 |
896 |
101.10 |
15.02 |
0.74 |
0.85 |
7 |
A' |
815 |
774 |
38.80 |
10.35 |
0.52 |
0.69 |
8 |
A' |
716 |
679 |
92.89 |
17.11 |
0.49 |
0.66 |
9 |
A' |
485 |
461 |
246.01 |
1.09 |
0.09 |
0.16 |
10 |
A" |
3688 |
3501 |
15.63 |
60.97 |
0.75 |
0.86 |
11 |
A" |
2264 |
2149 |
163.99 |
87.37 |
0.75 |
0.86 |
12 |
A" |
998 |
947 |
69.67 |
17.56 |
0.75 |
0.86 |
13 |
A" |
954 |
905 |
44.14 |
8.28 |
0.75 |
0.86 |
14 |
A" |
630 |
598 |
33.19 |
1.42 |
0.75 |
0.86 |
15 |
A" |
202 |
191 |
26.70 |
1.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11182.6 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 10616.8 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.