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' |
3521 |
3343 |
0.60 |
86.57 |
0.11 |
0.20 |
| 2 |
A' |
3152 |
2992 |
53.67 |
77.88 |
0.40 |
0.57 |
| 3 |
A' |
3051 |
2896 |
87.66 |
132.73 |
0.08 |
0.14 |
| 4 |
A' |
1708 |
1622 |
28.25 |
11.67 |
0.71 |
0.83 |
| 5 |
A' |
1522 |
1445 |
7.12 |
18.85 |
0.74 |
0.85 |
| 6 |
A' |
1480 |
1405 |
2.37 |
5.23 |
0.65 |
0.78 |
| 7 |
A' |
1198 |
1138 |
10.06 |
6.29 |
0.52 |
0.69 |
| 8 |
A' |
1073 |
1018 |
11.54 |
15.31 |
0.30 |
0.46 |
| 9 |
A' |
906 |
860 |
164.49 |
4.76 |
0.46 |
0.63 |
| 10 |
A" |
3626 |
3442 |
0.02 |
50.08 |
0.75 |
0.86 |
| 11 |
A" |
3196 |
3034 |
43.03 |
64.26 |
0.75 |
0.86 |
| 12 |
A" |
1542 |
1464 |
3.05 |
20.70 |
0.75 |
0.86 |
| 13 |
A" |
1371 |
1302 |
0.29 |
6.88 |
0.75 |
0.86 |
| 14 |
A" |
980 |
930 |
0.06 |
0.29 |
0.75 |
0.86 |
| 15 |
A" |
336 |
319 |
51.35 |
1.60 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 14329.6 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 13604.5 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.