Vibrational Frequencies calculated at MP2/CEP-121G*
| 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' |
3731 |
3555 |
46.88 |
84.79 |
0.62 |
0.77 |
| 2 |
A' |
3579 |
3410 |
81.12 |
174.38 |
0.16 |
0.27 |
| 3 |
A' |
3138 |
2990 |
29.79 |
135.88 |
0.35 |
0.51 |
| 4 |
A' |
1676 |
1597 |
188.56 |
3.09 |
0.73 |
0.85 |
| 5 |
A' |
1473 |
1404 |
189.14 |
1.33 |
0.62 |
0.76 |
| 6 |
A' |
1314 |
1252 |
173.18 |
6.18 |
0.74 |
0.85 |
| 7 |
A' |
1148 |
1094 |
17.27 |
22.73 |
0.27 |
0.43 |
| 8 |
A' |
904 |
862 |
4.61 |
35.96 |
0.23 |
0.37 |
| 9 |
A' |
431 |
410 |
1.35 |
5.21 |
0.66 |
0.79 |
| 10 |
A" |
933 |
889 |
50.72 |
1.77 |
0.75 |
0.86 |
| 11 |
A" |
605 |
576 |
0.00 |
0.62 |
0.75 |
0.86 |
| 12 |
A" |
134i |
128i |
245.03 |
0.08 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9399.2 cm
-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 8955.6 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.