Vibrational Frequencies calculated at MP2=FULL/6-31+G**
| 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' |
3596 |
3378 |
0.11 |
94.96 |
0.09 |
0.16 |
| 2 |
A' |
3187 |
2993 |
33.15 |
83.70 |
0.49 |
0.66 |
| 3 |
A' |
3087 |
2899 |
81.18 |
129.73 |
0.09 |
0.17 |
| 4 |
A' |
1705 |
1602 |
37.05 |
4.60 |
0.71 |
0.83 |
| 5 |
A' |
1551 |
1457 |
7.29 |
12.17 |
0.73 |
0.84 |
| 6 |
A' |
1505 |
1414 |
3.18 |
4.13 |
0.75 |
0.86 |
| 7 |
A' |
1206 |
1132 |
9.67 |
0.91 |
0.74 |
0.85 |
| 8 |
A' |
1097 |
1031 |
12.51 |
10.41 |
0.20 |
0.33 |
| 9 |
A' |
865 |
812 |
189.04 |
2.68 |
0.69 |
0.82 |
| 10 |
A" |
3704 |
3479 |
4.27 |
46.51 |
0.75 |
0.86 |
| 11 |
A" |
3233 |
3037 |
27.04 |
60.33 |
0.75 |
0.86 |
| 12 |
A" |
1571 |
1476 |
3.73 |
12.91 |
0.75 |
0.86 |
| 13 |
A" |
1377 |
1293 |
0.05 |
2.47 |
0.75 |
0.86 |
| 14 |
A" |
990 |
930 |
0.00 |
0.06 |
0.75 |
0.86 |
| 15 |
A" |
328 |
308 |
43.22 |
0.10 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 14500.4 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 13618.8 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.