Vibrational Frequencies calculated at MP2/STO-3G
| 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 |
3135 |
15.80 |
41.14 |
0.09 |
0.17 |
| 2 |
A' |
3510 |
3060 |
7.24 |
29.74 |
0.64 |
0.78 |
| 3 |
A' |
3343 |
2915 |
9.66 |
33.81 |
0.04 |
0.07 |
| 4 |
A' |
1917 |
1672 |
4.99 |
10.77 |
0.71 |
0.83 |
| 5 |
A' |
1722 |
1502 |
3.46 |
16.99 |
0.75 |
0.86 |
| 6 |
A' |
1634 |
1425 |
3.62 |
3.91 |
0.75 |
0.86 |
| 7 |
A' |
1352 |
1179 |
14.42 |
4.30 |
0.73 |
0.84 |
| 8 |
A' |
1159 |
1011 |
0.33 |
9.45 |
0.35 |
0.52 |
| 9 |
A' |
1026 |
894 |
47.68 |
2.96 |
0.54 |
0.70 |
| 10 |
A" |
3781 |
3297 |
16.91 |
27.09 |
0.75 |
0.86 |
| 11 |
A" |
3549 |
3095 |
1.76 |
25.64 |
0.75 |
0.86 |
| 12 |
A" |
1735 |
1513 |
0.34 |
15.88 |
0.75 |
0.86 |
| 13 |
A" |
1538 |
1341 |
1.22 |
9.80 |
0.75 |
0.86 |
| 14 |
A" |
1060 |
925 |
0.58 |
0.45 |
0.75 |
0.86 |
| 15 |
A" |
354 |
309 |
36.52 |
1.86 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 15638.2 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 13635.0 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.