Vibrational Frequencies calculated at MP2=FULL/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 |
3197 |
15.79 |
41.13 |
0.09 |
0.17 |
| 2 |
A' |
3510 |
3120 |
7.23 |
29.74 |
0.64 |
0.78 |
| 3 |
A' |
3344 |
2972 |
9.67 |
33.80 |
0.04 |
0.07 |
| 4 |
A' |
1917 |
1704 |
4.99 |
10.77 |
0.71 |
0.83 |
| 5 |
A' |
1723 |
1531 |
3.46 |
16.99 |
0.75 |
0.86 |
| 6 |
A' |
1634 |
1453 |
3.61 |
3.91 |
0.75 |
0.86 |
| 7 |
A' |
1352 |
1202 |
14.41 |
4.30 |
0.73 |
0.84 |
| 8 |
A' |
1159 |
1031 |
0.33 |
9.44 |
0.35 |
0.52 |
| 9 |
A' |
1026 |
912 |
47.75 |
2.96 |
0.54 |
0.70 |
| 10 |
A" |
3782 |
3362 |
16.89 |
27.08 |
0.75 |
0.86 |
| 11 |
A" |
3550 |
3156 |
1.75 |
25.63 |
0.75 |
0.86 |
| 12 |
A" |
1735 |
1542 |
0.34 |
15.88 |
0.75 |
0.86 |
| 13 |
A" |
1538 |
1367 |
1.22 |
9.79 |
0.75 |
0.86 |
| 14 |
A" |
1061 |
943 |
0.58 |
0.45 |
0.75 |
0.86 |
| 15 |
A" |
354 |
315 |
36.52 |
1.86 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 15640.6 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 13902.9 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.