Vibrational Frequencies calculated at MP2/6-31G
| 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' |
3557 |
3403 |
0.13 |
100.65 |
0.13 |
0.24 |
| 2 |
A' |
3113 |
2979 |
45.57 |
79.47 |
0.30 |
0.46 |
| 3 |
A' |
3001 |
2872 |
95.96 |
125.12 |
0.16 |
0.28 |
| 4 |
A' |
1756 |
1680 |
25.06 |
10.04 |
0.69 |
0.82 |
| 5 |
A' |
1570 |
1503 |
9.25 |
26.43 |
0.71 |
0.83 |
| 6 |
A' |
1527 |
1461 |
1.97 |
11.04 |
0.65 |
0.79 |
| 7 |
A' |
1196 |
1144 |
10.23 |
9.12 |
0.53 |
0.69 |
| 8 |
A' |
1080 |
1033 |
7.33 |
8.78 |
0.39 |
0.56 |
| 9 |
A' |
718 |
687 |
294.37 |
7.87 |
0.30 |
0.46 |
| 10 |
A" |
3677 |
3518 |
0.35 |
55.51 |
0.75 |
0.86 |
| 11 |
A" |
3163 |
3026 |
36.08 |
65.09 |
0.75 |
0.86 |
| 12 |
A" |
1595 |
1526 |
1.82 |
24.28 |
0.75 |
0.86 |
| 13 |
A" |
1386 |
1326 |
0.12 |
6.26 |
0.75 |
0.86 |
| 14 |
A" |
993 |
950 |
0.44 |
1.02 |
0.75 |
0.86 |
| 15 |
A" |
315 |
301 |
52.42 |
4.19 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 14323.6 cm
-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 13704.9 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.