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' |
3658 |
3500 |
7.59 |
86.56 |
0.30 |
0.46 |
| 2 |
A' |
3204 |
3065 |
26.45 |
65.06 |
0.57 |
0.73 |
| 3 |
A' |
3050 |
2918 |
41.65 |
116.06 |
0.06 |
0.11 |
| 4 |
A' |
1581 |
1512 |
3.71 |
21.30 |
0.75 |
0.85 |
| 5 |
A' |
1529 |
1463 |
4.82 |
7.98 |
0.65 |
0.79 |
| 6 |
A' |
1390 |
1330 |
18.98 |
8.60 |
0.72 |
0.84 |
| 7 |
A' |
1079 |
1033 |
26.92 |
6.17 |
0.59 |
0.75 |
| 8 |
A' |
976 |
934 |
80.30 |
7.04 |
0.28 |
0.44 |
| 9 |
A" |
3118 |
2983 |
70.49 |
59.52 |
0.75 |
0.86 |
| 10 |
A" |
1570 |
1503 |
3.11 |
23.16 |
0.75 |
0.86 |
| 11 |
A" |
1170 |
1119 |
0.34 |
12.53 |
0.75 |
0.86 |
| 12 |
A" |
348 |
333 |
176.17 |
6.55 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11336.8 cm
-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 10847.0 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.