Vibrational Frequencies calculated at MP2/6-311G**
| 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' |
3924 |
3729 |
28.48 |
59.37 |
0.29 |
0.45 |
| 2 |
A' |
3183 |
3024 |
30.86 |
65.67 |
0.58 |
0.73 |
| 3 |
A' |
3045 |
2893 |
55.21 |
132.45 |
0.05 |
0.09 |
| 4 |
A' |
1537 |
1461 |
3.71 |
13.45 |
0.72 |
0.84 |
| 5 |
A' |
1518 |
1442 |
7.10 |
5.86 |
0.70 |
0.83 |
| 6 |
A' |
1403 |
1333 |
23.18 |
2.58 |
0.73 |
0.84 |
| 7 |
A' |
1114 |
1058 |
2.31 |
6.91 |
0.41 |
0.59 |
| 8 |
A' |
1088 |
1034 |
108.84 |
1.15 |
0.40 |
0.57 |
| 9 |
A" |
3110 |
2955 |
68.31 |
65.11 |
0.75 |
0.86 |
| 10 |
A" |
1518 |
1443 |
2.02 |
14.44 |
0.75 |
0.86 |
| 11 |
A" |
1197 |
1137 |
1.07 |
4.72 |
0.75 |
0.86 |
| 12 |
A" |
346 |
329 |
120.87 |
2.88 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11491.1 cm
-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 10918.9 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.