Vibrational Frequencies calculated at MP2=FULL/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' |
3929 |
3727 |
28.92 |
59.19 |
0.29 |
0.45 |
| 2 |
A' |
3189 |
3025 |
30.42 |
65.52 |
0.58 |
0.73 |
| 3 |
A' |
3051 |
2894 |
55.09 |
132.30 |
0.05 |
0.09 |
| 4 |
A' |
1537 |
1458 |
3.85 |
13.29 |
0.72 |
0.84 |
| 5 |
A' |
1518 |
1440 |
6.78 |
6.06 |
0.71 |
0.83 |
| 6 |
A' |
1404 |
1332 |
23.34 |
2.52 |
0.73 |
0.84 |
| 7 |
A' |
1116 |
1059 |
3.59 |
6.99 |
0.41 |
0.58 |
| 8 |
A' |
1090 |
1034 |
107.91 |
1.00 |
0.41 |
0.59 |
| 9 |
A" |
3116 |
2956 |
67.67 |
65.01 |
0.75 |
0.86 |
| 10 |
A" |
1518 |
1440 |
2.12 |
14.47 |
0.75 |
0.86 |
| 11 |
A" |
1198 |
1136 |
1.04 |
4.66 |
0.75 |
0.86 |
| 12 |
A" |
347 |
329 |
121.38 |
2.86 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11506.2 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 10914.7 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.