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 |
A1 |
3140 |
2973 |
48.26 |
94.98 |
0.11 |
0.20 |
| 2 |
A1 |
1589 |
1505 |
2.40 |
6.73 |
0.75 |
0.86 |
| 3 |
A1 |
1147 |
1087 |
109.92 |
3.75 |
0.25 |
0.40 |
| 4 |
A1 |
538 |
510 |
5.60 |
1.95 |
0.71 |
0.83 |
| 5 |
A2 |
1324 |
1254 |
0.00 |
11.42 |
0.75 |
0.86 |
| 6 |
B1 |
3225 |
3055 |
51.51 |
42.50 |
0.75 |
0.86 |
| 7 |
B1 |
1219 |
1154 |
24.25 |
1.93 |
0.75 |
0.86 |
| 8 |
B2 |
1528 |
1447 |
38.59 |
5.00 |
0.75 |
0.86 |
| 9 |
B2 |
1147 |
1086 |
235.13 |
3.21 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7427.9 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 7035.0 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.