Vibrational Frequencies calculated at MP2/CEP-121G*
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 |
3148 |
3000 |
59.29 |
315.76 |
0.15 |
0.26 |
2 |
A1 |
1771 |
1687 |
1.42 |
29.14 |
0.24 |
0.38 |
3 |
A1 |
1604 |
1528 |
29.43 |
13.09 |
0.66 |
0.79 |
4 |
B1 |
1045 |
996 |
127.87 |
1.94 |
0.75 |
0.86 |
5 |
B2 |
3192 |
3041 |
69.14 |
299.20 |
0.75 |
0.86 |
6 |
B2 |
1331 |
1268 |
10.25 |
14.33 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6045.7 cm
-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 5760.3 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.