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 |
3095 |
3020 |
15.92 |
96.58 |
0.08 |
0.14 |
2 |
A1 |
1446 |
1411 |
0.93 |
14.30 |
0.69 |
0.82 |
3 |
A1 |
655 |
640 |
13.59 |
21.48 |
0.11 |
0.20 |
4 |
A1 |
264 |
258 |
1.08 |
12.01 |
0.57 |
0.73 |
5 |
A2 |
1169 |
1141 |
0.00 |
18.75 |
0.75 |
0.86 |
6 |
B1 |
3214 |
3136 |
3.60 |
47.72 |
0.75 |
0.86 |
7 |
B1 |
886 |
865 |
0.99 |
6.25 |
0.75 |
0.86 |
8 |
B2 |
1332 |
1300 |
56.74 |
3.71 |
0.75 |
0.86 |
9 |
B2 |
710 |
693 |
116.51 |
12.86 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6385.6 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 6232.3 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.