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 |
A |
3644 |
3556 |
29.06 |
78.26 |
0.29 |
0.45 |
2 |
A |
3202 |
3125 |
25.71 |
52.28 |
0.55 |
0.71 |
3 |
A |
3060 |
2986 |
55.00 |
98.55 |
0.11 |
0.21 |
4 |
A |
1536 |
1499 |
2.57 |
8.13 |
0.75 |
0.86 |
5 |
A |
1447 |
1413 |
41.37 |
8.04 |
0.75 |
0.86 |
6 |
A |
1365 |
1332 |
10.51 |
8.18 |
0.73 |
0.85 |
7 |
A |
1211 |
1182 |
6.25 |
9.03 |
0.72 |
0.84 |
8 |
A |
1063 |
1037 |
56.23 |
6.76 |
0.26 |
0.41 |
9 |
A |
1030 |
1005 |
180.82 |
2.12 |
0.64 |
0.78 |
10 |
A |
901 |
880 |
162.56 |
9.06 |
0.32 |
0.49 |
11 |
A |
505 |
493 |
132.82 |
3.11 |
0.61 |
0.76 |
12 |
A |
408 |
398 |
107.88 |
6.51 |
0.72 |
0.84 |
Unscaled Zero Point Vibrational Energy (zpe) 9686.0 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 9453.6 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.