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' |
3142 |
3066 |
15.88 |
63.37 |
0.75 |
0.86 |
2 |
A' |
3009 |
2936 |
36.54 |
121.63 |
0.01 |
0.01 |
3 |
A' |
2520 |
2460 |
36.01 |
177.62 |
0.37 |
0.54 |
4 |
A' |
1493 |
1457 |
6.62 |
16.95 |
0.74 |
0.85 |
5 |
A' |
1414 |
1380 |
10.30 |
1.04 |
0.70 |
0.83 |
6 |
A' |
1093 |
1066 |
22.62 |
20.12 |
0.72 |
0.84 |
7 |
A' |
768 |
750 |
2.74 |
10.52 |
0.60 |
0.75 |
8 |
A' |
671 |
655 |
1.88 |
30.54 |
0.27 |
0.42 |
9 |
A" |
3135 |
3060 |
21.52 |
63.90 |
0.75 |
0.86 |
10 |
A" |
1481 |
1446 |
7.59 |
17.13 |
0.75 |
0.86 |
11 |
A" |
996 |
972 |
6.01 |
11.24 |
0.75 |
0.86 |
12 |
A" |
230 |
225 |
23.81 |
7.98 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9976.1 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 9736.7 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.