Vibrational Frequencies calculated at MP2/6-311G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3138 |
2982 |
12.60 |
|
|
|
2 |
A' |
3033 |
2882 |
2.21 |
|
|
|
3 |
A' |
2597 |
2468 |
106.95 |
|
|
|
4 |
A' |
1523 |
1447 |
5.98 |
|
|
|
5 |
A' |
1372 |
1304 |
77.26 |
|
|
|
6 |
A' |
1271 |
1208 |
26.60 |
|
|
|
7 |
A' |
1114 |
1058 |
69.76 |
|
|
|
8 |
A' |
982 |
933 |
11.13 |
|
|
|
9 |
A' |
576 |
547 |
0.57 |
|
|
|
10 |
A" |
3193 |
3034 |
14.09 |
|
|
|
11 |
A" |
2674 |
2541 |
156.62 |
|
|
|
12 |
A" |
1488 |
1414 |
6.81 |
|
|
|
13 |
A" |
1091 |
1037 |
21.93 |
|
|
|
14 |
A" |
699 |
664 |
0.88 |
|
|
|
15 |
A" |
155 |
148 |
1.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12452.8 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 11833.9 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.
Geometric Data calculated at MP2/6-311G*
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