Vibrational Frequencies calculated at CCSD(T)=FULL/6-31G*
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 |
3257 |
3162 |
|
|
|
|
2 |
A1 |
3243 |
3148 |
|
|
|
|
3 |
A1 |
1478 |
1435 |
|
|
|
|
4 |
A1 |
1332 |
1293 |
|
|
|
|
5 |
A1 |
1159 |
1125 |
|
|
|
|
6 |
A1 |
1011 |
982 |
|
|
|
|
7 |
A1 |
916 |
889 |
|
|
|
|
8 |
A2 |
843 |
818 |
|
|
|
|
9 |
A2 |
559 |
542 |
|
|
|
|
10 |
B1 |
841 |
817 |
|
|
|
|
11 |
B1 |
759 |
737 |
|
|
|
|
12 |
B1 |
519 |
504 |
|
|
|
|
13 |
B2 |
3232 |
3137 |
|
|
|
|
14 |
B2 |
1553 |
1507 |
|
|
|
|
15 |
B2 |
1311 |
1272 |
|
|
|
|
16 |
B2 |
1203 |
1168 |
|
|
|
|
17 |
B2 |
1006 |
976 |
|
|
|
|
18 |
B2 |
768 |
745 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12494.5 cm
-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 12128.5 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 CCSD(T)=FULL/6-31G*
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