Vibrational Frequencies calculated at CISD/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 |
A' |
3405 |
3152 |
7.13 |
|
|
|
2 |
A' |
1974 |
1827 |
74.71 |
|
|
|
3 |
A' |
1476 |
1367 |
137.45 |
|
|
|
4 |
A' |
1368 |
1266 |
183.20 |
|
|
|
5 |
A' |
1245 |
1153 |
139.01 |
|
|
|
6 |
A' |
996 |
922 |
66.21 |
|
|
|
7 |
A' |
648 |
600 |
3.52 |
|
|
|
8 |
A' |
501 |
464 |
2.67 |
|
|
|
9 |
A' |
237 |
219 |
5.33 |
|
|
|
10 |
A" |
843 |
781 |
30.82 |
|
|
|
11 |
A" |
604 |
559 |
2.34 |
|
|
|
12 |
A" |
326 |
302 |
6.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6810.9 cm
-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 6305.6 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.