Vibrational Frequencies calculated at mPW1PW91/6-31+G**
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' |
3938 |
3748 |
0.00 |
|
|
|
2 |
A' |
1019 |
970 |
0.00 |
|
|
|
3 |
A' |
885 |
842 |
0.00 |
|
|
|
4 |
A" |
675 |
643 |
107.51 |
|
|
|
5 |
A" |
441 |
420 |
365.42 |
|
|
|
6 |
E' |
3937 |
3747 |
120.76 |
|
|
|
6 |
E' |
3937 |
3747 |
120.75 |
|
|
|
7 |
E' |
1470 |
1399 |
467.91 |
|
|
|
7 |
E' |
1470 |
1399 |
467.96 |
|
|
|
8 |
E' |
1016 |
967 |
174.80 |
|
|
|
8 |
E' |
1016 |
967 |
174.79 |
|
|
|
9 |
E' |
425 |
405 |
33.84 |
|
|
|
9 |
E' |
425 |
405 |
33.84 |
|
|
|
10 |
E" |
540 |
514 |
0.00 |
|
|
|
10 |
E" |
540 |
514 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10867.6 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 10343.8 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 mPW1PW91/6-31+G**
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