Vibrational Frequencies calculated at B1B95/6-311G*
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 |
3786 |
3629 |
38.25 |
|
|
|
2 |
A |
1101 |
1056 |
82.84 |
|
|
|
3 |
A |
954 |
915 |
63.67 |
|
|
|
4 |
A |
678 |
650 |
76.20 |
|
|
|
5 |
A |
362 |
347 |
112.60 |
|
|
|
6 |
A |
330 |
317 |
1.59 |
|
|
|
7 |
A |
255 |
245 |
0.05 |
|
|
|
8 |
A |
184 |
176 |
89.52 |
|
|
|
9 |
B |
3783 |
3626 |
175.61 |
|
|
|
10 |
B |
1144 |
1096 |
130.79 |
|
|
|
11 |
B |
1029 |
986 |
88.51 |
|
|
|
12 |
B |
688 |
660 |
159.10 |
|
|
|
13 |
B |
360 |
345 |
97.86 |
|
|
|
14 |
B |
334 |
320 |
44.46 |
|
|
|
15 |
B |
282 |
271 |
33.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7635.2 cm
-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 7319.1 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
1.244 |
|
|
|
2 |
O |
-0.469 |
|
|
|
3 |
O |
-0.469 |
|
|
|
4 |
O |
-0.593 |
|
|
|
5 |
O |
-0.593 |
|
|
|
6 |
H |
0.441 |
|
|
|
7 |
H |
0.441 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-2.516 |
2.516 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.930 |
-6.552 |
0.000 |
y |
-6.552 |
-42.927 |
0.000 |
z |
0.000 |
0.000 |
-40.925 |
|
Traceless |
| x | y | z |
x |
4.996 |
-6.552 |
0.000 |
y |
-6.552 |
-4.000 |
0.000 |
z |
0.000 |
0.000 |
-0.996 |
|
Polar |
3z2-r2 | -1.992 |
x2-y2 | 5.998 |
xy | -6.552 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.925 |
-0.341 |
0.000 |
y |
-0.341 |
5.721 |
0.000 |
z |
0.000 |
0.000 |
4.806 |
<r2> (average value of r
2) Å
2
<r2> |
123.894 |
(<r2>)1/2 |
11.131 |