Vibrational Frequencies calculated at B1B95/STO-3G
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 |
2651 |
2341 |
6.52 |
113.96 |
0.10 |
0.18 |
2 |
A |
866 |
764 |
11.07 |
20.62 |
0.72 |
0.84 |
3 |
A |
347 |
307 |
0.45 |
9.35 |
0.38 |
0.55 |
4 |
A |
294 |
259 |
19.81 |
32.78 |
0.75 |
0.85 |
5 |
B |
2651 |
2341 |
14.09 |
82.07 |
0.75 |
0.86 |
6 |
B |
852 |
752 |
13.40 |
12.84 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3830.0 cm
-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 3381.9 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
-0.014 |
|
|
|
2 |
Se |
-0.014 |
|
|
|
3 |
H |
0.014 |
|
|
|
4 |
H |
0.014 |
|
|
|
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 |
1.523 |
1.523 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.092 |
2.421 |
0.000 |
y |
2.421 |
-35.289 |
0.000 |
z |
0.000 |
0.000 |
-34.645 |
|
Traceless |
| x | y | z |
x |
0.874 |
2.421 |
0.000 |
y |
2.421 |
-0.920 |
0.000 |
z |
0.000 |
0.000 |
0.046 |
|
Polar |
3z2-r2 | 0.092 |
x2-y2 | 1.196 |
xy | 2.421 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.870 |
0.668 |
0.000 |
y |
0.668 |
5.113 |
0.000 |
z |
0.000 |
0.000 |
1.553 |
<r2> (average value of r
2) Å
2
<r2> |
122.676 |
(<r2>)1/2 |
11.076 |