Vibrational Frequencies calculated at B97D3/6-311+G(3df,2p)
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 |
2310 |
2280 |
10.02 |
218.11 |
0.08 |
0.14 |
2 |
A |
723 |
714 |
0.14 |
19.43 |
0.28 |
0.44 |
3 |
A |
354 |
349 |
3.96 |
0.79 |
0.74 |
0.85 |
4 |
A |
270 |
266 |
0.02 |
10.61 |
0.14 |
0.25 |
5 |
B |
2312 |
2282 |
16.71 |
98.21 |
0.75 |
0.86 |
6 |
B |
723 |
713 |
11.06 |
2.89 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3345.5 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 3302.0 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 B97D3/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
-0.138 |
|
|
|
2 |
Se |
-0.138 |
|
|
|
3 |
H |
0.138 |
|
|
|
4 |
H |
0.138 |
|
|
|
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 |
0.743 |
0.743 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.839 |
1.503 |
0.000 |
y |
1.503 |
-35.680 |
0.000 |
z |
0.000 |
0.000 |
-37.897 |
|
Traceless |
| x | y | z |
x |
-1.050 |
1.503 |
0.000 |
y |
1.503 |
2.188 |
0.000 |
z |
0.000 |
0.000 |
-1.138 |
|
Polar |
3z2-r2 | -2.276 |
x2-y2 | -2.158 |
xy | 1.503 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.656 |
0.400 |
0.000 |
y |
0.400 |
11.577 |
0.000 |
z |
0.000 |
0.000 |
7.624 |
<r2> (average value of r
2) Å
2
<r2> |
126.181 |
(<r2>)1/2 |
11.233 |