Jump to
S1C2
Energy calculated at wB97X-D/6-31G
| hartrees |
Energy at 0K | -722.757369 |
Energy at 298.15K | -722.758089 |
HF Energy | -722.757369 |
Nuclear repulsion energy | 90.321544 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at wB97X-D/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 |
Σg |
276 |
276 |
0.00 |
238.75 |
0.08 |
0.15 |
2 |
Σu |
426 |
426 |
134.61 |
0.00 |
0.00 |
0.00 |
3 |
Πu |
31 |
31 |
83.87 |
0.00 |
0.00 |
0.00 |
3 |
Πu |
31 |
31 |
83.87 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 381.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 381.9 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.
Geometric Data calculated at wB97X-D/6-31G
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.000 |
Na2 |
0.000 |
0.000 |
2.417 |
Na3 |
0.000 |
0.000 |
-2.417 |
Atom - Atom Distances (Å)
|
S1 |
Na2 |
Na3 |
S1 | | 2.4168 | 2.4168 |
Na2 | 2.4168 | | 4.8335 | Na3 | 2.4168 | 4.8335 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Na2 |
S1 |
Na3 |
180.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-1.195 |
|
|
|
2 |
Na |
0.598 |
|
|
|
3 |
Na |
0.598 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.914 |
0.000 |
0.000 |
y |
0.000 |
-30.914 |
0.000 |
z |
0.000 |
0.000 |
19.025 |
|
Traceless |
| x | y | z |
x |
-24.969 |
0.000 |
0.000 |
y |
0.000 |
-24.969 |
0.000 |
z |
0.000 |
0.000 |
49.939 |
|
Polar |
3z2-r2 | 99.877 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.886 |
0.000 |
0.000 |
y |
0.000 |
9.886 |
0.000 |
z |
0.000 |
0.000 |
22.136 |
<r2> (average value of r
2) Å
2
<r2> |
137.408 |
(<r2>)1/2 |
11.722 |
Jump to
S1C1
Energy calculated at wB97X-D/6-31G
| hartrees |
Energy at 0K | -722.757369 |
Energy at 298.15K | |
HF Energy | -722.757369 |
Nuclear repulsion energy | 90.300320 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at wB97X-D/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 |
A1 |
276 |
276 |
0.00 |
239.18 |
0.08 |
0.15 |
2 |
A1 |
32 |
32 |
83.84 |
0.00 |
0.26 |
0.42 |
3 |
B2 |
426 |
426 |
134.68 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 366.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 366.3 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 wB97X-D/6-31G
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.000 |
Na2 |
0.000 |
2.417 |
-0.000 |
Na3 |
0.000 |
-2.417 |
-0.000 |
Atom - Atom Distances (Å)
|
S1 |
Na2 |
Na3 |
S1 | | 2.4173 | 2.4173 |
Na2 | 2.4173 | | 4.8347 | Na3 | 2.4173 | 4.8347 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Na2 |
S1 |
Na3 |
179.997 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-1.195 |
|
|
|
2 |
Na |
0.597 |
|
|
|
3 |
Na |
0.597 |
|
|
|
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 |
-0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.916 |
0.000 |
0.000 |
y |
0.000 |
19.043 |
0.000 |
z |
0.000 |
0.000 |
-30.916 |
|
Traceless |
| x | y | z |
x |
-24.979 |
0.000 |
0.000 |
y |
0.000 |
49.959 |
0.000 |
z |
0.000 |
0.000 |
-24.979 |
|
Polar |
3z2-r2 | -49.959 |
x2-y2 | -49.959 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.891 |
0.000 |
0.000 |
y |
0.000 |
22.151 |
0.000 |
z |
0.000 |
0.000 |
9.891 |
<r2> (average value of r
2) Å
2
<r2> |
137.465 |
(<r2>)1/2 |
11.725 |