Jump to
S1C2
Energy calculated at B3LYP/daug-cc-pVDZ
| hartrees |
Energy at 0K | -722.878341 |
Energy at 298.15K | |
HF Energy | -722.878341 |
Nuclear repulsion energy | 90.314193 |
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 B3LYP/daug-cc-pVDZ
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 |
287.98 |
0.08 |
0.16 |
2 |
Σu |
419 |
419 |
101.90 |
0.00 |
0.00 |
0.00 |
3 |
Πu |
75i |
75i |
61.17 |
0.00 |
0.00 |
0.00 |
3 |
Πu |
75i |
75i |
61.17 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 272.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 272.2 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 B3LYP/daug-cc-pVDZ
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 | | 2.4170 | 2.4170 |
Na2 | 2.4170 | | 4.8339 | Na3 | 2.4170 | 4.8339 | |
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 B3LYP/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-1.813 |
|
|
|
2 |
Na |
0.906 |
|
|
|
3 |
Na |
0.906 |
|
|
|
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 |
-31.364 |
0.000 |
0.000 |
y |
0.000 |
-31.364 |
0.000 |
z |
0.000 |
0.000 |
17.453 |
|
Traceless |
| x | y | z |
x |
-24.408 |
0.000 |
0.000 |
y |
0.000 |
-24.408 |
0.000 |
z |
0.000 |
0.000 |
48.817 |
|
Polar |
3z2-r2 | 97.634 |
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 |
14.189 |
0.000 |
0.000 |
y |
0.000 |
14.189 |
0.000 |
z |
0.000 |
0.000 |
24.595 |
<r2> (average value of r
2) Å
2
<r2> |
137.943 |
(<r2>)1/2 |
11.745 |
Jump to
S1C1
Energy calculated at B3LYP/daug-cc-pVDZ
| hartrees |
Energy at 0K | -722.881712 |
Energy at 298.15K | |
HF Energy | -722.881712 |
Nuclear repulsion energy | 91.431842 |
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 B3LYP/daug-cc-pVDZ
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 |
307 |
307 |
16.74 |
363.11 |
0.09 |
0.16 |
2 |
A1 |
55 |
55 |
32.38 |
10.50 |
0.72 |
0.83 |
3 |
B2 |
385 |
385 |
71.55 |
25.28 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 372.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 372.9 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 B3LYP/daug-cc-pVDZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.707 |
Na2 |
0.000 |
2.114 |
-0.514 |
Na3 |
0.000 |
-2.114 |
-0.514 |
Atom - Atom Distances (Å)
|
S1 |
Na2 |
Na3 |
S1 | | 2.4417 | 2.4417 |
Na2 | 2.4417 | | 4.2283 | Na3 | 2.4417 | 4.2283 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Na2 |
S1 |
Na3 |
119.962 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-1.450 |
|
|
|
2 |
Na |
0.725 |
|
|
|
3 |
Na |
0.725 |
|
|
|
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 |
-6.385 |
6.385 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.384 |
0.000 |
0.000 |
y |
0.000 |
4.876 |
0.000 |
z |
0.000 |
0.000 |
-30.013 |
|
Traceless |
| x | y | z |
x |
-18.816 |
0.000 |
0.000 |
y |
0.000 |
35.574 |
0.000 |
z |
0.000 |
0.000 |
-16.759 |
|
Polar |
3z2-r2 | -33.517 |
x2-y2 | -36.260 |
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 |
13.898 |
0.000 |
0.000 |
y |
0.000 |
24.509 |
0.000 |
z |
0.000 |
0.000 |
16.275 |
<r2> (average value of r
2) Å
2
<r2> |
123.920 |
(<r2>)1/2 |
11.132 |