Jump to
S1C2
Energy calculated at PBEPBE/aug-cc-pV(T+d)Z
| hartrees |
Energy at 0K | -413.100962 |
Energy at 298.15K | |
HF Energy | -413.100962 |
Nuclear repulsion energy | 25.664068 |
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 PBEPBE/aug-cc-pV(T+d)Z
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 |
582 |
582 |
0.00 |
|
|
|
2 |
Σu |
673 |
673 |
268.89 |
|
|
|
3 |
Πu |
32i |
32i |
116.45 |
|
|
|
3 |
Πu |
32i |
32i |
116.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 595.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 595.2 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 PBEPBE/aug-cc-pV(T+d)Z
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.000 |
Li2 |
0.000 |
0.000 |
2.080 |
Li3 |
0.000 |
0.000 |
-2.080 |
Atom - Atom Distances (Å)
|
S1 |
Li2 |
Li3 |
S1 | | 2.0801 | 2.0801 |
Li2 | 2.0801 | | 4.1602 | Li3 | 2.0801 | 4.1602 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Li2 |
S1 |
Li3 |
180.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pV(T+d)Z
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.118 |
|
|
|
2 |
Li |
0.059 |
|
|
|
3 |
Li |
0.059 |
|
|
|
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 |
-24.036 |
0.000 |
0.000 |
y |
0.000 |
-24.036 |
0.000 |
z |
0.000 |
0.000 |
12.279 |
|
Traceless |
| x | y | z |
x |
-18.158 |
0.000 |
0.000 |
y |
0.000 |
-18.158 |
0.000 |
z |
0.000 |
0.000 |
36.316 |
|
Polar |
3z2-r2 | 72.631 |
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 |
11.061 |
0.000 |
0.000 |
y |
0.000 |
11.061 |
0.000 |
z |
0.000 |
0.000 |
13.152 |
<r2> (average value of r
2) Å
2
<r2> |
33.217 |
(<r2>)1/2 |
5.763 |
Jump to
S1C1
Energy calculated at PBEPBE/aug-cc-pV(T+d)Z
| hartrees |
Energy at 0K | -413.100965 |
Energy at 298.15K | |
HF Energy | -413.100965 |
Nuclear repulsion energy | 25.663769 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at PBEPBE/aug-cc-pV(T+d)Z
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.019 |
Li2 |
0.000 |
2.079 |
-0.051 |
Li3 |
0.000 |
-2.079 |
-0.051 |
Atom - Atom Distances (Å)
|
S1 |
Li2 |
Li3 |
S1 | | 2.0802 | 2.0802 |
Li2 | 2.0802 | | 4.1579 | Li3 | 2.0802 | 4.1579 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Li2 |
S1 |
Li3 |
176.121 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pV(T+d)Z
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.115 |
|
|
|
2 |
Li |
0.058 |
|
|
|
3 |
Li |
0.058 |
|
|
|
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 |
-0.359 |
0.359 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.037 |
0.000 |
0.000 |
y |
0.000 |
12.245 |
0.000 |
z |
0.000 |
0.000 |
-24.015 |
|
Traceless |
| x | y | z |
x |
-18.152 |
0.000 |
0.000 |
y |
0.000 |
36.271 |
0.000 |
z |
0.000 |
0.000 |
-18.119 |
|
Polar |
3z2-r2 | -36.238 |
x2-y2 | -36.281 |
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 |
11.062 |
0.000 |
0.000 |
y |
0.000 |
13.145 |
0.000 |
z |
0.000 |
0.000 |
11.064 |
<r2> (average value of r
2) Å
2
<r2> |
33.214 |
(<r2>)1/2 |
5.763 |