Jump to
S1C2
Energy calculated at M06-2X/3-21G
| hartrees |
Energy at 0K | -76.824843 |
Energy at 298.15K | -76.826031 |
HF Energy | -76.824843 |
Nuclear repulsion energy | 23.965203 |
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 M06-2X/3-21G
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' |
730 |
700 |
0.00 |
|
|
|
2 |
A2" |
172 |
165 |
181.95 |
|
|
|
3 |
E' |
947 |
907 |
165.07 |
|
|
|
3 |
E' |
946 |
907 |
164.22 |
|
|
|
4 |
E' |
232 |
223 |
47.97 |
|
|
|
4 |
E' |
232 |
222 |
47.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1629.6 cm
-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 1562.3 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 M06-2X/3-21G
Point Group is D3h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
0.000 |
Li2 |
0.000 |
1.735 |
0.000 |
Li3 |
1.503 |
-0.868 |
0.000 |
Li4 |
-1.503 |
-0.868 |
0.000 |
Atom - Atom Distances (Å)
|
N1 |
Li2 |
Li3 |
Li4 |
N1 | | 1.7353 | 1.7353 | 1.7353 |
Li2 | 1.7353 | | 3.0057 | 3.0057 | Li3 | 1.7353 | 3.0057 | | 3.0057 | Li4 | 1.7353 | 3.0057 | 3.0057 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Li2 |
N1 |
Li3 |
120.000 |
|
Li2 |
N1 |
Li4 |
120.000 |
Li3 |
N1 |
Li4 |
120.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.641 |
|
|
|
2 |
Li |
0.214 |
|
|
|
3 |
Li |
0.214 |
|
|
|
4 |
Li |
0.214 |
|
|
|
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 |
-3.300 |
0.000 |
0.000 |
y |
0.000 |
-3.300 |
0.000 |
z |
0.000 |
0.000 |
-22.625 |
|
Traceless |
| x | y | z |
x |
9.663 |
0.000 |
0.000 |
y |
0.000 |
9.663 |
0.000 |
z |
0.000 |
0.000 |
-19.325 |
|
Polar |
3z2-r2 | -38.650 |
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 |
15.517 |
0.000 |
0.000 |
y |
0.000 |
15.417 |
0.000 |
z |
0.000 |
0.000 |
17.172 |
<r2> (average value of r
2) Å
2
<r2> |
33.186 |
(<r2>)1/2 |
5.761 |
Jump to
S1C1
Energy calculated at M06-2X/3-21G
| hartrees |
Energy at 0K | -76.824843 |
Energy at 298.15K | -76.826031 |
HF Energy | -76.824843 |
Nuclear repulsion energy | 23.965253 |
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 M06-2X/3-21G
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 |
730 |
700 |
0.00 |
|
|
|
2 |
A1 |
172 |
165 |
181.95 |
|
|
|
3 |
E |
947 |
907 |
165.07 |
|
|
|
3 |
E |
946 |
907 |
164.22 |
|
|
|
4 |
E |
232 |
223 |
47.97 |
|
|
|
4 |
E |
232 |
222 |
47.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1629.6 cm
-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 1562.3 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 M06-2X/3-21G
Point Group is C3v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
-0.000 |
Li2 |
0.000 |
1.735 |
0.000 |
Li3 |
1.503 |
-0.868 |
0.000 |
Li4 |
-1.503 |
-0.868 |
0.000 |
Atom - Atom Distances (Å)
|
N1 |
Li2 |
Li3 |
Li4 |
N1 | | 1.7353 | 1.7353 | 1.7353 |
Li2 | 1.7353 | | 3.0057 | 3.0057 | Li3 | 1.7353 | 3.0057 | | 3.0057 | Li4 | 1.7353 | 3.0057 | 3.0057 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Li2 |
N1 |
Li3 |
120.000 |
|
Li2 |
N1 |
Li4 |
120.000 |
Li3 |
N1 |
Li4 |
120.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.641 |
|
|
|
2 |
Li |
0.214 |
|
|
|
3 |
Li |
0.214 |
|
|
|
4 |
Li |
0.214 |
|
|
|
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 |
-3.300 |
0.000 |
0.000 |
y |
0.000 |
-3.300 |
0.000 |
z |
0.000 |
0.000 |
-22.625 |
|
Traceless |
| x | y | z |
x |
9.662 |
0.000 |
0.000 |
y |
0.000 |
9.662 |
0.000 |
z |
0.000 |
0.000 |
-19.325 |
|
Polar |
3z2-r2 | -38.650 |
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 |
15.517 |
0.000 |
0.000 |
y |
0.000 |
15.417 |
0.000 |
z |
0.000 |
0.000 |
17.172 |
<r2> (average value of r
2) Å
2
<r2> |
33.186 |
(<r2>)1/2 |
5.761 |