Jump to
S1C2
Energy calculated at CCSD(T)/cc-pVTZ
| hartrees |
Energy at 0K | -77.050653 |
Energy at 298.15K | -77.051454 |
HF Energy | -76.757202 |
Nuclear repulsion energy | 23.776739 |
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 CCSD(T)/cc-pVTZ
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' |
649 |
633 |
|
|
|
|
2 |
A2" |
60 |
59 |
|
|
|
|
3 |
E' |
849 |
828 |
|
|
|
|
3 |
E' |
849 |
828 |
|
|
|
|
4 |
E' |
193 |
188 |
|
|
|
|
4 |
E' |
192 |
187 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1395.7 cm
-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 1360.6 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 CCSD(T)/cc-pVTZ
Point Group is D3h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
0.000 |
Li2 |
0.000 |
1.749 |
0.000 |
Li3 |
1.514 |
-0.874 |
0.000 |
Li4 |
-1.514 |
-0.874 |
0.000 |
Atom - Atom Distances (Å)
|
N1 |
Li2 |
Li3 |
Li4 |
N1 | | 1.7487 | 1.7487 | 1.7487 |
Li2 | 1.7487 | | 3.0288 | 3.0288 | Li3 | 1.7487 | 3.0288 | | 3.0288 | Li4 | 1.7487 | 3.0288 | 3.0288 | |
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
Jump to
S1C1
Energy calculated at CCSD(T)/cc-pVTZ
| hartrees |
Energy at 0K | -77.050653 |
Energy at 298.15K | -77.051457 |
HF Energy | -76.757224 |
Nuclear repulsion energy | 23.783345 |
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 CCSD(T)/cc-pVTZ
Point Group is C3v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
0.001 |
Li2 |
0.000 |
1.749 |
-0.001 |
Li3 |
1.514 |
-0.874 |
-0.001 |
Li4 |
-1.514 |
-0.874 |
-0.001 |
Atom - Atom Distances (Å)
|
N1 |
Li2 |
Li3 |
Li4 |
N1 | | 1.7486 | 1.7486 | 1.7486 |
Li2 | 1.7486 | | 3.0286 | 3.0286 | Li3 | 1.7486 | 3.0286 | | 3.0286 | Li4 | 1.7486 | 3.0286 | 3.0286 | |
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