Jump to
S1C2
Energy calculated at CISD/3-21G*
| hartrees |
Energy at 0K | -76.462719 |
Energy at 298.15K | -76.463703 |
HF Energy | -76.309441 |
Nuclear repulsion energy | 23.524171 |
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 CISD/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' |
689 |
644 |
0.00 |
|
|
|
2 |
A2" |
100 |
93 |
59.34 |
|
|
|
3 |
E' |
894 |
835 |
80.40 |
|
|
|
3 |
E' |
894 |
835 |
80.40 |
|
|
|
4 |
E' |
219 |
205 |
24.36 |
|
|
|
4 |
E' |
219 |
205 |
24.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1507.2 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 1408.4 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 CISD/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 |
1.768 |
0.000 |
Li3 |
1.531 |
-0.884 |
0.000 |
Li4 |
-1.531 |
-0.884 |
0.000 |
Atom - Atom Distances (Å)
|
N1 |
Li2 |
Li3 |
Li4 |
N1 | | 1.7679 | 1.7679 | 1.7679 |
Li2 | 1.7679 | | 3.0620 | 3.0620 | Li3 | 1.7679 | 3.0620 | | 3.0620 | Li4 | 1.7679 | 3.0620 | 3.0620 | |
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 CISD/3-21G*
| hartrees |
Energy at 0K | -76.462719 |
Energy at 298.15K | -76.463703 |
HF Energy | -76.309442 |
Nuclear repulsion energy | 23.524528 |
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 CISD/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 |
689 |
644 |
0.00 |
|
|
|
2 |
A1 |
100 |
93 |
59.36 |
|
|
|
3 |
E |
894 |
835 |
80.40 |
|
|
|
3 |
E |
894 |
835 |
80.40 |
|
|
|
4 |
E |
219 |
205 |
24.36 |
|
|
|
4 |
E |
219 |
205 |
24.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1507.3 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 1408.4 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 CISD/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 |
1.768 |
0.000 |
Li3 |
1.531 |
-0.884 |
0.000 |
Li4 |
-1.531 |
-0.884 |
0.000 |
Atom - Atom Distances (Å)
|
N1 |
Li2 |
Li3 |
Li4 |
N1 | | 1.7678 | 1.7678 | 1.7678 |
Li2 | 1.7678 | | 3.0620 | 3.0620 | Li3 | 1.7678 | 3.0620 | | 3.0620 | Li4 | 1.7678 | 3.0620 | 3.0620 | |
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