Jump to
S1C2
Energy calculated at MP3=FULL/cc-pVTZ
| hartrees |
Energy at 0K | -77.079216 |
Energy at 298.15K | -77.080324 |
HF Energy | -76.757919 |
Nuclear repulsion energy | 24.357667 |
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 MP3=FULL/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' |
714 |
666 |
0.00 |
|
|
|
2 |
A2" |
142 |
132 |
162.73 |
|
|
|
3 |
E' |
938 |
874 |
187.06 |
|
|
|
3 |
E' |
938 |
874 |
187.05 |
|
|
|
4 |
E' |
222 |
207 |
58.65 |
|
|
|
4 |
E' |
222 |
207 |
58.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1587.3 cm
-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 1480.4 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 MP3=FULL/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 |
1.707 |
0.000 |
Li3 |
1.479 |
-0.854 |
0.000 |
Li4 |
-1.479 |
-0.854 |
0.000 |
Atom - Atom Distances (Å)
|
N1 |
Li2 |
Li3 |
Li4 |
N1 | | 1.7074 | 1.7074 | 1.7074 |
Li2 | 1.7074 | | 2.9572 | 2.9572 | Li3 | 1.7074 | 2.9572 | | 2.9572 | Li4 | 1.7074 | 2.9572 | 2.9572 | |
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 MP3=FULL/cc-pVTZ
| hartrees |
Energy at 0K | -77.079216 |
Energy at 298.15K | -77.080324 |
HF Energy | -76.757919 |
Nuclear repulsion energy | 24.357419 |
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 MP3=FULL/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 |
714 |
666 |
0.00 |
|
|
|
2 |
A1 |
142 |
132 |
163.53 |
|
|
|
3 |
E |
938 |
874 |
187.07 |
|
|
|
3 |
E |
938 |
874 |
187.06 |
|
|
|
4 |
E |
222 |
207 |
58.65 |
|
|
|
4 |
E |
222 |
207 |
58.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1587.4 cm
-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 1480.4 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 MP3=FULL/cc-pVTZ
Point Group is C3v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
-0.000 |
Li2 |
0.000 |
1.707 |
0.000 |
Li3 |
1.479 |
-0.854 |
0.000 |
Li4 |
-1.479 |
-0.854 |
0.000 |
Atom - Atom Distances (Å)
|
N1 |
Li2 |
Li3 |
Li4 |
N1 | | 1.7074 | 1.7074 | 1.7074 |
Li2 | 1.7074 | | 2.9573 | 2.9573 | Li3 | 1.7074 | 2.9573 | | 2.9573 | Li4 | 1.7074 | 2.9573 | 2.9573 | |
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