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State	Conformation	minimum conformation	conformer description	state description
1	1	no	D*H	¹Σ_g
1	2	yes	C2V	¹A₁

	hartrees
Energy at 0K	-412.652721
Energy at 298.15K
HF Energy	-412.503054
Nuclear repulsion energy	25.585992

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	603	564	0.00
2	Σ_u	690	645	333.43
3	Π_u	68i	63i	144.49
3	Π_u	68i	63i	144.49

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Li2	0.000	0.000	2.079
Li3	0.000	0.000	-2.079

	S1	Li2	Li3
S1		2.0786	2.0786
Li2	2.0786		4.1571
Li3	2.0786	4.1571

All results from a given calculation for Li₂S (dilithium sulfide)

using model chemistry: MP3/TZVP

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-412.653884
Energy at 298.15K	-412.654177
HF Energy	-412.501690
Nuclear repulsion energy	25.534533

	S1	Li2	Li3
S1		2.0948	2.0948
Li2	2.0948		3.7120
Li3	2.0948	3.7120

All results from a given calculation for Li2S (dilithium sulfide)

using model chemistry: MP3/TZVP

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

All results from a given calculation for Li₂S (dilithium sulfide)