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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V LiCN	¹Σ
1	2	yes	CS	¹A^'
1	3	no	C*V LiNC	¹Σ

	hartrees
Energy at 0K	-100.092315
Energy at 298.15K	-100.091252
HF Energy	-99.776673
Nuclear repulsion energy	27.024832

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2044	1973
2	Σ	603	582
3	Π	136	131
3	Π	136	131

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.105
C2	0.000	0.000	-0.157
N3	0.000	0.000	1.037

	Li1	C2	N3
Li1		1.9481	3.1427
C2	1.9481		1.1946
N3	3.1427	1.1946

All results from a given calculation for LiCN (lithium cyanide)

using model chemistry: MP4=FULL/cc-pVDZ

States and conformations

Conformer 1 (C*V LiCN)

Conformer 2 (CS)

Conformer 3 (C*V LiNC)

	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	-100.098404
Energy at 298.15K	-100.097605
HF Energy	-99.786346
Nuclear repulsion energy	28.567493

	hartrees
Energy at 0K	-100.096598
Energy at 298.15K	-100.095146
HF Energy	-99.789482
Nuclear repulsion energy	27.731864

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	180.000		Li1	N3	C2	0.000
C2	Li1	N3	0.000

	Li1	C2	N3
Li1		2.2194	1.8874
C2	2.2194		1.2086
N3	1.8874	1.2086

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	58.235		Li1	N3	C2	88.780
C2	Li1	N3	32.985

	Li1	C2	N3
Li1		3.0149	1.8086
C2	3.0149		1.2063
N3	1.8086	1.2063