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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	-100.112756
Energy at 298.15K	-100.111731
HF Energy	-99.777560
Nuclear repulsion energy	27.299293

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2068	1953	28.88
2	Σ	626	591	110.58
3	Π	144	136	39.34
3	Π	144	136	39.34

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.079
C2	0.000	0.000	-0.158
N3	0.000	0.000	1.027

	Li1	C2	N3
Li1		1.9211	3.1056
C2	1.9211		1.1846
N3	3.1056	1.1846

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

using model chemistry: MP2/6-31G(2df,p)

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	-100.118258
Energy at 298.15K	-100.117549
HF Energy	-99.787466
Nuclear repulsion energy	28.988525

	hartrees
Energy at 0K	-100.114939
Energy at 298.15K	-100.113747
HF Energy	-99.790693
Nuclear repulsion energy	28.108980

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		2.1619	1.8539
C2	2.1619		1.1914
N3	1.8539	1.1914

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	58.960		Li1	N3	C2	87.630
C2	Li1	N3	33.409

	Li1	C2	N3
Li1		2.9740	1.7841
C2	2.9740		1.1900
N3	1.7841	1.1900