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

	hartrees
Energy at 0K	-99.418458
Energy at 298.15K	-99.417601
HF Energy	-99.202590
Nuclear repulsion energy	26.957398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1971	1875	36.10
2	Σ	653	621	96.55
3	Π	195	185	51.97
3	Π	195	185	51.97

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.101
C2	0.000	0.000	-0.162
N3	0.000	0.000	1.039

	Li1	C2	N3
Li1		1.9395	3.1404
C2	1.9395		1.2009
N3	3.1404	1.2009

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

using model chemistry: MP2/3-21G*

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	-99.421311
Energy at 298.15K
HF Energy	-99.220646
Nuclear repulsion energy	27.818291

	hartrees
Energy at 0K	-99.421366
Energy at 298.15K	-99.420288
HF Energy	-99.221262
Nuclear repulsion energy	27.851994

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		2.2038	1.8536
C2	2.2038		1.2072
N3	1.8536	1.2072

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	57.251		Li1	N3	C2	89.535
C2	Li1	N3	33.214

	Li1	C2	N3
Li1		2.9890	1.7832
C2	2.9890		1.2057
N3	1.7832	1.2057