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

	hartrees
Energy at 0K	-99.954703
Energy at 298.15K	-99.953806
HF Energy	-99.733454
Nuclear repulsion energy	26.480247

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1877	1811	24.36
2	Σ	603	582	103.99
3	Π	191	185	51.86
3	Π	191	185	51.86

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.126
C2	0.000	0.000	-0.170
N3	0.000	0.000	1.057

	Li1	C2	N3
Li1		1.9563	3.1829
C2	1.9563		1.2266
N3	3.1829	1.2266

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

using model chemistry: MP2/SDD

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	-99.953019
Energy at 298.15K
HF Energy	-99.746225
Nuclear repulsion energy	27.155268

	hartrees
Energy at 0K	-99.954440
Energy at 298.15K	-99.953515
HF Energy	-99.751526
Nuclear repulsion energy	27.417200

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		2.2135	1.8657
C2	2.2135		1.2225
N3	1.8657	1.2225

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	57.433		Li1	N3	C2	89.047
C2	Li1	N3	33.519

	Li1	C2	N3
Li1		3.0355	1.8103
C2	3.0355		1.2252
N3	1.8103	1.2252