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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	-100.059996
Energy at 298.15K	-100.059001
HF Energy	-99.767964
Nuclear repulsion energy	27.121244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2073	1941	28.82
2	Σ	624	585	114.10
3	Π	155	145	45.55
3	Π	155	145	45.55

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.098
C2	0.000	0.000	-0.157
N3	0.000	0.000	1.034

	Li1	C2	N3
Li1		1.9411	3.1318
C2	1.9411		1.1907
N3	3.1318	1.1907

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

using model chemistry: MP2/6-31G**

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	-100.064759
Energy at 298.15K	-100.064058
HF Energy	-99.775852
Nuclear repulsion energy	28.809813

	hartrees
Energy at 0K	-100.058168
Energy at 298.15K
HF Energy	-99.777692
Nuclear repulsion energy	27.882470

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		2.1623	1.8646
C2	2.1623		1.1978
N3	1.8646	1.1978

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	59.442		Li1	N3	C2	86.973
C2	Li1	N3	33.585

	Li1	C2	N3
Li1		3.0052	1.8082
C2	3.0052		1.1970
N3	1.8082	1.1970