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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	-100.057158
Energy at 298.15K	-100.056209
HF Energy	-99.771176
Nuclear repulsion energy	27.472065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2310	2168	8.36
2	Σ	630	591	120.43
3	Π	169	159	44.68
3	Π	169	159	44.68

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.089
C2	0.000	0.000	-0.148
N3	0.000	0.000	1.022

	Li1	C2	N3
Li1		1.9411	3.1113
C2	1.9411		1.1702
N3	3.1113	1.1702

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

using model chemistry: MP3/6-31G*

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	-100.063513
Energy at 298.15K	-100.062792
HF Energy	-99.778901
Nuclear repulsion energy	29.066518

	hartrees
Energy at 0K	-100.059101
Energy at 298.15K	-100.057675
HF Energy	-99.779493
Nuclear repulsion energy	28.174616

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		2.1754	1.8579
C2	2.1754		1.1835
N3	1.8579	1.1835

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	58.622		Li1	N3	C2	88.433
C2	Li1	N3	32.946

	Li1	C2	N3
Li1		2.9813	1.7993
C2	2.9813		1.1820
N3	1.7993	1.1820