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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	-100.099163
Energy at 298.15K	-100.098232
HF Energy	-99.806524
Nuclear repulsion energy	27.686405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2307	2157	6.91
2	Σ	624	584	129.18
3	Π	173	162	44.92
3	Π	173	162	44.92

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.078
C2	0.000	0.000	-0.145
N3	0.000	0.000	1.015

	Li1	C2	N3
Li1		1.9335	3.0931
C2	1.9335		1.1595
N3	3.0931	1.1595

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

using model chemistry: MP3/TZVP

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	-100.100355
Energy at 298.15K	-100.099632
HF Energy	-99.808006
Nuclear repulsion energy	29.384641

	hartrees
Energy at 0K	-100.101730
Energy at 298.15K	-100.100591
HF Energy	-99.815484
Nuclear repulsion energy	28.393365

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		2.1658	1.8530
C2	2.1658		1.1710
N3	1.8530	1.1710

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	58.790		Li1	N3	C2	88.493
C2	Li1	N3	32.717

	Li1	C2	N3
Li1		2.9660	1.7959
C2	2.9660		1.1701
N3	1.7959	1.1701