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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	-100.079594
Energy at 298.15K	-100.078651
HF Energy	-99.798365
Nuclear repulsion energy	27.655087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2271	2101	9.55
2	Σ	635	588	124.14
3	Π	169	156	44.62
3	Π	169	156	44.62

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.072
C2	0.000	0.000	-0.148
N3	0.000	0.000	1.015

	Li1	C2	N3
Li1		1.9231	3.0866
C2	1.9231		1.1635
N3	3.0866	1.1635

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

using model chemistry: CISD/6-311G*

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	-100.085208
Energy at 298.15K	-100.084452
HF Energy	-99.805139
Nuclear repulsion energy	29.288460

	hartrees
Energy at 0K	-100.084688
Energy at 298.15K	-100.083525
HF Energy	-99.808864
Nuclear repulsion energy	28.393636

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		2.1714	1.8406
C2	2.1714		1.1766
N3	1.8406	1.1766

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	57.953		Li1	N3	C2	89.240
C2	Li1	N3	32.807

	Li1	C2	N3
Li1		2.9514	1.7760
C2	2.9514		1.1754
N3	1.7760	1.1754