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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	-99.922228
Energy at 298.15K	-99.921376
HF Energy	-99.726723
Nuclear repulsion energy	27.168598

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2194	2057	6.59
2	Σ	631	592	116.64
3	Π	200	187	47.90
3	Π	200	187	47.90

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.100
C2	0.000	0.000	-0.155
N3	0.000	0.000	1.032

	Li1	C2	N3
Li1		1.9449	3.1319
C2	1.9449		1.1871
N3	3.1319	1.1871

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

using model chemistry: CISD/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	-99.850200
Energy at 298.15K
HF Energy	-99.637437
Nuclear repulsion energy	23.714249

	hartrees
Energy at 0K	-99.925862
Energy at 298.15K	-99.924924
HF Energy	-99.739311
Nuclear repulsion energy	27.905211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2113	1982	141.51
2	Σ	732	686	151.44
3	Π	156	146	46.68
3	Π	156	146	46.68

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		2.2304	1.8643
C2	2.2304		1.1976
N3	1.8643	1.1976

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	56.696		Li1	N3	C2	90.831
C2	Li1	N3	32.473

	Li1	C2	N3
Li1		2.9959	1.7973
C2	2.9959		1.1986
N3	1.7973	1.1986