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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	-100.263966
Energy at 298.15K	-100.263029
HF Energy	-99.816673
Nuclear repulsion energy	27.817299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2236	2236	8.39
2	Σ	629	629	128.64
3	Π	170	170	34.84
3	Π	170	170	34.84

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.049
C2	0.000	0.000	-0.152
N3	0.000	0.000	1.008

	Li1	C2	N3
Li1		1.8969	3.0569
C2	1.8969		1.1600
N3	3.0569	1.1600

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

using model chemistry: CCSD=FULL/aug-cc-pVQZ

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	-100.267743
Energy at 298.15K	-100.266999
HF Energy	-99.822669
Nuclear repulsion energy	29.534566

	hartrees
Energy at 0K	-100.269274
Energy at 298.15K
HF Energy	-99.827246
Nuclear repulsion energy	28.593804

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		2.1584	1.8304
C2	2.1584		1.1718
N3	1.8304	1.1718

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	57.988		Li1	N3	C2	89.135
C2	Li1	N3	32.877

	Li1	C2	N3
Li1		2.9235	1.7536
C2	2.9235		1.1698
N3	1.7536	1.1698