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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	-100.222077
Energy at 298.15K	-100.221125
HF Energy	-99.806930
Nuclear repulsion energy	27.446781

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2068	1991
2	Σ	635	611
3	Π	164	158
3	Π	164	158

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.068
C2	0.000	0.000	-0.157
N3	0.000	0.000	1.021

	Li1	C2	N3
Li1		1.9109	3.0887
C2	1.9109		1.1778
N3	3.0887	1.1778

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

using model chemistry: MP4=FULL/cc-pVTZ

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	-100.225060
Energy at 298.15K	-100.224337
HF Energy	-99.813441
Nuclear repulsion energy	29.194539

	hartrees
Energy at 0K	-100.224317
Energy at 298.15K	-100.223144
HF Energy	-99.818242
Nuclear repulsion energy	28.214584

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		2.0961	1.8618
C2	2.0961		1.1899
N3	1.8618	1.1899

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	61.984		Li1	N3	C2	83.670
C2	Li1	N3	34.347

	Li1	C2	N3
Li1		2.9576	1.7704
C2	2.9576		1.1872
N3	1.7704	1.1872