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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	-100.126004
Energy at 298.15K	-100.125043
HF Energy	-99.803182
Nuclear repulsion energy	27.279005

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2050	1974
2	Σ	615	592
3	Π	165	159
3	Π	165	159

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.090
C2	0.000	0.000	-0.154
N3	0.000	0.000	1.028

	Li1	C2	N3
Li1		1.9363	3.1184
C2	1.9363		1.1821
N3	3.1184	1.1821

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

using model chemistry: MP4/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	-100.126689
Energy at 298.15K	-100.125978
HF Energy	-99.804909
Nuclear repulsion energy	29.014007

	hartrees
Energy at 0K	-100.127232
Energy at 298.15K	-100.126053
HF Energy	-99.812934
Nuclear repulsion energy	27.993014

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		2.1058	1.8972
C2	2.1058		1.1929
N3	1.8972	1.1929

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	63.295		Li1	N3	C2	82.532
C2	Li1	N3	34.173

	Li1	C2	N3
Li1		2.9951	1.8037
C2	2.9951		1.1913
N3	1.8037	1.1913