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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	-100.279437
Energy at 298.15K	-100.278380
HF Energy	-100.179287
Nuclear repulsion energy	27.334224

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2158	2069	18.71
2	Σ	617	592	111.51
3	Π	135	130	46.95
3	Π	135	130	46.95

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.087
C2	0.000	0.000	-0.154
N3	0.000	0.000	1.026

	Li1	C2	N3
Li1		1.9338	3.1136
C2	1.9338		1.1797
N3	3.1136	1.1797

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

using model chemistry: B2PLYP=FULL/cc-pVDZ

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	-100.285635
Energy at 298.15K	-100.284844
HF Energy	-100.187489
Nuclear repulsion energy	28.900705

	hartrees
Energy at 0K	-100.284738
Energy at 298.15K	-100.283431
HF Energy	-100.188575
Nuclear repulsion energy	28.050128

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		2.1788	1.8529
C2	2.1788		1.1904
N3	1.8529	1.1904

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	58.235		Li1	N3	C2	88.658
C2	Li1	N3	33.107

	Li1	C2	N3
Li1		2.9829	1.7914
C2	2.9829		1.1915
N3	1.7914	1.1915