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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	-100.195126
Energy at 298.15K	-100.190393
HF Energy	-99.772498
Nuclear repulsion energy	27.852012

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2471	2328	1.83
2	Σ	636	599	132.32
3	Π	180	170	41.41
3	Π	180	170	41.41

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.087
C2	0.000	0.000	-0.159
N3	0.000	0.000	1.031

	Li1	C2	N3
Li1		1.9286	3.1180
C2	1.9286		1.1894
N3	3.1180	1.1894

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

using model chemistry: G2

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	-100.198353
Energy at 298.15K	-100.197570
HF Energy	-99.780582
Nuclear repulsion energy	29.159500

	hartrees
Energy at 0K	-100.199038
Energy at 298.15K	-100.197861
HF Energy	-99.780339
Nuclear repulsion energy	28.555611

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		2.1602	1.8605
C2	2.1602		1.1969
N3	1.8605	1.1969

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	56.927		Li1	N3	C2	91.304
C2	Li1	N3	31.769

	Li1	C2	N3
Li1		2.9962	1.8004
C2	2.9962		1.1958
N3	1.8004	1.1958