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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	-100.098077
Energy at 298.15K	-100.097123
HF Energy	-99.797768
Nuclear repulsion energy	27.562569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2225	2125	14.00
2	Σ	632	603	120.98
3	Π	164	157	45.74
3	Π	164	157	45.74

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.074
C2	0.000	0.000	-0.151
N3	0.000	0.000	1.018

	Li1	C2	N3
Li1		1.9237	3.0924
C2	1.9237		1.1687
N3	3.0924	1.1687

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

using model chemistry: CCD/6-311G**

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	-100.103444
Energy at 298.15K	-100.102711
HF Energy	-99.804452
Nuclear repulsion energy	29.247024

	hartrees
Energy at 0K	-100.101891
Energy at 298.15K	-100.100696
HF Energy	-99.808535
Nuclear repulsion energy	28.317253

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		2.1663	1.8427
C2	2.1663		1.1807
N3	1.8427	1.1807

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	58.257		Li1	N3	C2	88.728
C2	Li1	N3	33.015

	Li1	C2	N3
Li1		2.9585	1.7796
C2	2.9585		1.1789
N3	1.7796	1.1789