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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	-100.152198
Energy at 298.15K	-100.151258
HF Energy	-99.809062
Nuclear repulsion energy	27.635545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2237	2089	11.03
2	Σ	627	586	124.78
3	Π	169	158	38.60
3	Π	169	158	38.60

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.075
C2	0.000	0.000	-0.148
N3	0.000	0.000	1.016

	Li1	C2	N3
Li1		1.9267	3.0905
C2	1.9267		1.1639
N3	3.0905	1.1639

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

using model chemistry: CCD/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	-100.156437
Energy at 298.15K	-100.155665
HF Energy	-99.815793
Nuclear repulsion energy	29.283895

	hartrees
Energy at 0K	-100.156724
Energy at 298.15K	-100.155568
HF Energy	-99.819693
Nuclear repulsion energy	28.401475

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		2.1709	1.8447
C2	2.1709		1.1759
N3	1.8447	1.1759

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	58.171		Li1	N3	C2	89.037
C2	Li1	N3	32.792

	Li1	C2	N3
Li1		2.9527	1.7784
C2	2.9527		1.1743
N3	1.7784	1.1743