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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	-100.060297
Energy at 298.15K	-100.059340
HF Energy	-99.770576
Nuclear repulsion energy	27.384833

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2244	2124	11.95
2	Σ	627	594	117.63
3	Π	167	158	45.28
3	Π	167	158	45.28

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.092
C2	0.000	0.000	-0.150
N3	0.000	0.000	1.025

	Li1	C2	N3
Li1		1.9418	3.1169
C2	1.9418		1.1751
N3	3.1169	1.1751

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

using model chemistry: CCD/6-31G*

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	-100.066278
Energy at 298.15K	-100.065559
HF Energy	-99.778380
Nuclear repulsion energy	29.008518

	hartrees
Energy at 0K	-100.061735
Energy at 298.15K	-100.060308
HF Energy	-99.779142
Nuclear repulsion energy	28.102180

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		2.1739	1.8584
C2	2.1739		1.1872
N3	1.8584	1.1872

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	58.701		Li1	N3	C2	88.214
C2	Li1	N3	33.084

	Li1	C2	N3
Li1		2.9873	1.8016
C2	2.9873		1.1857
N3	1.8016	1.1857