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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	-99.185111
Energy at 298.15K	-99.184304
HF Energy	-99.185111
Nuclear repulsion energy	27.511600

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2177	2141	21.34
2	Σ	668	657	93.38
3	Π	208	204	50.52
3	Π	208	204	50.52

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.054
C2	0.000	0.000	-0.160
N3	0.000	0.000	1.018

	Li1	C2	N3
Li1		1.8935	3.0717
C2	1.8935		1.1782
N3	3.0717	1.1782

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

using model chemistry: LSDA/3-21G

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	-99.162341
Energy at 298.15K
HF Energy	-99.162341
Nuclear repulsion energy	25.738287

	hartrees
Energy at 0K	-99.192523
Energy at 298.15K	-99.191490
HF Energy	-99.192523
Nuclear repulsion energy	28.303899

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2088	2053	131.10
2	Σ	782	769	121.12
3	Π	121	119	33.43
3	Π	121	119	33.43

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	180.000		Li1	N3	C2	0.000
C2	Li1	N3	0.000

Number	Element	Mulliken
1	Li	0.472
2	C	-0.058
3	N	-0.414

	x	y	z	Total
	0.000	0.000	-8.237	8.237
CHELPG
AIM
ESP

<r²>	25.972
(<r²>)^1/2	5.096