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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	-99.012911
Energy at 298.15K	-99.011956
HF Energy	-99.012911
Nuclear repulsion energy	27.300198

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2257	1993	172.89
2	Σ	728	643	79.23
3	Π	178	157	43.48
3	Π	178	157	43.48

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.027
C2	0.000	0.000	-0.179
N3	0.000	0.000	1.022

	Li1	C2	N3
Li1		1.8480	3.0492
C2	1.8480		1.2013
N3	3.0492	1.2013

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

using model chemistry: B1B95/STO-3G

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	-99.021039
Energy at 298.15K	-99.020521
HF Energy	-99.021039
Nuclear repulsion energy	29.483652

	hartrees
Energy at 0K	-99.013456
Energy at 298.15K	-99.012262
HF Energy	-99.013456
Nuclear repulsion energy	28.124089

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	0.241
2	C	-0.019
3	N	-0.222

	x	y	z	Total
	0.000	0.000	-6.828	6.828
CHELPG
AIM
ESP

<r²>	25.296
(<r²>)^1/2	5.029