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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	-100.365564
Energy at 298.15K	-100.364641
HF Energy	-100.365564
Nuclear repulsion energy	27.814954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2264	2167	9.68
2	Σ	639	611	123.53
3	Π	173	165	36.75
3	Π	173	165	36.75

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.057
C2	0.000	0.000	-0.149
N3	0.000	0.000	1.009

	Li1	C2	N3
Li1		1.9087	3.0662
C2	1.9087		1.1576
N3	3.0662	1.1576

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

using model chemistry: B1B95/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	-100.370161
Energy at 298.15K	-100.369412
HF Energy	-100.370161
Nuclear repulsion energy	29.500955

	hartrees
Energy at 0K	-100.370575
Energy at 298.15K	-100.369471
HF Energy	-100.370575
Nuclear repulsion energy	28.553629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2172	2079	170.99
2	Σ	725	694	157.37
3	Π	106	101	25.53
3	Π	106	101	25.53

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	0.403
2	C	-0.269
3	N	-0.134

	x	y	z	Total
	0.000	0.000	-9.031	9.031
CHELPG
AIM
ESP

<r²>	25.604
(<r²>)^1/2	5.060