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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	-100.424840
Energy at 298.15K	-100.423923
HF Energy	-100.424840
Nuclear repulsion energy	27.806397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2234	2164	10.55
2	Σ	636	616	124.10
3	Π	175	170	33.92
3	Π	175	170	33.92

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.055
C2	0.000	0.000	-0.150
N3	0.000	0.000	1.009

	Li1	C2	N3
Li1		1.9050	3.0638
C2	1.9050		1.1588
N3	3.0638	1.1588

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

using model chemistry: B3LYP/cc-pVQZ

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	-100.428061
Energy at 298.15K	-100.427282
HF Energy	-100.428061
Nuclear repulsion energy	29.464762

	hartrees
Energy at 0K	-100.430046
Energy at 298.15K	-100.428982
HF Energy	-100.430046
Nuclear repulsion energy	28.559814

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2147	2080	168.53
2	Σ	724	702	157.29
3	Π	118	114	25.27
3	Π	118	114	25.27

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	0.354
2	C	-0.113
3	N	-0.241

	x	y	z	Total
	0.000	0.000	-9.086	9.086
CHELPG
AIM
ESP

<r²>	25.743
(<r²>)^1/2	5.074