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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	-99.817973
Energy at 298.15K	-99.817092
HF Energy	-99.817973
Nuclear repulsion energy	28.076326

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2437	2214	0.77
2	Σ	636	578	139.42
3	Π	187	170	31.65
3	Π	187	170	31.65

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.066
C2	0.000	0.000	-0.136
N3	0.000	0.000	1.002

	Li1	C2	N3
Li1		1.9301	3.0687
C2	1.9301		1.1386
N3	3.0687	1.1386

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

using model chemistry: HF/aug-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	-99.827273
Energy at 298.15K
HF Energy	-99.827273
Nuclear repulsion energy	29.077508

	hartrees
Energy at 0K	-99.827913
Energy at 298.15K	-99.826878
HF Energy	-99.827913
Nuclear repulsion energy	28.860497

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2322	2109	241.28
2	Σ	739	671	176.57
3	Π	124	113	30.61
3	Π	124	113	30.61

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	0.541
2	C	-0.000
3	N	-0.541

	x	y	z	Total
	0.000	0.000	-9.570	9.570
CHELPG
AIM
ESP

<r²>	25.610
(<r²>)^1/2	5.061