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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	-100.244428
Energy at 298.15K	-100.243471
HF Energy	-100.244428
Nuclear repulsion energy	27.557429

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2274	2170	10.42
2	Σ	636	607	115.63
3	Π	165	157	43.70
3	Π	165	157	43.70

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.075
C2	0.000	0.000	-0.150
N3	0.000	0.000	1.018

	Li1	C2	N3
Li1		1.9251	3.0938
C2	1.9251		1.1687
N3	3.0938	1.1687

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

using model chemistry: HSEh1PBE/6-31G**

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	-100.250046
Energy at 298.15K	-100.249332
HF Energy	-100.250046
Nuclear repulsion energy	29.195403

	hartrees
Energy at 0K	-100.246268
Energy at 298.15K
HF Energy	-100.246268
Nuclear repulsion energy	28.250530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2177	2077	165.85
2	Σ	729	696	144.48
3	Π	33i	31i	33.87
3	Π	33i	31i	33.87

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	0.484
2	C	-0.048
3	N	-0.435

	x	y	z	Total
	0.000	0.000	-8.851	8.851
CHELPG
AIM
ESP

<r²>	25.850
(<r²>)^1/2	5.084