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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	-99.811819
Energy at 298.15K	-99.810943
HF Energy	-99.811819
Nuclear repulsion energy	28.081998

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2443	2443	2.30
2	Σ	638	638	134.72
3	Π	187	187	33.79
3	Π	187	187	33.79

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.065
C2	0.000	0.000	-0.137
N3	0.000	0.000	1.002

	Li1	C2	N3
Li1		1.9283	3.0670
C2	1.9283		1.1387
N3	3.0670	1.1387

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

using model chemistry: ROHF/cc-pCVTZ

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	-99.820085
Energy at 298.15K
HF Energy	-99.820085
Nuclear repulsion energy	29.242150

	hartrees
Energy at 0K	-99.821948
Energy at 298.15K	-99.820906
HF Energy	-99.821948
Nuclear repulsion energy	28.854891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2322	2322	235.65
2	Σ	740	740	171.13
3	Π	121	121	29.53
3	Π	121	121	29.53

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	0.541
2	C	-0.270
3	N	-0.271

	x	y	z	Total
	0.000	0.000	-9.454	9.454
CHELPG
AIM
ESP

<r²>	25.522
(<r²>)^1/2	5.052