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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	-100.270050
Energy at 298.15K	-100.269099
HF Energy	-100.270050
Nuclear repulsion energy	27.562679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2157	2142	15.98
2	Σ	628	624	113.51
3	Π	165	164	37.63
3	Π	165	164	37.65

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.063
C2	0.000	0.000	-0.155
N3	0.000	0.000	1.017

	Li1	C2	N3
Li1		1.9085	3.0805
C2	1.9085		1.1720
N3	3.0805	1.1720

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

using model chemistry: PBEPBE/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	-100.273228
Energy at 298.15K	-100.272498
HF Energy	-100.273228
Nuclear repulsion energy	29.286777

	hartrees
Energy at 0K	-100.273097
Energy at 298.15K	-100.271977
HF Energy	-100.273097
Nuclear repulsion energy	28.300401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2076	2062	149.82
2	Σ	711	707	142.93
3	Π	103	102	23.91
3	Π	103	102	23.91

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	0.341
2	C	-0.210
3	N	-0.131

	x	y	z	Total
	0.000	0.000	-8.806	8.806
CHELPG
AIM
ESP

<r²>	25.962
(<r²>)^1/2	5.095