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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	-100.339332
Energy at 298.15K	-100.338344
HF Energy	-100.339332
Nuclear repulsion energy	27.716470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2268	2165	11.66
2	Σ	634	605	109.81
3	Π	154	147	36.75
3	Π	154	147	36.75

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.057
C2	0.000	0.000	-0.152
N3	0.000	0.000	1.012

	Li1	C2	N3
Li1		1.9052	3.0691
C2	1.9052		1.1639
N3	3.0691	1.1639

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-100.346456
Energy at 298.15K	-100.345722
HF Energy	-100.346456
Nuclear repulsion energy	29.330400

	hartrees
Energy at 0K	-100.345354
Energy at 298.15K	-100.344245
HF Energy	-100.345354
Nuclear repulsion energy	28.448996

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	0.208
2	C	0.138
3	N	-0.346

	x	y	z	Total
	0.000	0.000	-8.804	8.804
CHELPG
AIM
ESP

<r²>	25.528
(<r²>)^1/2	5.052