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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	-99.682374
Energy at 298.15K	-99.681552
HF Energy	-99.607199
Nuclear repulsion energy	27.327821

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2118	2118	25.60
2	Σ	666	666	99.86
3	Π	204	204	49.93
3	Π	204	204	49.93

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.075
C2	0.000	0.000	-0.159
N3	0.000	0.000	1.025

	Li1	C2	N3
Li1		1.9165	3.1004
C2	1.9165		1.1839
N3	3.1004	1.1839

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

using model chemistry: B2PLYP/3-21G*

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	-99.690269
Energy at 298.15K
HF Energy	-99.620056
Nuclear repulsion energy	28.234659

	hartrees
Energy at 0K	-99.690398
Energy at 298.15K	-99.689368
HF Energy	-99.620114
Nuclear repulsion energy	28.150630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2053	2053	123.27
2	Σ	778	778	131.89
3	Π	123	123	35.07
3	Π	123	123	35.07

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	0.503
2	C	-0.070
3	N	-0.433

	x	y	z	Total
	0.000	0.000	-8.486	8.486
CHELPG
AIM
ESP

<r²>	26.258
(<r²>)^1/2	5.124