CCCBDB listing of experimental data page 2

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Bond Type	Count
Li-C	1
C#N	1

Atom 1	Atom 2
Li1	C2
C2	N3

State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	x	y	z	total	Reference	comment	Point Group	dipole	quadrupole
1	1	¹Σ	C*V LiCN	False							C_∞v	1	1
1	2	¹A^'	C_s	False							C_s	2	3
1	3	¹Σ	C*V LiNC	True							C_∞v	1	1

State	Config	State description	Conf description	Exp. min.	Quadrupole (D Å)			Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	xx	yy	zz	Reference	comment	Point Group	dipole	quadrupole
1	1	¹Σ	C*V LiCN	False						C_∞v	1	1
1	2	¹A^'	C_s	False						C_s	2	3
1	3	¹Σ	C*V LiNC	True						C_∞v	1	1

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Experimental data for LiCN (lithium cyanide)