CCCBDB listing of experimental data page 2

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INChI	INChIKey	SMILES	IUPAC name
InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)	ZHNUHDYFZUAESO-UHFFFAOYSA-N	OC=N
InChI=1/CH3NO/c2-1-3/h1H,(H2,2,3)/f/h2-3H/b2-1+	ZHNUHDYFZUAESO-ZGLFGPHZNA-N	OC=N

Bond Type	Count
H-C	1
H-N	1
H-O	1
C=N	1
C-O	1

Atom 1	Atom 2
C1	O2
C1	N3
C1	H4
O2	H5
N3	H6

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	¹A^'	CS H all up	True							C_s	2	3
1	2	¹A^'	CS OH down	False							C_s	2	3
1	3	¹A^'	CS CH up	False							C_s	2	3

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	¹A^'	CS H all up	True						C_s	2	3
1	2	¹A^'	CS OH down	False						C_s	2	3
1	3	¹A^'	CS CH up	False						C_s	2	3

	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 HOCHNH (hydroxymethylimine)