CCCBDB listing of experimental data page 2

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Bond Type	Count
C-C	6
H-C	11
C-N	1
H-N	2

Atom 1	Atom 2
C1	C2
C1	C6
C1	H8
C1	H9
C2	C3
C2	H10
C2	H11
C3	C4
C3	H12
C3	H13
C4	C5
C4	N7
C4	H14
C5	C6
C5	H15
C5	H16
C6	H17
C6	H18
N7	H19
N7	H20

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	C₁	True							C₁	3	5

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	C₁	True						C₁	3	5

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Atom 1	Atom 2
C1	C2
C1	C6
C1	H8
C1	H9
C2	C3
C2	H10
C2	H11
C3	C4
C3	H12
C3	H13
C4	C5
C4	N7
C4	H14
C5	C6
C5	H15
C5	H16
C6	H17
C6	H18
N7	H19
N7	H20

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Atom 1	Atom 2
C1	C2
C1	C6
C1	H8
C1	H9
C2	C3
C2	H10
C2	H11
C3	C4
C3	H12
C3	H13
C4	C5
C4	N7
C4	H14
C5	C6
C5	H15
C5	H16
C6	H17
C6	H18
N7	H19
N7	H20

Experimental data for C6H13N (cyclohexanamine)

Experimental data for C₆H₁₃N (cyclohexanamine)

Atom 1	Atom 2
C1	C2
C1	C6
C1	H8
C1	H9
C2	C3
C2	H10
C2	H11
C3	C4
C3	H12
C3	H13
C4	C5
C4	N7
C4	H14
C5	C6
C5	H15
C5	H16
C6	H17
C6	H18
N7	H19
N7	H20