CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference	Comment
Hfg(298.15K)	134.00		kJ mol^-1	webbook	derived from Crystal and sublimation enthalpies
Hfg(0K)			kJ mol^-1	webbook	derived from Crystal and sublimation enthalpies

Mode Number	Symmetry	Frequency			Intensity			Comment	Description
Mode Number	Symmetry	Fundamental(cm^-1)	Harmonic(cm^-1)	Reference	(km mol^-1)	unc.	Reference	Comment	Description
1	A'	3420		1986Bir/Win:382				NH2 s-str	NH₂ s-str
2	A'	2270		1986Bir/Win:382				C#N str	C#N stretch
3	A'	1595		1986Bir/Win:382				NH2 scissors	NH₂ scissors
4	A'	1055		1986Bir/Win:382				C-N str	CN stretch
5	A'	408		1986Bir/Win:382				NH2 wag 0- 49, 1+ 413.6, 1- 714.1	NH₂ wag
6	A'	487		1982Dao/Pou:103				NCN bend	NCN bend
7	A"	3480		1986Bir/Win:382				NH2 a-str	NH₂ a-str
8	A"							NH2 rock	NH₂ rock
9	A"	435		1986Bir/Win:382				NCN bend	NCN bend

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rNH	1.006	0.000	3	4			2011Kra/Kis:144
aHNH	112.74	0.17	4	3	5		2011Kra/Kis:144
rCN	1.159	0.000	1	2			2011Kra/Kis:144
rCN	1.347	0.000	1	3			2011Kra/Kis:144
aCNC	178.22	0.17	2	1	3		2011Kra/Kis:144

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.2207	0.0000
N2	-0.0846	1.3770	0.0000
N3	0.1400	-1.1190	0.0000
H4	-0.1938	-1.5650	0.8375
H5	-0.1938	-1.5650	-0.8375

	C1	N2	N3	H4	H5
C1		1.1594	1.3470	1.9819	1.9819
N2	1.1594		2.5061	3.0609	3.0609
N3	1.3470	2.5061		1.0059	1.0059
H4	1.9819	3.0609	1.0059		1.6751
H5	1.9819	3.0609	1.0059	1.6751

	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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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^'	C_s	True	4.320			4.320	1974Hel/Hel(II/6)	μ_a = 4.32 ± 0.08 D	C_s	2	3
1	2	¹A₁	C_2v	False							C_2v	1	2

Vibrational Quantum numbers	Dip x	Dip y	Dip z	Dip total	Squib	Comment
0				4.320	1974Hel/Hel(II/6)	± 0.08 D
v inv = 1				4.270	1974Hel/Hel(II/6)	± 0.08 D

squib	reference	DOI
1974Hel/Hel(II/6)	Hellwege, KH and AM Hellwege (eds.). Landolt-Bornstein: Group II: Volume 6 Molecular Constants from Microwave, Molecular Beam, and Electron Spin Resonance Spectroscopy Springer-Verlag. Berlin. 1974.	10.1007/b19951
1982Dao/Pou:103	A Daoudi, C Pouchan, H Sauvaitre "VIBRATIONAL ANALYSIS OF TAUTOMERIC MOLECULES OF CYANAMIDE AND OF CARBODIIMIDE FROM A CALCULATION OF MOLECULAR WAVE-FUNCTIONS" J. Mol. Struct. Theochem 6(1-2) 103-113, 1982	10.1016/0166-1280(82)80157-7
1986Bir/Win:382	M BIrk, M Winnewisser "The Rotation-Vibration Spectrum of Gaseous Cyanamide (H2NCN)" Chem. Phys. Lett. 123(5), 382-385, 1986	10.1016/0009-2614(86)80026-4
2011Kra/Kis:144	A Krasnicki, Z Kisiel, W Jabs, BP Winnewisser, M Winnewisser "Analysis of the mm- and submm-wave rotational spectra of isotopic cyanamide: New isotopologues and molecular geometry" J. Mol. Spect. 267 (2011) 144-149	10.1016/j.jms.2011.03.005
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	113.985		C1	N3	H5	113.985
N2	C1	N3	178.220		H4	N3	H5	112.740

Bond Type	Count
C#N	1
C-N	1
H-N	2

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Experimental data for NH2CN (cyanamide)

Experimental data for NH₂CN (cyanamide)