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	hartrees
Energy at 0K	-147.801184
Energy at 298.15K	-147.803439
HF Energy	-147.801184
Nuclear repulsion energy	59.235832

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3586	3442	63.89
2	A₁	2355	2261	86.87
3	A₁	1682	1615	76.38
4	A₁	1138	1093	8.73
5	B₁	574	551	52.57
6	B₁	416	399	402.27
7	B₂	3694	3546	79.86
8	B₂	1184	1137	6.22
9	B₂	473	454	1.16

Atom	y (Å)	z (Å)
C1	0.000	0.217
N2	0.000	1.388
N3	0.000	-1.109
H4	0.870	-1.624
H5	-0.870	-1.624

	C1	N2	N3	H4	H5
C1		1.1712	1.3260	2.0360	2.0360
N2	1.1712		2.4972	3.1351	3.1351
N3	1.3260	2.4972		1.0109	1.0109
H4	2.0360	3.1351	1.0109		1.7402
H5	2.0360	3.1351	1.0109	1.7402

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.606		C1	N3	H5	120.606
N2	C1	N3	180.000		H4	N3	H5	118.788

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: HSEh1PBE/3-21G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

	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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Number	Element	Mulliken
1	C	0.599
2	N	-0.457
3	N	-0.861
4	H	0.359
5	H	0.359

	x	y	z	Total
	0.000	0.000	-4.687	4.687
CHELPG
AIM
ESP

<r²>	39.580
(<r²>)^1/2	6.291

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: HSEh1PBE/3-21G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)