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	hartrees
Energy at 0K	-148.682864
Energy at 298.15K
HF Energy	-148.682864
Nuclear repulsion energy	59.741792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3643	3504	68.56
2	A₁	2378	2287	151.99
3	A₁	1614	1553	48.46
4	A₁	1144	1100	13.69
5	B₁	539	518	0.26
6	B₁	402i	387i	234.31
7	B₂	3760	3616	100.15
8	B₂	1136	1092	1.70
9	B₂	416	400	0.02

Atom	y (Å)	z (Å)
C1	0.000	0.219
N2	0.000	1.375
N3	0.000	-1.103
H4	0.864	-1.610
H5	-0.864	-1.610

	C1	N2	N3	H4	H5
C1		1.1551	1.3221	2.0232	2.0232
N2	1.1551		2.4772	3.1071	3.1071
N3	1.3221	2.4772		1.0020	1.0020
H4	2.0232	3.1071	1.0020		1.7283
H5	2.0232	3.1071	1.0020	1.7283

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.415		C1	N3	H5	120.415
N2	C1	N3	180.000		H4	N3	H5	119.171

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: HSEh1PBE/aug-cc-pVTZ

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	0.047
2	N	-0.310
3	N	-0.012
4	H	0.137
5	H	0.137

	x	y	z	Total
	0.000	0.000	-4.850	4.850
CHELPG
AIM
ESP

<r²>	39.508
(<r²>)^1/2	6.286

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)