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	hartrees
Energy at 0K	-148.617578
Energy at 298.15K
HF Energy	-148.617578
Nuclear repulsion energy	58.796023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3520	3500	53.82
2	A₁	2286	2273	104.39
3	A₁	1520	1511	40.14
4	A₁	1114	1107	8.40
5	B₁	504	501	0.26
6	B₁	473i	471i	237.63
7	B₂	3643	3622	86.49
8	B₂	1079	1073	1.64
9	B₂	388	385	0.77

Atom	y (Å)	z (Å)
C1	0.000	0.217
N2	0.000	1.399
N3	0.000	-1.118
H4	0.877	-1.634
H5	-0.877	-1.634

	C1	N2	N3	H4	H5
C1		1.1818	1.3344	2.0480	2.0480
N2	1.1818		2.5162	3.1568	3.1568
N3	1.3344	2.5162		1.0177	1.0177
H4	2.0480	3.1568	1.0177		1.7539
H5	2.0480	3.1568	1.0177	1.7539

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.485		C1	N3	H5	120.485
N2	C1	N3	180.000		H4	N3	H5	119.029

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	-0.011
2	N	-0.151
3	N	-0.111
4	H	0.136
5	H	0.136

	x	y	z	Total
	0.000	0.000	-4.698	4.698
CHELPG
AIM
ESP

<r²>	39.971
(<r²>)^1/2	6.322

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)