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	hartrees
Energy at 0K	-148.634326
Energy at 298.15K
HF Energy	-148.634326
Nuclear repulsion energy	59.384840

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3642	3502	68.82
2	A₁	2380	2289	151.77
3	A₁	1607	1545	46.61
4	A₁	1146	1102	12.28
5	B₁	530	509	0.06
6	B₁	393i	378i	236.61
7	B₂	3769	3625	98.00
8	B₂	1129	1085	1.42
9	B₂	407	391	0.06

Atom	y (Å)	z (Å)
C1	0.000	0.218
N2	0.000	1.384
N3	0.000	-1.109
H4	0.868	-1.618
H5	-0.868	-1.618

	C1	N2	N3	H4	H5
C1		1.1653	1.3273	2.0310	2.0310
N2	1.1653		2.4926	3.1245	3.1245
N3	1.3273	2.4926		1.0063	1.0063
H4	2.0310	3.1245	1.0063		1.7363
H5	2.0310	3.1245	1.0063	1.7363

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.374		C1	N3	H5	120.374
N2	C1	N3	180.000		H4	N3	H5	119.253

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: PBE1PBE/aug-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	0.186
2	N	-0.281
3	N	0.106
4	H	-0.006
5	H	-0.006

	x	y	z	Total
	0.000	0.000	-4.855	4.855
CHELPG
AIM
ESP

<r²>	39.878
(<r²>)^1/2	6.315

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)