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	hartrees
Energy at 0K	-147.787120
Energy at 298.15K	-147.789279
HF Energy	-147.787120
Nuclear repulsion energy	58.625480

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3466	3304	47.33
2	A₁	2245	2140	69.75
3	A₁	1628	1552	65.56
4	A₁	1097	1046	7.81
5	B₁	550	524	18.60
6	B₁	358	341	398.29
7	B₂	3569	3403	61.11
8	B₂	1141	1088	4.94
9	B₂	461	439	1.97

Atom	y (Å)	z (Å)
C1	0.000	0.216
N2	0.000	1.403
N3	0.000	-1.120
H4	0.878	-1.640
H5	-0.878	-1.640

	C1	N2	N3	H4	H5
C1		1.1875	1.3356	2.0533	2.0533
N2	1.1875		2.5231	3.1677	3.1677
N3	1.3356	2.5231		1.0207	1.0207
H4	2.0533	3.1677	1.0207		1.7560
H5	2.0533	3.1677	1.0207	1.7560

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.661		C1	N3	H5	120.661
N2	C1	N3	180.000		H4	N3	H5	118.679

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: PBEPBE/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	0.562
2	N	-0.444
3	N	-0.802
4	H	0.342
5	H	0.342

	x	y	z	Total
	0.000	0.000	-4.645	4.645
CHELPG
AIM
ESP

<r²>	40.123
(<r²>)^1/2	6.334

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: PBEPBE/3-21G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)