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	hartrees
Energy at 0K	-147.772845
Energy at 298.15K	-147.774967
HF Energy	-147.663516
Nuclear repulsion energy	58.890331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3578	3578	60.71
2	A₁	2268	2268	66.63
3	A₁	1704	1704	67.89
4	A₁	1098	1098	10.61
5	B₁	532	532	22.21
6	B₁	332	332	424.36
7	B₂	3690	3690	70.65
8	B₂	1192	1192	4.93
9	B₂	456	456	0.92

Atom	y (Å)	z (Å)
C1	0.000	0.218
N2	0.000	1.397
N3	0.000	-1.118
H4	0.870	-1.631
H5	-0.870	-1.631

	C1	N2	N3	H4	H5
C1		1.1796	1.3356	2.0433	2.0433
N2	1.1796		2.5152	3.1510	3.1510
N3	1.3356	2.5152		1.0100	1.0100
H4	2.0433	3.1510	1.0100		1.7394
H5	2.0433	3.1510	1.0100	1.7394

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.555		C1	N3	H5	120.555
N2	C1	N3	180.000		H4	N3	H5	118.890

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for NH2CN (cyanamide)

using model chemistry: B2PLYP=FULL/3-21G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)