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	hartrees
Energy at 0K	-148.651878
Energy at 298.15K
HF Energy	-148.498255
Nuclear repulsion energy	59.017729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3635	3485	70.39
2	A₁	2315	2219	101.94
3	A₁	1591	1525	42.74
4	A₁	1124	1077	10.78
5	B₁	510	488	0.00
6	B₁	515i	493i	261.17
7	B₂	3768	3612	99.61
8	B₂	1126	1080	1.77
9	B₂	395	378	0.25

Atom	y (Å)	z (Å)
C1	0.000	0.218
N2	0.000	1.393
N3	0.000	-1.116
H4	0.871	-1.625
H5	-0.871	-1.625

	C1	N2	N3	H4	H5
C1		1.1753	1.3345	2.0386	2.0386
N2	1.1753		2.5097	3.1415	3.1415
N3	1.3345	2.5097		1.0089	1.0089
H4	2.0386	3.1415	1.0089		1.7427
H5	2.0386	3.1415	1.0089	1.7427

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.267		C1	N3	H5	120.267
N2	C1	N3	180.000		H4	N3	H5	119.466

All results from a given calculation for NH₂CN (cyanamide)

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

using model chemistry: B2PLYP=FULL/cc-pVDZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)