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	hartrees
Energy at 0K	-148.647794
Energy at 298.15K
HF Energy	-148.491467
Nuclear repulsion energy	59.144665

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3678	3678	72.86
2	A₁	2327	2327	100.32
3	A₁	1644	1644	53.89
4	A₁	1129	1129	11.05
5	B₁	511	511	0.65
6	B₁	450i	450i	325.63
7	B₂	3806	3806	94.11
8	B₂	1144	1144	4.30
9	B₂	404	404	0.05

Atom	y (Å)	z (Å)
C1	0.000	0.218
N2	0.000	1.391
N3	0.000	-1.115
H4	0.866	-1.622
H5	-0.866	-1.622

	C1	N2	N3	H4	H5
C1		1.1732	1.3327	2.0335	2.0335
N2	1.1732		2.5059	3.1352	3.1352
N3	1.3327	2.5059		1.0033	1.0033
H4	2.0335	3.1352	1.0033		1.7310
H5	2.0335	3.1352	1.0033	1.7310

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.384		C1	N3	H5	120.384
N2	C1	N3	180.000		H4	N3	H5	119.233

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: B2PLYP=FULL/6-31G**

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/6-31G**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)