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	hartrees
Energy at 0K	-26.580075
Energy at 298.15K	-26.582181
HF Energy	-26.580075
Nuclear repulsion energy	31.042867

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3615	3501	52.14
2	A₁	2244	2173	122.34
3	A₁	1637	1585	76.31
4	A₁	1087	1053	11.34
5	B₁	490	475	10.90
6	B₁	421	408	455.20
7	B₂	3754	3636	65.47
8	B₂	1131	1096	5.08
9	B₂	386	374	2.22

Atom	y (Å)	z (Å)
C1	0.000	0.221
N2	0.000	1.418
N3	0.000	-1.137
H4	0.876	-1.649
H5	-0.876	-1.649

	C1	N2	N3	H4	H5
C1		1.1970	1.3576	2.0649	2.0649
N2	1.1970		2.5547	3.1896	3.1896
N3	1.3576	2.5547		1.0146	1.0146
H4	2.0649	3.1896	1.0146		1.7513
H5	2.0649	3.1896	1.0146	1.7513

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.336		C1	N3	H5	120.336
N2	C1	N3	180.000		H4	N3	H5	119.328

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: B3LYP/CEP-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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Number	Element	Mulliken
1	C	-0.605
2	N	0.283
3	N	-0.363
4	H	0.342
5	H	0.342

	x	y	z	Total
	0.000	0.000	-5.017	5.017
CHELPG
AIM
ESP

<r²>	34.481
(<r²>)^1/2	5.872

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: B3LYP/CEP-31G

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)