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	hartrees
Energy at 0K	-147.898524
Energy at 298.15K	-147.900788
HF Energy	-147.898524
Nuclear repulsion energy	59.307644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3591	3436	63.50
2	A₁	2359	2257	87.85
3	A₁	1683	1610	75.88
4	A₁	1135	1086	9.29
5	B₁	573	548	57.69
6	B₁	423	404	396.78
7	B₂	3701	3541	78.36
8	B₂	1183	1132	6.19
9	B₂	472	452	1.11

Atom	y (Å)	z (Å)
C1	0.000	0.217
N2	0.000	1.386
N3	0.000	-1.109
H4	0.869	-1.622
H5	-0.869	-1.622

	C1	N2	N3	H4	H5
C1		1.1688	1.3258	2.0343	2.0343
N2	1.1688		2.4946	3.1312	3.1312
N3	1.3258	2.4946		1.0092	1.0092
H4	2.0343	3.1312	1.0092		1.7373
H5	2.0343	3.1312	1.0092	1.7373

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.600		C1	N3	H5	120.600
N2	C1	N3	180.000		H4	N3	H5	118.799

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: B1B95/3-21G

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	0.590
2	N	-0.450
3	N	-0.853
4	H	0.357
5	H	0.357

	x	y	z	Total
	0.000	0.000	-4.646	4.646
CHELPG
AIM
ESP

<r²>	39.487
(<r²>)^1/2	6.284

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: B1B95/3-21G

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)