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	hartrees
Energy at 0K	-148.649760
Energy at 298.15K
HF Energy	-148.498228
Nuclear repulsion energy	59.006095

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3634	3480	70.31
2	A₁	2314	2216	101.79
3	A₁	1591	1524	42.68
4	A₁	1123	1076	10.80
5	B₁	509	488	0.00
6	B₁	516i	494i	261.12
7	B₂	3767	3608	99.54
8	B₂	1126	1078	1.76
9	B₂	394	378	0.25

Atom	y (Å)	z (Å)
C1	0.000	0.218
N2	0.000	1.394
N3	0.000	-1.117
H4	0.872	-1.625
H5	-0.872	-1.625

	C1	N2	N3	H4	H5
C1		1.1755	1.3348	2.0390	2.0390
N2	1.1755		2.5103	3.1421	3.1421
N3	1.3348	2.5103		1.0090	1.0090
H4	2.0390	3.1421	1.0090		1.7431
H5	2.0390	3.1421	1.0090	1.7431

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.263		C1	N3	H5	120.263
N2	C1	N3	180.000		H4	N3	H5	119.474

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	-0.001
2	N	-0.142
3	N	-0.144
4	H	0.143
5	H	0.143

	x	y	z	Total
	0.000	0.000	-4.659	4.659
CHELPG
AIM
ESP

<r²>	39.894
(<r²>)^1/2	6.316

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)