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	hartrees
Energy at 0K	-147.919354
Energy at 298.15K	-147.921608
HF Energy	-147.919354
Nuclear repulsion energy	59.243282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3593	3411	64.93
2	A₁	2354	2235	87.21
3	A₁	1685	1600	76.52
4	A₁	1137	1079	8.84
5	B₁	573	544	52.30
6	B₁	416	395	404.68
7	B₂	3702	3515	81.20
8	B₂	1186	1126	6.24
9	B₂	472	449	1.14

Atom	y (Å)	z (Å)
C1	0.000	0.217
N2	0.000	1.388
N3	0.000	-1.110
H4	0.870	-1.624
H5	-0.870	-1.624

	C1	N2	N3	H4	H5
C1		1.1707	1.3265	2.0357	2.0357
N2	1.1707		2.4972	3.1344	3.1344
N3	1.3265	2.4972		1.0103	1.0103
H4	2.0357	3.1344	1.0103		1.7395
H5	2.0357	3.1344	1.0103	1.7395

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.587		C1	N3	H5	120.587
N2	C1	N3	180.000		H4	N3	H5	118.826

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: mPW1PW91/3-21G*

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	0.604
2	N	-0.461
3	N	-0.864
4	H	0.361
5	H	0.361

	x	y	z	Total
	0.000	0.000	-4.686	4.686
CHELPG
AIM
ESP

<r²>	39.569
(<r²>)^1/2	6.290

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: mPW1PW91/3-21G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)