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	hartrees
Energy at 0K	-148.677757
Energy at 298.15K
HF Energy	-148.677757
Nuclear repulsion energy	59.716317

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3646	3500	74.55
2	A₁	2391	2296	144.37
3	A₁	1622	1557	60.51
4	A₁	1149	1103	12.77
5	B₁	543	521	0.87
6	B₁	348i	334i	300.44
7	B₂	3762	3612	105.44
8	B₂	1143	1098	3.87
9	B₂	421	404	0.22

Atom	y (Å)	z (Å)
C1	0.000	0.219
N2	0.000	1.375
N3	0.000	-1.102
H4	0.865	-1.612
H5	-0.865	-1.612

	C1	N2	N3	H4	H5
C1		1.1561	1.3215	2.0245	2.0245
N2	1.1561		2.4776	3.1093	3.1093
N3	1.3215	2.4776		1.0034	1.0034
H4	2.0245	3.1093	1.0034		1.7295
H5	2.0245	3.1093	1.0034	1.7295

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.483		C1	N3	H5	120.483
N2	C1	N3	180.000		H4	N3	H5	119.035

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: HSEh1PBE/TZVP

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	0.066
2	N	-0.187
3	N	-0.444
4	H	0.283
5	H	0.283

	x	y	z	Total
	0.000	0.000	-4.879	4.879
CHELPG
AIM
ESP

<r²>	39.471
(<r²>)^1/2	6.283

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: HSEh1PBE/TZVP

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)