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	hartrees
Energy at 0K
Energy at 298.15K	0.057710
HF Energy	0.057710
Nuclear repulsion energy	42.580975

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.231	0.000
N2	0.082	1.391	0.000
N3	0.034	-1.160	0.000
H4	-0.405	-1.502	0.824
H5	-0.405	-1.502	-0.824

	C1	N2	N3	H4	H5
C1		1.1634	1.3906	1.9610	1.9610
N2	1.1634		2.5511	3.0475	3.0475
N3	1.3906	2.5511		0.9944	0.9944
H4	1.9610	3.0475	0.9944		1.6476
H5	1.9610	3.0475	0.9944	1.6476

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	109.494		C1	N3	H5	109.494
N2	C1	N3	174.571		H4	N3	H5	111.879

	hartrees
Energy at 0K
Energy at 298.15K	0.067323
HF Energy	0.067323
Nuclear repulsion energy	42.610837

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: PM3

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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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3545	3453	17.63
2	A₁	2366	2304	241.26
3	A₁	1525	1486	0.53
4	A₁	1156	1126	16.72
5	B₁	464	452	0.02
6	B₁	987i	961i	491.52
7	B₂	3516	3424	10.34
8	B₂	1044	1017	12.06
9	B₂	423	412

Atom	y (Å)	z (Å)
C1	0.000	0.229
N2	0.000	1.396
N3	0.000	-1.133
H4	0.864	-1.607
H5	-0.864	-1.607

	C1	N2	N3	H4	H5
C1		1.1674	1.3622	2.0286	2.0286
N2	1.1674		2.5296	3.1246	3.1246
N3	1.3622	2.5296		0.9851	0.9851
H4	2.0286	3.1246	0.9851		1.7280
H5	2.0286	3.1246	0.9851	1.7280

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: PM3

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)