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	hartrees
Energy at 0K	-148.421461
Energy at 298.15K
HF Energy	-147.931178
Nuclear repulsion energy	58.870501

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3656	3656	67.59
2	A₁	2330	2330	118.74
3	A₁	1639	1639	39.58
4	A₁	1112	1112	16.85
5	B₁	506	506	0.02
6	B₁	494i	494i	246.19
7	B₂	3788	3788	88.97
8	B₂	1142	1142	0.84
9	B₂	390	390	0.01

Atom	y (Å)	z (Å)
C1	0.000	0.222
N2	0.000	1.397
N3	0.000	-1.122
H4	0.870	-1.628
H5	-0.870	-1.628

	C1	N2	N3	H4	H5
C1		1.1746	1.3442	2.0450	2.0450
N2	1.1746		2.5188	3.1478	3.1478
N3	1.3442	2.5188		1.0070	1.0070
H4	2.0450	3.1478	1.0070		1.7410
H5	2.0450	3.1478	1.0070	1.7410

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.179		C1	N3	H5	120.179
N2	C1	N3	180.000		H4	N3	H5	119.642

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: CCSD=FULL/aug-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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All results from a given calculation for NH2CN (cyanamide)

using model chemistry: CCSD=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)