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	hartrees
Energy at 0K	-148.413911
Energy at 298.15K
HF Energy	-147.930973
Nuclear repulsion energy	58.826498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3652	3519	67.32
2	A₁	2326	2240	117.98
3	A₁	1638	1578	39.37
4	A₁	1110	1069	16.91
5	B₁	504	485	0.01
6	B₁	497i	479i	245.89
7	B₂	3785	3647	88.83
8	B₂	1142	1100	0.82
9	B₂	387	373	0.01

Atom	y (Å)	z (Å)
C1	0.000	0.222
N2	0.000	1.398
N3	0.000	-1.123
H4	0.871	-1.629
H5	-0.871	-1.629

	C1	N2	N3	H4	H5
C1		1.1753	1.3454	2.0465	2.0465
N2	1.1753		2.5208	3.1500	3.1500
N3	1.3454	2.5208		1.0076	1.0076
H4	2.0465	3.1500	1.0076		1.7424
H5	2.0465	3.1500	1.0076	1.7424

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.164		C1	N3	H5	120.164
N2	C1	N3	180.000		H4	N3	H5	119.672

All results from a given calculation for NH₂CN (cyanamide)

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

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)