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	hartrees
Energy at 0K	-148.534011
Energy at 298.15K
HF Energy	-147.967829
Nuclear repulsion energy	59.432595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3668	3530	71.90
2	A₁	2343	2255	125.34
3	A₁	1643	1581	42.37
4	A₁	1120	1078	16.97
5	B₁	519	499	0.20
6	B₁	490i	472i	244.33
7	B₂	3792	3650	96.65
8	B₂	1146	1103	1.08
9	B₂	399	384	0.00

Atom	y (Å)	z (Å)
C1	0.000	0.222
N2	0.000	1.383
N3	0.000	-1.111
H4	0.864	-1.615
H5	-0.864	-1.615

	C1	N2	N3	H4	H5
C1		1.1606	1.3334	2.0300	2.0300
N2	1.1606		2.4940	3.1195	3.1195
N3	1.3334	2.4940		1.0002	1.0002
H4	2.0300	3.1195	1.0002		1.7284
H5	2.0300	3.1195	1.0002	1.7284

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.221		C1	N3	H5	120.221
N2	C1	N3	180.000		H4	N3	H5	119.557

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: QCISD/aug-cc-pVTZ

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: QCISD/aug-cc-pVTZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)