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	hartrees
Energy at 0K	-147.153129
Energy at 298.15K	-147.155403
HF Energy	-147.153129
Nuclear repulsion energy	59.078584

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3476	3413	62.70
2	A₁	2307	2266	76.07
3	A₁	1616	1587	79.84
4	A₁	1136	1116	6.02
5	B₁	574	564	94.77
6	B₁	452	444	338.88
7	B₂	3576	3512	77.49
8	B₂	1139	1118	7.66
9	B₂	465	457	2.08

Atom	y (Å)	z (Å)
C1	0.000	0.213
N2	0.000	1.391
N3	0.000	-1.108
H4	0.878	-1.630
H5	-0.878	-1.630

	C1	N2	N3	H4	H5
C1		1.1788	1.3206	2.0412	2.0412
N2	1.1788		2.4994	3.1465	3.1465
N3	1.3206	2.4994		1.0214	1.0214
H4	2.0412	3.1465	1.0214		1.7557
H5	2.0412	3.1465	1.0214	1.7557

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.741		C1	N3	H5	120.741
N2	C1	N3	180.000		H4	N3	H5	118.517

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: LSDA/3-21G*

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	0.504
2	N	-0.406
3	N	-0.804
4	H	0.353
5	H	0.353

	x	y	z	Total
	0.000	0.000	-4.767	4.767
CHELPG
AIM
ESP

<r²>	39.594
(<r²>)^1/2	6.292

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: LSDA/3-21G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)