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	hartrees
Energy at 0K	-148.674166
Energy at 298.15K	-148.676365
HF Energy	-148.674166
Nuclear repulsion energy	59.162934

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3670	3501	66.61
2	A₁	2355	2246	120.88
3	A₁	1693	1614	78.18
4	A₁	1146	1093	8.06
5	B₁	530	506	306.44
6	B₁	457	436	186.66
7	B₂	3796	3620	77.59
8	B₂	1187	1132	7.73
9	B₂	400	382	0.89

Atom	y (Å)	z (Å)
C1	0.000	0.217
N2	0.000	1.391
N3	0.000	-1.113
H4	0.862	-1.626
H5	-0.862	-1.626

	C1	N2	N3	H4	H5
C1		1.1747	1.3296	2.0343	2.0343
N2	1.1747		2.5043	3.1380	3.1380
N3	1.3296	2.5043		1.0034	1.0034
H4	2.0343	3.1380	1.0034		1.7248
H5	2.0343	3.1380	1.0034	1.7248

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.744		C1	N3	H5	120.744
N2	C1	N3	180.000		H4	N3	H5	118.513

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: B1B95/6-31G

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	0.277
2	N	-0.232
3	N	-0.795
4	H	0.375
5	H	0.375

	x	y	z	Total
	0.000	0.000	-4.773	4.773
CHELPG
AIM
ESP

<r²>	39.844
(<r²>)^1/2	6.312

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: B1B95/6-31G

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)