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	hartrees
Energy at 0K	-148.620433
Energy at 298.15K
HF Energy	-148.620433
Nuclear repulsion energy	59.589184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3672	3514	71.81
2	A₁	2393	2290	124.63
3	A₁	1615	1546	49.63
4	A₁	1152	1102	10.23
5	B₁	554	530	1.09
6	B₁	432i	413i	256.12
7	B₂	3793	3630	98.39
8	B₂	1132	1084	3.03
9	B₂	428	410	0.01

Atom	y (Å)	z (Å)
C1	0.000	0.218
N2	0.000	1.379
N3	0.000	-1.105
H4	0.864	-1.614
H5	-0.864	-1.614

	C1	N2	N3	H4	H5
C1		1.1607	1.3234	2.0257	2.0257
N2	1.1607		2.4841	3.1152	3.1152
N3	1.3234	2.4841		1.0026	1.0026
H4	2.0257	3.1152	1.0026		1.7276
H5	2.0257	3.1152	1.0026	1.7276

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.504		C1	N3	H5	120.504
N2	C1	N3	180.000		H4	N3	H5	118.993

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: PBE1PBE/6-31G(2df,p)

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	0.353
2	N	-0.326
3	N	-0.648
4	H	0.311
5	H	0.311

	x	y	z	Total
	0.000	0.000	-4.782	4.782
CHELPG
AIM
ESP

<r²>	39.222
(<r²>)^1/2	6.263

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)