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	hartrees
Energy at 0K	-148.634477
Energy at 298.15K
HF Energy	-148.634477
Nuclear repulsion energy	58.836705

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3525	3504	54.15
2	A₁	2270	2256	129.84
3	A₁	1555	1546	41.57
4	A₁	1105	1098	11.97
5	B₁	499	496	0.37
6	B₁	384i	382i	219.11
7	B₂	3645	3623	83.68
8	B₂	1087	1080	1.11
9	B₂	384	381	0.31

Atom	y (Å)	z (Å)
C1	0.000	0.218
N2	0.000	1.398
N3	0.000	-1.118
H4	0.874	-1.634
H5	-0.874	-1.634

	C1	N2	N3	H4	H5
C1		1.1803	1.3352	2.0472	2.0472
N2	1.1803		2.5155	3.1550	3.1550
N3	1.3352	2.5155		1.0149	1.0149
H4	2.0472	3.1550	1.0149		1.7477
H5	2.0472	3.1550	1.0149	1.7477

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.564		C1	N3	H5	120.564
N2	C1	N3	180.000		H4	N3	H5	118.872

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: PBEPBEultrafine/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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Number	Element	Mulliken
1	C	0.136
2	N	-0.245
3	N	0.184
4	H	-0.038
5	H	-0.038

	x	y	z	Total
	0.000	0.000	-4.825	4.825
CHELPG
AIM
ESP

<r²>	40.497
(<r²>)^1/2	6.364

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)