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	hartrees
Energy at 0K	-148.665728
Energy at 298.15K
HF Energy	-148.665728
Nuclear repulsion energy	59.156737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3533	3493	59.58
2	A₁	2284	2258	119.63
3	A₁	1569	1551	54.49
4	A₁	1110	1098	11.83
5	B₁	513	507	0.00
6	B₁	357i	353i	282.28
7	B₂	3643	3601	89.48
8	B₂	1102	1089	3.34
9	B₂	398	394	0.66

Atom	y (Å)	z (Å)
C1	0.000	0.218
N2	0.000	1.389
N3	0.000	-1.111
H4	0.871	-1.627
H5	-0.871	-1.627

	C1	N2	N3	H4	H5
C1		1.1712	1.3296	2.0404	2.0404
N2	1.1712		2.5008	3.1395	3.1395
N3	1.3296	2.5008		1.0122	1.0122
H4	2.0404	3.1395	1.0122		1.7422
H5	2.0404	3.1395	1.0122	1.7422

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.617		C1	N3	H5	120.617
N2	C1	N3	180.000		H4	N3	H5	118.767

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: PBEPBEultrafine/TZVP

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	0.022
2	N	-0.159
3	N	-0.414
4	H	0.276
5	H	0.276

	x	y	z	Total
	0.000	0.000	-4.858	4.858
CHELPG
AIM
ESP

<r²>	40.044
(<r²>)^1/2	6.328

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)