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	hartrees
Energy at 0K	-148.703591
Energy at 298.15K
HF Energy	-148.543763
Nuclear repulsion energy	59.433881

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3641	3475	74.39
2	A₁	2318	2212	117.69
3	A₁	1636	1561	55.52
4	A₁	1121	1070	14.24
5	B₁	515	492	0.16
6	B₁	424i	405i	303.33
7	B₂	3761	3590	100.91
8	B₂	1146	1094	3.14
9	B₂	407	388	0.18

Atom	y (Å)	z (Å)
C1	0.000	0.220
N2	0.000	1.383
N3	0.000	-1.109
H4	0.865	-1.617
H5	-0.865	-1.617

	C1	N2	N3	H4	H5
C1		1.1633	1.3286	2.0298	2.0298
N2	1.1633		2.4919	3.1218	3.1218
N3	1.3286	2.4919		1.0029	1.0029
H4	2.0298	3.1218	1.0029		1.7299
H5	2.0298	3.1218	1.0029	1.7299

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.407		C1	N3	H5	120.407
N2	C1	N3	180.000		H4	N3	H5	119.186

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: B2PLYP/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	0.080
2	N	-0.177
3	N	-0.454
4	H	0.276
5	H	0.276

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

<r²>	39.875
(<r²>)^1/2	6.315

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: B2PLYP/TZVP

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)