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	hartrees
Energy at 0K	-148.778452
Energy at 298.15K
HF Energy	-148.778452
Nuclear repulsion energy	59.638774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3629	3500	70.21
2	A₁	2372	2288	141.49
3	A₁	1617	1559	59.01
4	A₁	1141	1100	12.88
5	B₁	537	518	0.72
6	B₁	348i	336i	298.52
7	B₂	3744	3611	100.47
8	B₂	1139	1098	3.82
9	B₂	416	401	0.23

Atom	y (Å)	z (Å)
C1	0.000	0.219
N2	0.000	1.377
N3	0.000	-1.104
H4	0.865	-1.614
H5	-0.865	-1.614

	C1	N2	N3	H4	H5
C1		1.1578	1.3232	2.0270	2.0270
N2	1.1578		2.4810	3.1135	3.1135
N3	1.3232	2.4810		1.0042	1.0042
H4	2.0270	3.1135	1.0042		1.7304
H5	2.0270	3.1135	1.0042	1.7304

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.509		C1	N3	H5	120.509
N2	C1	N3	180.000		H4	N3	H5	118.981

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: B3PW91/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	0.092
2	N	-0.204
3	N	-0.453
4	H	0.282
5	H	0.282

	x	y	z	Total
	0.000	0.000	-4.870	4.870
CHELPG
AIM
ESP

<r²>	39.521
(<r²>)^1/2	6.287

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: B3PW91/TZVP

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)