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	hartrees
Energy at 0K	-148.765786
Energy at 298.15K
HF Energy	-148.765786
Nuclear repulsion energy	59.414296

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3645	3493	66.95
2	A₁	2380	2280	151.93
3	A₁	1613	1545	46.13
4	A₁	1145	1097	12.37
5	B₁	530	508	0.08
6	B₁	390i	374i	237.31
7	B₂	3772	3615	95.51
8	B₂	1132	1085	1.42
9	B₂	407	390	0.05

Atom	y (Å)	z (Å)
C1	0.000	0.219
N2	0.000	1.383
N3	0.000	-1.109
H4	0.867	-1.617
H5	-0.867	-1.617

	C1	N2	N3	H4	H5
C1		1.1644	1.3273	2.0303	2.0303
N2	1.1644		2.4916	3.1230	3.1230
N3	1.3273	2.4916		1.0053	1.0053
H4	2.0303	3.1230	1.0053		1.7345
H5	2.0303	3.1230	1.0053	1.7345

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.387		C1	N3	H5	120.387
N2	C1	N3	180.000		H4	N3	H5	119.227

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: mPW1PW91/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	0.166
2	N	-0.272
3	N	0.106
4	H	-0.000
5	H	-0.000

	x	y	z	Total
	0.000	0.000	-4.850	4.850
CHELPG
AIM
ESP

<r²>	39.835
(<r²>)^1/2	6.311

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)