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	hartrees
Energy at 0K	-146.618580
Energy at 298.15K
HF Energy	-146.543675
Nuclear repulsion energy	57.406758

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3792	3792	55.93
2	A₁	2346	2346	17.08
3	A₁	1729	1729	26.80
4	A₁	1102	1102	11.50
5	B₁	456	456	0.08
6	B₁	565i	565i	331.86
7	B₂	3992	3992	28.81
8	B₂	1181	1181	2.04
9	B₂	384	384	0.13

Atom	y (Å)	z (Å)
C1	0.000	0.224
N2	0.000	1.434
N3	0.000	-1.148
H4	0.887	-1.675
H5	-0.887	-1.675

	C1	N2	N3	H4	H5
C1		1.2107	1.3714	2.0955	2.0955
N2	1.2107		2.5821	3.2333	3.2333
N3	1.3714	2.5821		1.0317	1.0317
H4	2.0955	3.2333	1.0317		1.7737
H5	2.0955	3.2333	1.0317	1.7737

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.731		C1	N3	H5	120.731
N2	C1	N3	180.000		H4	N3	H5	118.538

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: B2PLYP=FULL/STO-3G

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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All results from a given calculation for NH2CN (cyanamide)

using model chemistry: B2PLYP=FULL/STO-3G

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)