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	hartrees
Energy at 0K	-148.696255
Energy at 298.15K
HF Energy	-148.523916
Nuclear repulsion energy	59.367861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3660	3660	61.79
2	A₁	2320	2320	107.29
3	A₁	1675	1675	58.18
4	A₁	1122	1122	11.62
5	B₁	528	528	0.25
6	B₁	462i	462i	336.33
7	B₂	3779	3779	78.63
8	B₂	1164	1164	4.11
9	B₂	408	408	0.20

Atom	y (Å)	z (Å)
C1	0.000	0.220
N2	0.000	1.385
N3	0.000	-1.110
H4	0.864	-1.620
H5	-0.864	-1.620

	C1	N2	N3	H4	H5
C1		1.1651	1.3301	2.0320	2.0320
N2	1.1651		2.4952	3.1261	3.1261
N3	1.3301	2.4952		1.0025	1.0025
H4	2.0320	3.1261	1.0025		1.7271
H5	2.0320	3.1261	1.0025	1.7271

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.525		C1	N3	H5	120.525
N2	C1	N3	180.000		H4	N3	H5	118.950

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: B2PLYP=FULL/6-311G*

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/6-311G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)