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	hartrees
Energy at 0K	-148.680195
Energy at 298.15K
HF Energy	-148.523885
Nuclear repulsion energy	59.353818

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3660	3660	61.70
2	A₁	2318	2318	107.06
3	A₁	1674	1674	58.03
4	A₁	1121	1121	11.66
5	B₁	527	527	0.23
6	B₁	464i	464i	336.26
7	B₂	3778	3778	78.53
8	B₂	1164	1164	4.08
9	B₂	407	407	0.21

Atom	y (Å)	z (Å)
C1	0.000	0.220
N2	0.000	1.385
N3	0.000	-1.111
H4	0.864	-1.620
H5	-0.864	-1.620

	C1	N2	N3	H4	H5
C1		1.1654	1.3305	2.0324	2.0324
N2	1.1654		2.4959	3.1268	3.1268
N3	1.3305	2.4959		1.0026	1.0026
H4	2.0324	3.1268	1.0026		1.7273
H5	2.0324	3.1268	1.0026	1.7273

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.523		C1	N3	H5	120.523
N2	C1	N3	180.000		H4	N3	H5	118.955

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	0.317
2	N	-0.281
3	N	-0.806
4	H	0.385
5	H	0.385

	x	y	z	Total
	0.000	0.000	-4.803	4.803
CHELPG
AIM
ESP

<r²>	39.732
(<r²>)^1/2	6.303

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: B2PLYP/6-311G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)