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	hartrees
Energy at 0K	-148.783083
Energy at 298.15K
HF Energy	-148.783083
Nuclear repulsion energy	59.724300

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3649	3485	84.12
2	A₁	2413	2305	151.52
3	A₁	1608	1536	55.09
4	A₁	1145	1093	13.92
5	B₁	545	520	1.09
6	B₁	442i	422i	256.80
7	B₂	3772	3603	113.84
8	B₂	1136	1085	2.68
9	B₂	422	403	0.00

Atom	y (Å)	z (Å)
C1	0.000	0.222
N2	0.000	1.374
N3	0.000	-1.105
H4	0.866	-1.609
H5	-0.866	-1.609

	C1	N2	N3	H4	H5
C1		1.1515	1.3271	2.0263	2.0263
N2	1.1515		2.4786	3.1066	3.1066
N3	1.3271	2.4786		1.0025	1.0025
H4	2.0263	3.1066	1.0025		1.7322
H5	2.0263	3.1066	1.0025	1.7322

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.235		C1	N3	H5	120.235
N2	C1	N3	180.000		H4	N3	H5	119.530

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: M06-2X/cc-pVTZ

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	0.043
2	N	-0.144
3	N	-0.370
4	H	0.235
5	H	0.235

	x	y	z	Total
	0.000	0.000	-4.802	4.802
CHELPG
AIM
ESP

<r²>	39.424
(<r²>)^1/2	6.279

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: M06-2X/cc-pVTZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)