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	hartrees
Energy at 0K	-147.960894
Energy at 298.15K	-147.963096
HF Energy	-147.960894
Nuclear repulsion energy	59.088308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3544	3409	51.77
2	A₁	2324	2235	81.26
3	A₁	1678	1614	67.97
4	A₁	1117	1075	9.12
5	B₁	560	539	33.05
6	B₁	380	366	399.87
7	B₂	3648	3509	65.26
8	B₂	1178	1134	4.84
9	B₂	466	448	1.14

Atom	y (Å)	z (Å)
C1	0.000	0.218
N2	0.000	1.391
N3	0.000	-1.113
H4	0.871	-1.629
H5	-0.871	-1.629

	C1	N2	N3	H4	H5
C1		1.1726	1.3314	2.0427	2.0427
N2	1.1726		2.5040	3.1433	3.1433
N3	1.3314	2.5040		1.0126	1.0126
H4	2.0427	3.1433	1.0126		1.7423
H5	2.0427	3.1433	1.0126	1.7423

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.649		C1	N3	H5	120.649
N2	C1	N3	180.000		H4	N3	H5	118.703

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: B3LYP/3-21G*

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	0.570
2	N	-0.441
3	N	-0.808
4	H	0.339
5	H	0.339

	x	y	z	Total
	0.000	0.000	-4.611	4.611
CHELPG
AIM
ESP

<r²>	39.727
(<r²>)^1/2	6.303

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: B3LYP/3-21G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)