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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	Cs	¹A^'
1	2	no	C2V	¹A₁

	hartrees
Energy at 0K	-148.699697
Energy at 298.15K	-148.701758
Nuclear repulsion energy	58.376464

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3518	3492	41.73
2	A₁	2218	2201	92.12
3	A₁	1637	1625	62.28
4	A₁	1083	1074	8.05
5	B₁	471	468	67.50
6	B₁	398	395	370.90
7	B₂	3633	3605	49.91
8	B₂	1139	1130	5.61
9	B₂	375	373	1.33

Atom	y (Å)	z (Å)
C1	0.000	0.218
N2	0.000	1.411
N3	0.000	-1.127
H4	0.871	-1.648
H5	-0.871	-1.648

	C1	N2	N3	H4	H5
C1		1.1932	1.3453	2.0594	2.0594
N2	1.1932		2.5385	3.1809	3.1809
N3	1.3453	2.5385		1.0150	1.0150
H4	2.0594	3.1809	1.0150		1.7426
H5	2.0594	3.1809	1.0150	1.7426

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: BLYP/6-31G

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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	C1	N2	N3	H4	H5
C1		1.1932	1.3455	2.0594	2.0594
N2	1.1932		2.5388	3.1808	3.1808
N3	1.3455	2.5388		1.0150	1.0150
H4	2.0594	3.1808	1.0150		1.7430
H5	2.0594	3.1808	1.0150	1.7430

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.866		C1	N3	H5	120.866
N2	C1	N3	180.000		H4	N3	H5	118.267

Number	Element	Mulliken
1	C	0.210
2	N	-0.204
3	N	-0.681
4	H	0.338
5	H	0.338

	x	y	z	Total
	0.000	0.000	-4.736	4.736
CHELPG
AIM
ESP

<r²>	40.636
(<r²>)^1/2	6.375

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: BLYP/6-31G

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)