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	hartrees
Energy at 0K	-148.757279
Energy at 298.15K	-148.759433
HF Energy	-148.757279
Nuclear repulsion energy	58.570906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3627	3487	64.93
2	A₁	2286	2197	129.14
3	A₁	1655	1591	81.06
4	A₁	1110	1067	9.68
5	B₁	512	492	18.03
6	B₁	429	412	436.51
7	B₂	3761	3615	72.87
8	B₂	1146	1102	5.17
9	B₂	407	392	2.19

Atom	y (Å)	z (Å)
C1	0.000	0.219
N2	0.000	1.406
N3	0.000	-1.126
H4	0.870	-1.638
H5	-0.870	-1.638

	C1	N2	N3	H4	H5
C1		1.1875	1.3441	2.0504	2.0504
N2	1.1875		2.5316	3.1660	3.1660
N3	1.3441	2.5316		1.0099	1.0099
H4	2.0504	3.1660	1.0099		1.7406
H5	2.0504	3.1660	1.0099	1.7406

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.487		C1	N3	H5	120.487
N2	C1	N3	180.000		H4	N3	H5	119.026

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: B3LYP/LANL2DZ

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	-0.024
2	N	-0.078
3	N	-0.602
4	H	0.352
5	H	0.352

	x	y	z	Total
	0.000	0.000	-4.877	4.877
CHELPG
AIM
ESP

<r²>	40.633
(<r²>)^1/2	6.374

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: B3LYP/LANL2DZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)