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	hartrees
Energy at 0K	-148.840415
Energy at 298.15K
HF Energy	-148.840415
Nuclear repulsion energy	59.459103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3600	3469	62.97
2	A₁	2337	2252	134.47
3	A₁	1624	1565	53.76
4	A₁	1125	1085	13.49
5	B₁	528	509	0.04
6	B₁	395i	381i	292.50
7	B₂	3714	3579	91.72
8	B₂	1138	1096	2.70
9	B₂	409	394	0.41

Atom	y (Å)	z (Å)
C1	0.000	0.219
N2	0.000	1.382
N3	0.000	-1.107
H4	0.867	-1.618
H5	-0.867	-1.618

	C1	N2	N3	H4	H5
C1		1.1624	1.3266	2.0317	2.0317
N2	1.1624		2.4890	3.1226	3.1226
N3	1.3266	2.4890		1.0061	1.0061
H4	2.0317	3.1226	1.0061		1.7333
H5	2.0317	3.1226	1.0061	1.7333

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.520		C1	N3	H5	120.520
N2	C1	N3	180.000		H4	N3	H5	118.959

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: TPSSh/TZVP

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	0.079
2	N	-0.196
3	N	-0.438
4	H	0.277
5	H	0.277

	x	y	z	Total
	0.000	0.000	-4.861	4.861
CHELPG
AIM
ESP

<r²>	39.700
(<r²>)^1/2	6.301

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: TPSSh/TZVP

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)