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	hartrees
Energy at 0K	-148.787063
Energy at 298.15K
HF Energy	-148.787063
Nuclear repulsion energy	59.156613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3620	3471	59.42
2	A₁	2342	2246	117.48
3	A₁	1625	1558	51.41
4	A₁	1131	1085	10.22
5	B₁	518	497	0.21
6	B₁	440i	422i	316.53
7	B₂	3744	3589	85.78
8	B₂	1131	1084	3.74
9	B₂	402	386	0.23

Atom	y (Å)	z (Å)
C1	0.000	0.218
N2	0.000	1.390
N3	0.000	-1.113
H4	0.868	-1.624
H5	-0.868	-1.624

	C1	N2	N3	H4	H5
C1		1.1720	1.3314	2.0362	2.0362
N2	1.1720		2.5034	3.1365	3.1365
N3	1.3314	2.5034		1.0070	1.0070
H4	2.0362	3.1365	1.0070		1.7359
H5	2.0362	3.1365	1.0070	1.7359

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.465		C1	N3	H5	120.465
N2	C1	N3	180.000		H4	N3	H5	119.069

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: TPSSh/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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Number	Element	Mulliken
1	C	0.532
2	N	-0.473
3	N	-0.701
4	H	0.321
5	H	0.321

	x	y	z	Total
	0.000	0.000	-4.789	4.789
CHELPG
AIM
ESP

<r²>	39.650
(<r²>)^1/2	6.297

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: TPSSh/6-31G**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)