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	hartrees
Energy at 0K	-187.769129
Energy at 298.15K
HF Energy	-187.017788
Nuclear repulsion energy	103.247296

Atom	x (Å)	y (Å)	z (Å)
N1	-1.452	0.725	0.000
C2	0.000	0.829	0.000
C3	0.719	-0.467	0.000
N4	1.249	-1.493	0.000
H5	-1.769	0.212	0.812
H6	-1.769	0.212	-0.812
H7	0.320	1.391	0.876
H8	0.320	1.391	-0.876

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4554	2.4764	3.4952	1.0116	1.0116	2.0859	2.0859
C2	1.4554		1.4815	2.6366	2.0415	2.0415	1.0893	1.0893
C3	2.4764	1.4815		1.1554	2.7035	2.7035	2.0922	2.0922
N4	3.4952	2.6366	1.1554		3.5604	3.5604	3.1541	3.1541
H5	1.0116	2.0415	2.7035	3.5604		1.6248	2.3992	2.9333
H6	1.0116	2.0415	2.7035	3.5604	1.6248		2.9333	2.3992
H7	2.0859	1.0893	2.0922	3.1541	2.3992	2.9333		1.7527
H8	2.0859	1.0893	2.0922	3.1541	2.9333	2.3992	1.7527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	114.954	N1	C2	H7	109.267
N1	C2	H8	109.267	C2	N1	H5	110.395
C2	N1	H6	110.395	C2	C3	N4	178.288
C3	C2	H7	107.973	C3	C2	H8	107.973
H5	N1	H6	106.849	H7	C2	H8	107.122

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: CCSD/aug-cc-pVTZ

States and conformations

	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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All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: CCSD/aug-cc-pVTZ

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)