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	hartrees
Energy at 0K	-248.726676
Energy at 298.15K
Nuclear repulsion energy	209.418642

Atom	x (Å)	y (Å)	z (Å)
N1	1.670	2.120	0.000
C2	0.751	1.366	0.000
C3	-0.345	0.396	0.000
C4	-0.932	-1.682	0.000
C5	-0.345	-0.730	1.083
C6	-0.345	-0.730	-1.083
H7	-1.310	0.927	0.000
H8	-2.032	-1.648	0.000
H9	-0.598	-2.728	0.000
H10	0.689	-1.007	1.337
H11	-0.918	-0.546	2.002
H12	0.689	-1.007	-1.337
H13	-0.918	-0.546	-2.002

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1882	2.6516	4.6066	3.6547	3.6547	3.2097	5.2823	5.3527	3.5399	4.2208	3.5399	4.2208
C2	1.1882		1.4638	3.4815	2.6018	2.6018	2.1076	4.1027	4.3111	2.7249	3.2331	2.7249	3.2331
C3	2.6516	1.4638		2.1590	1.5625	1.5625	1.1013	2.6505	3.1347	2.1971	2.2860	2.1971	2.2860
C4	4.6066	3.4815	2.1590		1.5562	1.5562	2.6357	1.1008	1.0986	2.2068	2.3017	2.2068	2.3017
C5	3.6547	2.6018	1.5625	1.5562		2.1656	2.2023	2.2048	2.2866	1.1004	1.0989	2.6462	3.1432
C6	3.6547	2.6018	1.5625	1.5562	2.1656		2.2023	2.2048	2.2866	2.6462	3.1432	1.1004	1.0989
H7	3.2097	2.1076	1.1013	2.6357	2.2023	2.2023		2.6743	3.7238	3.0864	2.5166	3.0864	2.5166
H8	5.2823	4.1027	2.6505	1.1008	2.2048	2.2048	2.6743		1.7951	3.0989	2.5424	3.0989	2.5424
H9	5.3527	4.3111	3.1347	1.0986	2.2866	2.2866	3.7238	1.7951		2.5312	2.9786	2.5312	2.9786
H10	3.5399	2.7249	2.1971	2.2068	1.1004	2.6462	3.0864	3.0989	2.5312		1.7993	2.6743	3.7346
H11	4.2208	3.2331	2.2860	2.3017	1.0989	3.1432	2.5166	2.5424	2.9786	1.7993		3.7346	4.0045
H12	3.5399	2.7249	2.1971	2.2068	2.6462	1.1004	3.0864	3.0989	2.5312	2.6743	3.7346		1.7993
H13	4.2208	3.2331	2.2860	2.3017	3.1432	1.0989	2.5166	2.5424	2.9786	3.7346	4.0045	1.7993

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	177.899	C2	C3	C5	118.535
C2	C3	C6	118.535	C2	C3	H7	109.692
C3	C5	C4	87.621	C3	C5	H10	109.980
C3	C5	H11	117.332	C3	C6	C4	87.621
C3	C6	H12	109.980	C3	C6	H13	117.332
C4	C5	H10	111.180	C4	C5	H11	119.204
C4	C6	H12	111.180	C4	C6	H13	119.204
C5	C3	C6	87.735	C5	C3	H7	110.329
C5	C4	C6	88.185	C5	C4	H8	110.997
C5	C4	H9	117.903	C6	C3	H7	110.329
C6	C4	H8	110.997	C6	C4	H9	117.903
H8	C4	H9	109.413	H10	C5	H11	109.802
H12	C6	H13	109.802

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: MP2/aug-cc-pVDZ

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 C5H7N (Cyclobutanecarbonitrile)

using model chemistry: MP2/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)