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	hartrees
Energy at 0K	-248.820546
Energy at 298.15K
Nuclear repulsion energy	211.080502

Atom	x (Å)	y (Å)	z (Å)
N1	1.651	2.106	0.000
C2	0.747	1.355	0.000
C3	-0.340	0.395	0.000
C4	-0.928	-1.668	0.000
C5	-0.340	-0.726	1.075
C6	-0.340	-0.726	-1.075
H7	-1.297	0.919	0.000
H8	-2.018	-1.629	0.000
H9	-0.606	-2.708	0.000
H10	0.685	-1.004	1.326
H11	-0.904	-0.545	1.989
H12	0.685	-1.004	-1.326
H13	-0.904	-0.545	-1.989

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1748	2.6248	4.5706	3.6244	3.6244	3.1782	5.2357	5.3163	3.5160	4.1842	3.5160	4.1842
C2	1.1748		1.4503	3.4560	2.5822	2.5822	2.0906	4.0686	4.2823	2.7070	3.2081	2.7070	3.2081
C3	2.6248	1.4503		2.1448	1.5530	1.5530	1.0920	2.6295	3.1139	2.1828	2.2711	2.1828	2.2711
C4	4.5706	3.4560	2.1448		1.5459	1.5459	2.6131	1.0911	1.0886	2.1911	2.2844	2.1911	2.2844
C5	3.6244	2.5822	1.5530	1.5459		2.1507	2.1861	2.1887	2.2706	1.0908	1.0889	2.6258	3.1212
C6	3.6244	2.5822	1.5530	1.5459	2.1507		2.1861	2.1887	2.2706	2.6258	3.1212	1.0908	1.0889
H7	3.1782	2.0906	1.0920	2.6131	2.1861	2.1861		2.6482	3.6921	3.0636	2.5010	3.0636	2.5010
H8	5.2357	4.0686	2.6295	1.0911	2.1887	2.1887	2.6482		1.7771	3.0752	2.5249	3.0752	2.5249
H9	5.3163	4.2823	3.1139	1.0886	2.2706	2.2706	3.6921	1.7771		2.5156	2.9535	2.5156	2.9535
H10	3.5160	2.7070	2.1828	2.1911	1.0908	2.6258	3.0636	3.0752	2.5156		1.7813	2.6526	3.7049
H11	4.1842	3.2081	2.2711	2.2844	1.0889	3.1212	2.5010	2.5249	2.9535	1.7813		3.7049	3.9784
H12	3.5160	2.7070	2.1828	2.1911	2.6258	1.0908	3.0636	3.0752	2.5156	2.6526	3.7049		1.7813
H13	4.1842	3.2081	2.2711	2.2844	3.1212	1.0889	2.5010	2.5249	2.9535	3.7049	3.9784	1.7813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.252	C2	C3	C5	118.541
C2	C3	C6	118.541	C2	C3	H7	109.838
C3	C5	C4	87.593	C3	C5	H10	110.072
C3	C5	H11	117.466	C3	C6	C4	87.593
C3	C6	H12	110.072	C3	C6	H13	117.466
C4	C5	H10	111.228	C4	C5	H11	119.202
C4	C6	H12	111.228	C4	C6	H13	119.202
C5	C3	C6	87.645	C5	C3	H7	110.267
C5	C4	C6	88.151	C5	C4	H8	111.021
C5	C4	H9	118.006	C6	C3	H7	110.267
C6	C4	H8	111.021	C6	C4	H9	118.006
H8	C4	H9	109.234	H10	C5	H11	109.614
H12	C6	H13	109.614

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)