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	hartrees
Energy at 0K	-248.719333
Energy at 298.15K
HF Energy	-247.843497
Nuclear repulsion energy	211.040330

Atom	x (Å)	y (Å)	z (Å)
N1	1.648	2.096	0.000
C2	0.749	1.364	0.000
C3	-0.354	0.399	0.000
C4	-0.882	-1.691	0.000
C5	-0.354	-0.716	1.080
C6	-0.354	-0.716	-1.080
H7	-1.298	0.942	0.000
H8	-1.970	-1.745	0.000
H9	-0.480	-2.701	0.000
H10	0.659	-0.962	1.389
H11	-0.965	-0.541	1.962
H12	0.659	-0.962	-1.389
H13	-0.965	-0.541	-1.962

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1598	2.6252	4.5548	3.6170	3.6170	3.1642	5.2768	5.2475	3.5009	4.1990	3.5009	4.1990
C2	1.1598		1.4658	3.4630	2.5899	2.5899	2.0898	4.1299	4.2461	2.7101	3.2271	2.7101	3.2271
C3	2.6252	1.4658		2.1553	1.5518	1.5518	1.0891	2.6842	3.1017	2.1925	2.2595	2.1925	2.2595
C4	4.5548	3.4630	2.1553		1.5478	1.5478	2.6658	1.0887	1.0869	2.1997	2.2756	2.1997	2.2756
C5	3.6170	2.5899	1.5518	1.5478		2.1597	2.1922	2.1989	2.2630	1.0880	1.0869	2.6801	3.1074
C6	3.6170	2.5899	1.5518	1.5478	2.1597		2.1922	2.1989	2.2630	2.6801	3.1074	1.0880	1.0869
H7	3.1642	2.0898	1.0891	2.6658	2.1922	2.1922		2.7700	3.7335	3.0636	2.4821	3.0636	2.4821
H8	5.2768	4.1299	2.6842	1.0887	2.1989	2.1989	2.7700		1.7699	3.0750	2.5118	3.0750	2.5118
H9	5.2475	4.2461	3.1017	1.0869	2.2630	2.2630	3.7335	1.7699		2.5003	2.9577	2.5003	2.9577
H10	3.5009	2.7101	2.1925	2.1997	1.0880	2.6801	3.0636	3.0750	2.5003		1.7730	2.7778	3.7475
H11	4.1990	3.2271	2.2595	2.2756	1.0869	3.1074	2.4821	2.5118	2.9577	1.7730		3.7475	3.9240
H12	3.5009	2.7101	2.1925	2.1997	2.6801	1.0880	3.0636	3.0750	2.5003	2.7778	3.7475		1.7730
H13	4.1990	3.2271	2.2595	2.2756	3.1074	1.0869	2.4821	2.5118	2.9577	3.7475	3.9240	1.7730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	177.960	C2	C3	C5	118.223
C2	C3	C6	118.223	C2	C3	H7	108.871
C3	C5	C4	88.108	C3	C5	H10	111.096
C3	C5	H11	116.699	C3	C6	C4	88.108
C3	C6	H12	111.096	C3	C6	H13	116.699
C4	C5	H10	111.949	C4	C5	H11	118.415
C4	C6	H12	111.949	C4	C6	H13	118.415
C5	C3	C6	88.192	C5	C3	H7	111.007
C5	C4	C6	88.475	C5	C4	H8	111.845
C5	C4	H9	117.313	C6	C3	H7	111.007
C6	C4	H8	111.845	C6	C4	H9	117.313
H8	C4	H9	108.885	H10	C5	H11	109.215
H12	C6	H13	109.215

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: MP3/6-31+G**

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: MP3/6-31+G**

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)