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	hartrees
Energy at 0K	-249.174276
Energy at 298.15K
Nuclear repulsion energy	211.311096

Atom	x (Å)	y (Å)	z (Å)
N1	1.663	1.958	0.000
C2	0.683	1.339	0.000
C3	-0.467	0.456	0.000
C4	-0.511	-1.743	0.000
C5	-0.467	-0.650	1.094
C6	-0.467	-0.650	-1.094
H7	-1.375	1.067	0.000
H8	-1.418	-2.352	0.000
H9	0.351	-2.414	0.000
H10	0.431	-0.651	1.715
H11	-1.341	-0.610	1.748
H12	0.431	-0.651	-1.715
H13	-1.341	-0.610	-1.748

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1592	2.6070	4.2925	3.5407	3.5407	3.1666	5.2984	4.5652	3.3569	4.3216	3.3569	4.3216
C2	1.1592		1.4505	3.3055	2.5448	2.5448	2.0763	4.2475	3.7684	2.6394	3.3093	2.6394	3.3093
C3	2.6070	1.4505		2.1994	1.5552	1.5552	1.0943	2.9646	2.9846	2.2298	2.2258	2.2298	2.2258
C4	4.2925	3.3055	2.1994		1.5476	1.5476	2.9398	1.0926	1.0923	2.2400	2.2429	2.2400	2.2429
C5	3.5407	2.5448	1.5552	1.5476		2.1882	2.2286	2.2361	2.2320	1.0915	1.0922	2.9488	2.9737
C6	3.5407	2.5448	1.5552	1.5476	2.1882		2.2286	2.2361	2.2320	2.9488	2.9737	1.0915	1.0922
H7	3.1666	2.0763	1.0943	2.9398	2.2286	2.2286		3.4193	3.8856	3.0253	2.4221	3.0253	2.4221
H8	5.2984	4.2475	2.9646	1.0926	2.2361	2.2361	3.4193		1.7698	3.0413	2.4695	3.0413	2.4695
H9	4.5652	3.7684	2.9846	1.0923	2.2320	2.2320	3.8856	1.7698		2.4606	3.0294	2.4606	3.0294
H10	3.3569	2.6394	2.2298	2.2400	1.0915	2.9488	3.0253	3.0413	2.4606		1.7728	3.4292	3.8898
H11	4.3216	3.3093	2.2258	2.2429	1.0922	2.9737	2.4221	2.4695	3.0294	1.7728		3.8898	3.4959
H12	3.3569	2.6394	2.2298	2.2400	2.9488	1.0915	3.0253	3.0413	2.4606	3.4292	3.8898		1.7728
H13	4.3216	3.3093	2.2258	2.2429	2.9737	1.0922	2.4221	2.4695	3.0294	3.8898	3.4959	1.7728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	174.738	C2	C3	C5	115.650
C2	C3	C6	115.650	C2	C3	H7	108.539
C3	C5	C4	90.278	C3	C5	H10	113.652
C3	C5	H11	113.277	C3	C6	C4	90.278
C3	C6	H12	113.652	C3	C6	H13	113.277
C4	C5	H10	115.067	C4	C5	H11	115.255
C4	C6	H12	115.067	C4	C6	H13	115.255
C5	C3	C6	89.420	C5	C3	H7	113.375
C5	C4	C6	89.979	C5	C4	H8	114.661
C5	C4	H9	114.343	C6	C3	H7	113.375
C6	C4	H8	114.661	C6	C4	H9	114.343
H8	C4	H9	108.195	H10	C5	H11	108.547
H12	C6	H13	108.547

Number	Element	Mulliken
1	N	-0.473
2	C	0.351
3	C	-0.238
4	C	-0.340
5	C	-0.328
6	C	-0.328
7	H	0.218
8	H	0.180
9	H	0.185
10	H	0.199
11	H	0.187
12	H	0.199
13	H	0.187

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: HSEh1PBE/6-31G*

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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	x	y	z	Total
	4.011	0.000	1.206	4.188
CHELPG
AIM
ESP

<r²>	163.908
(<r²>)^1/2	12.803

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)