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	hartrees
Energy at 0K	-41.911733
Energy at 298.15K	-41.919566
HF Energy	-41.150681
Nuclear repulsion energy	110.130181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3211	3049	58.06
2	A'	3190	3028	3.80
3	A'	3134	2976	5.74
4	A'	3122	2964	12.51
5	A'	3115	2957	25.99
6	A'	2159	2050	0.42
7	A'	1546	1468	0.71
8	A'	1515	1438	6.00
9	A'	1378	1308	3.28
10	A'	1290	1225	0.79
11	A'	1254	1190	0.03
12	A'	1134	1076	2.72
13	A'	1095	1040	0.30
14	A'	976	927	1.45
15	A'	914	868	2.89
16	A'	760	721	2.31
17	A'	580	551	0.68
18	A'	511	485	1.66
19	A'	264	251	0.57
20	A'	133	126	2.85
21	A"	3202	3040	8.93
22	A"	3118	2961	52.44
23	A"	1510	1434	1.88
24	A"	1299	1233	2.04
25	A"	1269	1205	0.67
26	A"	1249	1186	0.01
27	A"	1216	1155	0.32
28	A"	1063	1009	0.15
29	A"	972	923	0.38
30	A"	959	911	4.43
31	A"	797	757	2.48
32	A"	515	489	0.55
33	A"	170	162	3.38

Atom	x (Å)	y (Å)	z (Å)
N1	1.707	2.111	0.000
C2	0.764	1.366	0.000
C3	-0.357	0.401	0.000
C4	-0.934	-1.689	0.000
C5	-0.357	-0.726	1.090
C6	-0.357	-0.726	-1.090
H7	-1.316	0.948	0.000
H8	-2.038	-1.673	0.000
H9	-0.581	-2.733	0.000
H10	0.675	-0.999	1.367
H11	-0.953	-0.539	2.000
H12	0.675	-0.999	-1.367
H13	-0.953	-0.539	-2.000

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.2021	2.6804	4.6282	3.6742	3.6742	3.2390	5.3237	5.3576	3.5503	4.2537	3.5503	4.2537
C2	1.2021		1.4789	3.4954	2.6119	2.6119	2.1214	4.1331	4.3141	2.7325	3.2516	2.7325	3.2516
C3	2.6804	1.4789		2.1686	1.5683	1.5683	1.1037	2.6695	3.1424	2.2117	2.2884	2.2117	2.2884
C4	4.6282	3.4954	2.1686		1.5652	1.5652	2.6645	1.1035	1.1023	2.2211	2.3070	2.2211	2.3070
C5	3.6742	2.6119	1.5683	1.5652		2.1807	2.2158	2.2158	2.2952	1.1024	1.1028	2.6787	3.1524
C6	3.6742	2.6119	1.5683	1.5652	2.1807		2.2158	2.2158	2.2952	2.6787	3.1524	1.1024	1.1028
H7	3.2390	2.1214	1.1037	2.6645	2.2158	2.2158		2.7182	3.7538	3.1014	2.5182	3.1014	2.5182
H8	5.3237	4.1331	2.6695	1.1035	2.2158	2.2158	2.7182		1.8020	3.1111	2.5421	3.1111	2.5421
H9	5.3576	4.3141	3.1424	1.1023	2.2952	2.2952	3.7538	1.8020		2.5402	2.9920	2.5402	2.9920
H10	3.5503	2.7325	2.2117	2.2211	1.1024	2.6787	3.1014	3.1111	2.5402		1.8054	2.7331	3.7670
H11	4.2537	3.2516	2.2884	2.3070	1.1028	3.1524	2.5182	2.5421	2.9920	1.8054		3.7670	3.9993
H12	3.5503	2.7325	2.2117	2.2211	2.6787	1.1024	3.1014	3.1111	2.5402	2.7331	3.7670		1.8054
H13	4.2537	3.2516	2.2884	2.3070	3.1524	1.1028	2.5182	2.5421	2.9920	3.7670	3.9993	1.8054

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	177.599	C2	C3	C5	117.964
C2	C3	C6	117.964	C2	C3	H7	109.594
C3	C5	C4	87.591	C3	C5	H10	110.601
C3	C5	H11	116.833	C3	C6	C4	87.591
C3	C6	H12	110.601	C3	C6	H13	116.833
C4	C5	H10	111.560	C4	C5	H11	118.671
C4	C6	H12	111.560	C4	C6	H13	118.671
C5	C3	C6	88.098	C5	C3	H7	110.850
C5	C4	C6	88.317	C5	C4	H8	111.074
C5	C4	H9	117.686	C6	C3	H7	110.850
C6	C4	H8	111.074	C6	C4	H9	117.686
H8	C4	H9	109.556	H10	C5	H11	109.913
H12	C6	H13	109.913

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: MP2/CEP-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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All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: MP2/CEP-31G*

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)