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	hartrees
Energy at 0K	-248.295973
Energy at 298.15K	-248.303848
Nuclear repulsion energy	207.764212

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3019	45.86
2	A'	3158	3000	9.14
3	A'	3101	2946	5.82
4	A'	3097	2942	26.77
5	A'	3089	2935	2.38
6	A'	2094	1990	0.57
7	A'	1579	1500	1.07
8	A'	1568	1489	4.62
9	A'	1395	1325	1.36
10	A'	1328	1262	1.32
11	A'	1270	1206	0.00
12	A'	1177	1119	1.55
13	A'	1086	1032	0.08
14	A'	961	913	0.48
15	A'	935	888	2.71
16	A'	764	726	1.89
17	A'	591	561	0.34
18	A'	511	485	1.52
19	A'	271	257	0.48
20	A'	141	134	3.09
21	A"	3167	3009	18.96
22	A"	3097	2942	34.64
23	A"	1557	1480	2.43
24	A"	1332	1266	2.28
25	A"	1311	1245	0.00
26	A"	1299	1234	0.21
27	A"	1238	1176	0.58
28	A"	1047	995	0.00
29	A"	955	907	1.65
30	A"	939	892	1.88
31	A"	829	788	0.81
32	A"	490	466	0.25
33	A"	158	151	3.59

Atom	x (Å)	y (Å)	z (Å)
N1	1.657	2.164	0.000
C2	0.735	1.392	0.000
C3	-0.346	0.398	0.000
C4	-0.903	-1.717	0.000
C5	-0.346	-0.740	1.095
C6	-0.346	-0.740	-1.095
H7	-1.322	0.904	0.000
H8	-2.001	-1.739	0.000
H9	-0.526	-2.746	0.000
H10	0.682	-1.002	1.380
H11	-0.941	-0.565	1.998
H12	0.682	-1.002	-1.380
H13	-0.941	-0.565	-1.998

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.2026	2.6706	4.6497	3.6940	3.6940	3.2348	5.3491	5.3736	3.5886	4.2650	3.5886	4.2650
C2	1.2026		1.4687	3.5145	2.6294	2.6294	2.1143	4.1578	4.3260	2.7636	3.2605	2.7636	3.2605
C3	2.6706	1.4687		2.1873	1.5791	1.5791	1.0996	2.7025	3.1490	2.2178	2.2962	2.2178	2.2962
C4	4.6497	3.5145	2.1873		1.5697	1.5697	2.6547	1.0981	1.0956	2.2196	2.3067	2.2196	2.3067
C5	3.6940	2.6294	1.5791	1.5697		2.1897	2.2034	2.2214	2.2924	1.0981	1.0956	2.6922	3.1543
C6	3.6940	2.6294	1.5791	1.5697	2.1897		2.2034	2.2214	2.2924	2.6922	3.1543	1.0981	1.0956
H7	3.2348	2.1143	1.0996	2.6547	2.2034	2.2034		2.7286	3.7359	3.0905	2.5089	3.0905	2.5089
H8	5.3491	4.1578	2.7025	1.0981	2.2214	2.2214	2.7286		1.7860	3.1052	2.5480	3.1052	2.5480
H9	5.3736	4.3260	3.1490	1.0956	2.2924	2.2924	3.7359	1.7860		2.5307	2.9868	2.5307	2.9868
H10	3.5886	2.7636	2.2178	2.2196	1.0981	2.6922	3.0905	3.1052	2.5307		1.7907	2.7593	3.7725
H11	4.2650	3.2605	2.2962	2.3067	1.0956	3.1543	2.5089	2.5480	2.9868	1.7907		3.7725	3.9957
H12	3.5886	2.7636	2.2178	2.2196	2.6922	1.0981	3.0905	3.1052	2.5307	2.7593	3.7725		1.7907
H13	4.2650	3.2605	2.2962	2.3067	3.1543	1.0956	2.5089	2.5480	2.9868	3.7725	3.9957	1.7907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	177.328	C2	C3	C5	119.200
C2	C3	C6	119.200	C2	C3	H7	109.981
C3	C5	C4	87.997	C3	C5	H10	110.583
C3	C5	H11	117.148	C3	C6	C4	87.997
C3	C6	H12	110.583	C3	C6	H13	117.148
C4	C5	H10	111.381	C4	C5	H11	118.797
C4	C6	H12	111.381	C4	C6	H13	118.797
C5	C3	C6	87.790	C5	C3	H7	109.373
C5	C4	C6	88.454	C5	C4	H8	111.524
C5	C4	H9	117.549	C6	C3	H7	109.373
C6	C4	H8	111.524	C6	C4	H9	117.549
H8	C4	H9	109.004	H10	C5	H11	109.434
H12	C6	H13	109.434

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

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

using model chemistry: MP2=FULL/6-31G

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)