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	hartrees
Energy at 0K	-248.659712
Energy at 298.15K	-248.667695
Nuclear repulsion energy	210.860691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3212	3026	30.54
2	A'	3195	3010	7.12
3	A'	3140	2959	3.48
4	A'	3135	2954	14.81
5	A'	3134	2953	8.21
6	A'	2210	2082	0.04
7	A'	1576	1484	0.95
8	A'	1550	1461	5.11
9	A'	1405	1324	2.31
10	A'	1319	1242	1.40
11	A'	1276	1202	0.12
12	A'	1169	1102	2.21
13	A'	1116	1052	0.08
14	A'	997	939	0.73
15	A'	940	886	2.13
16	A'	780	735	1.33
17	A'	597	563	0.82
18	A'	528	497	0.72
19	A'	286	270	1.08
20	A'	146	138	3.43
21	A"	3205	3019	14.11
22	A"	3136	2955	30.98
23	A"	1543	1454	1.92
24	A"	1322	1246	2.73
25	A"	1294	1219	0.45
26	A"	1285	1211	0.08
27	A"	1240	1168	0.54
28	A"	1069	1007	0.00
29	A"	985	928	0.33
30	A"	976	919	2.36
31	A"	823	775	1.52
32	A"	527	497	0.01
33	A"	177	167	4.49

Atom	x (Å)	y (Å)	z (Å)
N1	1.649	2.118	0.000
C2	0.745	1.358	0.000
C3	-0.342	0.390	0.000
C4	-0.916	-1.673	0.000
C5	-0.342	-0.727	1.074
C6	-0.342	-0.727	-1.074
H7	-1.303	0.915	0.000
H8	-2.010	-1.657	0.000
H9	-0.579	-2.712	0.000
H10	0.682	-1.000	1.342
H11	-0.917	-0.547	1.985
H12	0.682	-1.000	-1.342
H13	-0.917	-0.547	-1.985

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1810	2.6357	4.5773	3.6347	3.6347	3.1876	5.2568	5.3187	3.5294	4.1981	3.5294	4.1981
C2	1.1810		1.4550	3.4564	2.5850	2.5850	2.0954	4.0837	4.2795	2.7137	3.2141	2.7137	3.2141
C3	2.6357	1.4550		2.1420	1.5501	1.5501	1.0950	2.6407	3.1113	2.1870	2.2695	2.1870	2.2695
C4	4.5773	3.4564	2.1420		1.5421	1.5421	2.6167	1.0937	1.0922	2.1929	2.2824	2.1929	2.2824
C5	3.6347	2.5850	1.5501	1.5421		2.1480	2.1850	2.1909	2.2689	1.0933	1.0924	2.6379	3.1180
C6	3.6347	2.5850	1.5501	1.5421	2.1480		2.1850	2.1909	2.2689	2.6379	3.1180	1.0933	1.0924
H7	3.1876	2.0954	1.0950	2.6167	2.1850	2.1850		2.6669	3.6983	3.0676	2.4955	3.0676	2.4955
H8	5.2568	4.0837	2.6407	1.0937	2.1909	2.1909	2.6669		1.7781	3.0789	2.5235	3.0789	2.5235
H9	5.3187	4.2795	3.1113	1.0922	2.2689	2.2689	3.6983	1.7781		2.5139	2.9567	2.5139	2.9567
H10	3.5294	2.7137	2.1870	2.1929	1.0933	2.6379	3.0676	3.0789	2.5139		1.7824	2.6830	3.7189
H11	4.1981	3.2141	2.2695	2.2824	1.0924	3.1180	2.4955	2.5235	2.9567	1.7824		3.7189	3.9706
H12	3.5294	2.7137	2.1870	2.1929	2.6379	1.0933	3.0676	3.0789	2.5139	2.6830	3.7189		1.7824
H13	4.1981	3.2141	2.2695	2.2824	3.1180	1.0924	2.4955	2.5235	2.9567	3.7189	3.9706	1.7824

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.391	C2	C3	C5	118.647
C2	C3	C6	118.647	C2	C3	H7	109.710
C3	C5	C4	87.690	C3	C5	H10	110.466
C3	C5	H11	117.317	C3	C6	C4	87.690
C3	C6	H12	110.466	C3	C6	H13	117.317
C4	C5	H10	111.492	C4	C5	H11	119.086
C4	C6	H12	111.492	C4	C6	H13	119.086
C5	C3	C6	87.714	C5	C3	H7	110.205
C5	C4	C6	88.283	C5	C4	H8	111.307
C5	C4	H9	117.910	C6	C3	H7	110.205
C6	C4	H8	111.307	C6	C4	H9	117.910
H8	C4	H9	108.865	H10	C5	H11	109.274
H12	C6	H13	109.274

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)