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	hartrees
Energy at 0K	-248.687577
Energy at 298.15K	-248.695557
HF Energy	-247.839310
Nuclear repulsion energy	210.888463

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	3036	33.63
2	A'	3224	3019	7.64
3	A'	3166	2965	4.89
4	A'	3161	2960	6.92
5	A'	3158	2958	17.73
6	A'	2204	2064	0.07
7	A'	1570	1470	0.94
8	A'	1545	1447	4.06
9	A'	1398	1309	2.99
10	A'	1318	1234	0.68
11	A'	1276	1195	0.13
12	A'	1165	1091	1.52
13	A'	1112	1042	0.10
14	A'	994	931	0.52
15	A'	941	881	1.96
16	A'	775	726	1.01
17	A'	591	554	0.55
18	A'	524	491	0.65
19	A'	286	268	1.02
20	A'	147	138	3.49
21	A"	3234	3028	15.08
22	A"	3161	2960	33.67
23	A"	1537	1440	0.69
24	A"	1321	1237	1.66
25	A"	1293	1211	0.36
26	A"	1283	1202	0.06
27	A"	1240	1161	0.36
28	A"	1067	999	0.00
29	A"	980	918	0.31
30	A"	971	909	1.85
31	A"	817	765	1.27
32	A"	520	487	0.00
33	A"	174	163	4.49

Atom	x (Å)	y (Å)	z (Å)
N1	1.649	2.123	0.000
C2	0.745	1.361	0.000
C3	-0.340	0.388	0.000
C4	-0.925	-1.672	0.000
C5	-0.340	-0.731	1.073
C6	-0.340	-0.731	-1.073
H7	-1.299	0.909	0.000
H8	-2.014	-1.637	0.000
H9	-0.602	-2.710	0.000
H10	0.683	-1.009	1.327
H11	-0.904	-0.551	1.986
H12	0.683	-1.009	-1.327
H13	-0.904	-0.551	-1.986

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1821	2.6389	4.5851	3.6400	3.6400	3.1879	5.2493	5.3318	3.5360	4.1963	3.5360	4.1963
C2	1.1821		1.4571	3.4622	2.5892	2.5892	2.0932	4.0745	4.2886	2.7170	3.2121	2.7170	3.2121
C3	2.6389	1.4571		2.1415	1.5505	1.5505	1.0912	2.6278	3.1099	2.1815	2.2680	2.1815	2.2680
C4	4.5851	3.4622	2.1415		1.5426	1.5426	2.6076	1.0899	1.0879	2.1875	2.2805	2.1875	2.2805
C5	3.6400	2.5892	1.5505	1.5426		2.1464	2.1818	2.1857	2.2672	1.0895	1.0881	2.6239	3.1159
C6	3.6400	2.5892	1.5505	1.5426	2.1464		2.1818	2.1857	2.2672	2.6239	3.1159	1.0895	1.0881
H7	3.1879	2.0932	1.0912	2.6076	2.1818	2.1818		2.6444	3.6859	3.0603	2.4959	3.0603	2.4959
H8	5.2493	4.0745	2.6278	1.0899	2.1857	2.1857	2.6444		1.7741	3.0707	2.5211	3.0707	2.5211
H9	5.3318	4.2886	3.1099	1.0879	2.2672	2.2672	3.6859	1.7741		2.5114	2.9496	2.5114	2.9496
H10	3.5360	2.7170	2.1815	2.1875	1.0895	2.6239	3.0603	3.0707	2.5114		1.7779	2.6546	3.7019
H11	4.1963	3.2121	2.2680	2.2805	1.0881	3.1159	2.4959	2.5211	2.9496	1.7779		3.7019	3.9717
H12	3.5360	2.7170	2.1815	2.1875	2.6239	1.0895	3.0603	3.0707	2.5114	2.6546	3.7019		1.7779
H13	4.1963	3.2121	2.2680	2.2805	3.1159	1.0881	2.4959	2.5211	2.9496	3.7019	3.9717	1.7779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.235	C2	C3	C5	118.804
C2	C3	C6	118.804	C2	C3	H7	109.620
C3	C5	C4	87.633	C3	C5	H10	110.227
C3	C5	H11	117.458	C3	C6	C4	87.633
C3	C6	H12	110.227	C3	C6	H13	117.458
C4	C5	H10	111.255	C4	C5	H11	119.190
C4	C6	H12	111.255	C4	C6	H13	119.190
C5	C3	C6	87.604	C5	C3	H7	110.144
C5	C4	C6	88.164	C5	C4	H8	111.082
C5	C4	H9	118.023	C6	C3	H7	110.144
C6	C4	H8	111.082	C6	C4	H9	118.023
H8	C4	H9	109.104	H10	C5	H11	109.470
H12	C6	H13	109.470

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: MP2/6-31G**

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: MP2/6-31G**

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)