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	hartrees
Energy at 0K	-248.686450
Energy at 298.15K	-248.694379
Nuclear repulsion energy	209.606931

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3199	3047	29.30
2	A'	3182	3030	7.61
3	A'	3126	2977	4.40
4	A'	3118	2970	4.34
5	A'	3113	2965	20.94
6	A'	2180	2076	0.20
7	A'	1509	1437	1.04
8	A'	1479	1409	4.91
9	A'	1360	1295	2.56
10	A'	1276	1215	0.55
11	A'	1243	1184	0.11
12	A'	1133	1080	1.00
13	A'	1100	1048	0.30
14	A'	981	934	0.41
15	A'	923	879	1.43
16	A'	758	722	1.29
17	A'	578	551	0.62
18	A'	521	496	0.68
19	A'	282	268	0.69
20	A'	144	138	2.90
21	A"	3192	3040	14.82
22	A"	3116	2968	32.96
23	A"	1471	1401	1.59
24	A"	1280	1219	1.46
25	A"	1254	1195	0.43
26	A"	1244	1185	0.13
27	A"	1205	1148	0.25
28	A"	1047	998	0.02
29	A"	960	915	0.02
30	A"	952	906	2.13
31	A"	794	756	0.82
32	A"	523	498	0.04
33	A"	175	167	3.61

Atom	x (Å)	y (Å)	z (Å)
N1	1.660	2.129	0.000
C2	0.749	1.369	0.000
C3	-0.340	0.391	0.000
C4	-0.936	-1.677	0.000
C5	-0.340	-0.735	1.079
C6	-0.340	-0.735	-1.079
H7	-1.309	0.919	0.000
H8	-2.037	-1.630	0.000
H9	-0.619	-2.731	0.000
H10	0.695	-1.019	1.328
H11	-0.906	-0.552	2.006
H12	0.695	-1.019	-1.328
H13	-0.906	-0.552	-2.006

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1867	2.6499	4.6073	3.6559	3.6559	3.2063	5.2727	5.3679	3.5502	4.2181	3.5502	4.2181
C2	1.1867		1.4636	3.4809	2.6027	2.6027	2.1067	4.0933	4.3219	2.7325	3.2324	2.7325	3.2324
C3	2.6499	1.4636		2.1524	1.5593	1.5593	1.1033	2.6391	3.1345	2.1964	2.2871	2.1964	2.2871
C4	4.6073	3.4809	2.1524		1.5519	1.5519	2.6227	1.1027	1.1005	2.2043	2.3001	2.2043	2.3001
C5	3.6559	2.6027	1.5593	1.5519		2.1584	2.1993	2.2017	2.2866	1.1022	1.1008	2.6361	3.1415
C6	3.6559	2.6027	1.5593	1.5519	2.1584		2.1993	2.2017	2.2866	2.6361	3.1415	1.1022	1.1008
H7	3.2063	2.1067	1.1033	2.6227	2.1993	2.1993		2.6506	3.7145	3.0879	2.5192	3.0879	2.5192
H8	5.2727	4.0933	2.6391	1.1027	2.2017	2.2017	2.6506		1.7961	3.0994	2.5426	3.0994	2.5426
H9	5.3679	4.3219	3.1345	1.1005	2.2866	2.2866	3.7145	1.7961		2.5344	2.9758	2.5344	2.9758
H10	3.5502	2.7325	2.1964	2.2043	1.1022	2.6361	3.0879	3.0994	2.5344		1.8002	2.6568	3.7279
H11	4.2181	3.2324	2.2871	2.3001	1.1008	3.1415	2.5192	2.5426	2.9758	1.8002		3.7279	4.0111
H12	3.5502	2.7325	2.1964	2.2043	2.6361	1.1022	3.0879	3.0994	2.5344	2.6568	3.7279		1.8002
H13	4.2181	3.2324	2.2871	2.3001	3.1415	1.1008	2.5192	2.5426	2.9758	3.7279	4.0111	1.8002

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	177.943	C2	C3	C5	118.824
C2	C3	C6	118.824	C2	C3	H7	109.515
C3	C5	C4	87.547	C3	C5	H10	110.036
C3	C5	H11	117.540	C3	C6	C4	87.547
C3	C6	H12	110.036	C3	C6	H13	117.540
C4	C5	H10	111.173	C4	C5	H11	119.263
C4	C6	H12	111.173	C4	C6	H13	119.263
C5	C3	C6	87.591	C5	C3	H7	110.199
C5	C4	C6	88.119	C5	C4	H8	110.937
C5	C4	H9	118.106	C6	C3	H7	110.199
C6	C4	H8	110.937	C6	C4	H9	118.106
H8	C4	H9	109.218	H10	C5	H11	109.604
H12	C6	H13	109.604

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)