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	hartrees
Energy at 0K	-245.192822
Energy at 298.15K	-245.200457
Nuclear repulsion energy	205.672379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3551	3156	3.01
2	A'	3544	3151	0.08
3	A'	3444	3061	0.37
4	A'	3425	3044	0.69
5	A'	3417	3037	1.04
6	A'	2107	1873	39.64
7	A'	1707	1517	0.57
8	A'	1688	1500	0.22
9	A'	1509	1341	0.95
10	A'	1440	1280	8.12
11	A'	1366	1214	0.12
12	A'	1238	1100	0.24
13	A'	1160	1031	0.07
14	A'	1068	949	0.45
15	A'	953	847	0.83
16	A'	824	732	1.15
17	A'	663	590	0.60
18	A'	516	458	0.32
19	A'	242	215	1.36
20	A'	100	89	1.19
21	A"	3547	3153	0.53
22	A"	3419	3039	1.80
23	A"	1685	1497	0.18
24	A"	1455	1293	0.45
25	A"	1412	1255	0.02
26	A"	1393	1238	0.02
27	A"	1360	1209	0.00
28	A"	1187	1055	0.00
29	A"	1089	968	0.01
30	A"	1062	944	0.11
31	A"	865	769	0.47
32	A"	535	475	0.01
33	A"	180	160	2.75

Atom	x (Å)	y (Å)	z (Å)
N1	1.700	2.159	0.000
C2	0.746	1.388	0.000
C3	-0.404	0.414	0.000
C4	-0.774	-1.771	0.000
C5	-0.404	-0.718	1.110
C6	-0.404	-0.718	-1.110
H7	-1.360	0.977	0.000
H8	-1.849	-2.024	0.000
H9	-0.182	-2.704	0.000
H10	0.602	-0.885	1.534
H11	-1.132	-0.581	1.930
H12	0.602	-0.885	-1.534
H13	-1.132	-0.581	-1.930

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.2268	2.7339	4.6441	3.7329	3.7329	3.2797	5.4855	5.2141	3.5810	4.3879	3.5810	4.3879
C2	1.2268		1.5072	3.5056	2.6433	2.6433	2.1450	4.2862	4.1952	2.7456	3.3359	2.7456	3.3359
C3	2.7339	1.5072		2.2160	1.5847	1.5847	1.1091	2.8333	3.1252	2.2476	2.2903	2.2476	2.2903
C4	4.6441	3.5056	2.2160		1.5744	1.5744	2.8102	1.1046	1.1045	2.2435	2.2959	2.2435	2.2959
C5	3.7329	2.6433	1.5847	1.5744		2.2196	2.2397	2.2416	2.2860	1.1049	1.1050	2.8340	3.1290
C6	3.7329	2.6433	1.5847	1.5744	2.2196		2.2397	2.2416	2.2860	2.8340	3.1290	1.1049	1.1050
H7	3.2797	2.1450	1.1091	2.8102	2.2397	2.2397		3.0404	3.8647	3.1093	2.4914	3.1093	2.4914
H8	5.4855	4.2862	2.8333	1.1046	2.2416	2.2416	3.0404		1.8010	3.1080	2.5144	3.1080	2.5144
H9	5.2141	4.1952	3.1252	1.1045	2.2860	2.2860	3.8647	1.8010		2.5054	3.0223	2.5054	3.0223
H10	3.5810	2.7456	2.2476	2.2435	1.1049	2.8340	3.1093	3.1080	2.5054		1.8040	3.0686	3.8861
H11	4.3879	3.3359	2.2903	2.2959	1.1050	3.1290	2.4914	2.5144	3.0223	1.8040		3.8861	3.8609
H12	3.5810	2.7456	2.2476	2.2435	2.8340	1.1049	3.1093	3.1080	2.5054	3.0686	3.8861		1.8040
H13	4.3879	3.3359	2.2903	2.2959	3.1290	1.1050	2.4914	2.5144	3.0223	3.8861	3.8609	1.8040

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.699	C2	C3	C5	117.476
C2	C3	C6	117.476	C2	C3	H7	109.196
C3	C5	C4	89.091	C3	C5	H10	112.143
C3	C5	H11	115.599	C3	C6	C4	89.091
C3	C6	H12	112.143	C3	C6	H13	115.599
C4	C5	H10	112.545	C4	C5	H11	116.852
C4	C6	H12	112.545	C4	C6	H13	116.852
C5	C3	C6	88.906	C5	C3	H7	111.266
C5	C4	C6	89.646	C5	C4	H8	112.415
C5	C4	H9	116.049	C6	C3	H7	111.266
C6	C4	H8	112.415	C6	C4	H9	116.049
H8	C4	H9	109.228	H10	C5	H11	109.435
H12	C6	H13	109.435

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: MP2=FULL/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)