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	hartrees
Energy at 0K	-248.945175
Energy at 298.15K	-248.953096
Nuclear repulsion energy	211.328782

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	3037	25.19
2	A'	3170	3021	8.03
3	A'	3119	2973	2.49
4	A'	3107	2961	0.69
5	A'	3105	2959	22.58
6	A'	2181	2078	1.15
7	A'	1525	1453	1.36
8	A'	1501	1431	4.90
9	A'	1365	1301	2.69
10	A'	1274	1214	1.20
11	A'	1248	1190	0.10
12	A'	1135	1082	1.45
13	A'	1095	1043	0.05
14	A'	973	927	0.60
15	A'	918	875	1.47
16	A'	759	723	1.13
17	A'	575	548	0.60
18	A'	522	497	0.44
19	A'	275	262	1.22
20	A'	141	134	3.66
21	A"	3179	3029	15.66
22	A"	3107	2960	28.86
23	A"	1493	1422	2.38
24	A"	1279	1219	2.48
25	A"	1259	1200	0.23
26	A"	1246	1187	0.54
27	A"	1207	1150	0.44
28	A"	1041	992	0.00
29	A"	960	915	0.46
30	A"	946	902	1.89
31	A"	797	760	0.87
32	A"	524	500	0.00
33	A"	173	164	4.79

Atom	x (Å)	y (Å)	z (Å)
N1	1.653	2.098	0.000
C2	0.746	1.355	0.000
C3	-0.341	0.395	0.000
C4	-0.926	-1.667	0.000
C5	-0.341	-0.724	1.075
C6	-0.341	-0.724	-1.075
H7	-1.296	0.920	0.000
H8	-2.015	-1.628	0.000
H9	-0.601	-2.704	0.000
H10	0.683	-1.000	1.324
H11	-0.906	-0.543	1.985
H12	0.683	-1.000	-1.324
H13	-0.906	-0.543	-1.985

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1723	2.6218	4.5634	3.6184	3.6184	3.1755	5.2286	5.3044	3.5056	4.1789	3.5056	4.1789
C2	1.1723		1.4499	3.4534	2.5801	2.5801	2.0881	4.0648	4.2761	2.7017	3.2049	2.7017	3.2049
C3	2.6218	1.4499		2.1433	1.5515	1.5515	1.0898	2.6263	3.1096	2.1785	2.2672	2.1785	2.2672
C4	4.5634	3.4534	2.1433		1.5450	1.5450	2.6126	1.0893	1.0867	2.1880	2.2815	2.1880	2.2815
C5	3.6184	2.5801	1.5515	1.5450		2.1496	2.1838	2.1855	2.2677	1.0889	1.0870	2.6226	3.1171
C6	3.6184	2.5801	1.5515	1.5450	2.1496		2.1838	2.1855	2.2677	2.6226	3.1171	1.0889	1.0870
H7	3.1755	2.0881	1.0898	2.6126	2.1838	2.1838		2.6475	3.6893	3.0581	2.4962	3.0581	2.4962
H8	5.2286	4.0648	2.6263	1.0893	2.1855	2.1855	2.6475		1.7761	3.0702	2.5198	3.0702	2.5198
H9	5.3044	4.2761	3.1096	1.0867	2.2677	2.2677	3.6893	1.7761		2.5111	2.9503	2.5111	2.9503
H10	3.5056	2.7017	2.1785	2.1880	1.0889	2.6226	3.0581	3.0702	2.5111		1.7808	2.6480	3.6994
H11	4.1789	3.2049	2.2672	2.2815	1.0870	3.1171	2.4962	2.5198	2.9503	1.7808		3.6994	3.9705
H12	3.5056	2.7017	2.1785	2.1880	2.6226	1.0889	3.0581	3.0702	2.5111	2.6480	3.6994		1.7808
H13	4.1789	3.2049	2.2672	2.2815	3.1171	1.0870	2.4962	2.5198	2.9503	3.6994	3.9705	1.7808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	177.927	C2	C3	C5	118.507
C2	C3	C6	118.507	C2	C3	H7	109.793
C3	C5	C4	87.604	C3	C5	H10	109.945
C3	C5	H11	117.382	C3	C6	C4	87.604
C3	C6	H12	109.945	C3	C6	H13	117.382
C4	C5	H10	111.160	C4	C5	H11	119.159
C4	C6	H12	111.160	C4	C6	H13	119.159
C5	C3	C6	87.693	C5	C3	H7	110.312
C5	C4	C6	88.160	C5	C4	H8	110.938
C5	C4	H9	117.965	C6	C3	H7	110.312
C6	C4	H8	110.938	C6	C4	H9	117.965
H8	C4	H9	109.417	H10	C5	H11	109.851
H12	C6	H13	109.851

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: MP2/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)