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	hartrees
Energy at 0K	-248.719964
Energy at 298.15K	-248.727934
HF Energy	-247.875281
Nuclear repulsion energy	210.659089

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3031	36.88
2	A'	3170	3012	8.34
3	A'	3119	2964	3.78
4	A'	3112	2957	3.36
5	A'	3108	2954	23.11
6	A'	2187	2078	0.04
7	A'	1553	1476	1.34
8	A'	1527	1451	6.60
9	A'	1391	1322	2.15
10	A'	1294	1230	3.20
11	A'	1262	1199	0.05
12	A'	1154	1096	2.00
13	A'	1105	1050	0.15
14	A'	983	934	0.94
15	A'	926	880	2.18
16	A'	769	731	1.59
17	A'	588	558	0.72
18	A'	528	502	0.91
19	A'	286	272	0.78
20	A'	147	140	3.26
21	A"	3181	3023	15.59
22	A"	3111	2956	37.56
23	A"	1517	1442	3.83
24	A"	1298	1233	4.10
25	A"	1270	1206	0.73
26	A"	1262	1200	0.16
27	A"	1221	1161	0.70
28	A"	1053	1001	0.00
29	A"	971	923	0.63
30	A"	959	911	2.61
31	A"	807	767	1.45
32	A"	530	503	0.01
33	A"	177	168	3.98

Atom	x (Å)	y (Å)	z (Å)
N1	1.676	2.079	0.000
C2	0.751	1.357	0.000
C3	-0.349	0.403	0.000
C4	-0.923	-1.669	0.000
C5	-0.349	-0.719	1.078
C6	-0.349	-0.719	-1.078
H7	-1.302	0.941	0.000
H8	-2.016	-1.675	0.000
H9	-0.563	-2.700	0.000
H10	0.671	-0.987	1.365
H11	-0.941	-0.531	1.975
H12	0.671	-0.987	-1.365
H13	-0.941	-0.531	-1.975

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1739	2.6285	4.5611	3.6175	3.6175	3.1881	5.2653	5.2774	3.5033	4.1905	3.5033	4.1905
C2	1.1739		1.4555	3.4579	2.5838	2.5838	2.0944	4.1043	4.2639	2.7132	3.2132	2.7132	3.2132
C3	2.6285	1.4555		2.1502	1.5552	1.5552	1.0946	2.6641	3.1101	2.1987	2.2636	2.1987	2.2636
C4	4.5611	3.4579	2.1502		1.5475	1.5475	2.6375	1.0931	1.0916	2.2065	2.2801	2.2065	2.2801
C5	3.6175	2.5838	1.5552	1.5475		2.1551	2.1962	2.2036	2.2655	1.0927	1.0918	2.6604	3.1155
C6	3.6175	2.5838	1.5552	1.5475	2.1551		2.1962	2.2036	2.2655	2.6604	3.1155	1.0927	1.0918
H7	3.1881	2.0944	1.0946	2.6375	2.1962	2.1962		2.7115	3.7149	3.0775	2.4895	3.0775	2.4895
H8	5.2653	4.1043	2.6641	1.0931	2.2036	2.2036	2.7115		1.7780	3.0912	2.5234	3.0912	2.5234
H9	5.2774	4.2639	3.1101	1.0916	2.2655	2.2655	3.7149	1.7780		2.5139	2.9581	2.5139	2.9581
H10	3.5033	2.7132	2.1987	2.2065	1.0927	2.6604	3.0775	3.0912	2.5139		1.7827	2.7301	3.7368
H11	4.1905	3.2132	2.2636	2.2801	1.0918	3.1155	2.4895	2.5234	2.9581	1.7827		3.7368	3.9508
H12	3.5033	2.7132	2.1987	2.2065	2.6604	1.0927	3.0775	3.0912	2.5139	2.7301	3.7368		1.7827
H13	4.1905	3.2132	2.2636	2.2801	3.1155	1.0918	2.4895	2.5234	2.9581	3.7368	3.9508	1.7827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	177.037	C2	C3	C5	118.196
C2	C3	C6	118.196	C2	C3	H7	109.620
C3	C5	C4	87.738	C3	C5	H10	111.065
C3	C5	H11	116.465	C3	C6	C4	87.738
C3	C6	H12	111.065	C3	C6	H13	116.465
C4	C5	H10	112.245	C4	C5	H11	118.497
C4	C6	H12	112.245	C4	C6	H13	118.497
C5	C3	C6	87.715	C5	C3	H7	110.758
C5	C4	C6	88.265	C5	C4	H8	111.981
C5	C4	H9	117.237	C6	C3	H7	110.758
C6	C4	H8	111.981	C6	C4	H9	117.237
H8	C4	H9	108.948	H10	C5	H11	109.382
H12	C6	H13	109.382

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)