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	hartrees
Energy at 0K	-248.884198
Energy at 298.15K	-248.892195
HF Energy	-247.883658
Nuclear repulsion energy	210.927072

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3032	34.06
2	A'	3178	3015	8.97
3	A'	3126	2965	4.12
4	A'	3116	2956	1.14
5	A'	3113	2953	23.51
6	A'	2196	2083	0.05
7	A'	1533	1455	1.20
8	A'	1508	1430	5.31
9	A'	1378	1307	2.84
10	A'	1291	1224	1.55
11	A'	1258	1194	0.13
12	A'	1147	1088	1.24
13	A'	1105	1048	0.15
14	A'	985	934	0.66
15	A'	930	883	1.75
16	A'	769	729	1.20
17	A'	585	555	0.49
18	A'	528	501	0.71
19	A'	291	276	0.77
20	A'	149	141	3.28
21	A"	3187	3024	16.99
22	A"	3116	2955	33.59
23	A"	1500	1423	2.11
24	A"	1295	1228	2.78
25	A"	1267	1202	0.56
26	A"	1257	1192	0.16
27	A"	1218	1155	0.48
28	A"	1053	999	0.02
29	A"	970	920	0.37
30	A"	959	909	2.20
31	A"	808	767	1.02
32	A"	532	504	0.00
33	A"	178	168	3.99

Atom	x (Å)	y (Å)	z (Å)
N1	1.653	2.108	0.000
C2	0.749	1.358	0.000
C3	-0.338	0.393	0.000
C4	-0.935	-1.666	0.000
C5	-0.338	-0.728	1.075
C6	-0.338	-0.728	-1.075
H7	-1.300	0.915	0.000
H8	-2.027	-1.613	0.000
H9	-0.622	-2.712	0.000
H10	0.689	-1.012	1.318
H11	-0.899	-0.545	1.993
H12	0.689	-1.012	-1.318
H13	-0.899	-0.545	-1.993

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1746	2.6280	4.5764	3.6282	3.6282	3.1848	5.2332	5.3297	3.5216	4.1865	3.5216	4.1865
C2	1.1746		1.4537	3.4619	2.5866	2.5866	2.0959	4.0660	4.2949	2.7131	3.2112	2.7131	3.2112
C3	2.6280	1.4537		2.1442	1.5530	1.5530	1.0941	2.6220	3.1178	2.1833	2.2729	2.1833	2.2729
C4	4.5764	3.4619	2.1442		1.5462	1.5462	2.6071	1.0936	1.0911	2.1912	2.2865	2.1912	2.2865
C5	3.6282	2.5866	1.5530	1.5462		2.1490	2.1862	2.1884	2.2737	1.0931	1.0915	2.6190	3.1234
C6	3.6282	2.5866	1.5530	1.5462	2.1490		2.1862	2.1884	2.2737	2.6190	3.1234	1.0931	1.0915
H7	3.1848	2.0959	1.0941	2.6071	2.1862	2.1862		2.6302	3.6895	3.0669	2.5027	3.0669	2.5027
H8	5.2332	4.0660	2.6220	1.0936	2.1884	2.1884	2.6302		1.7839	3.0780	2.5260	3.0780	2.5260
H9	5.3297	4.2949	3.1178	1.0911	2.2737	2.2737	3.6895	1.7839		2.5188	2.9564	2.5188	2.9564
H10	3.5216	2.7131	2.1833	2.1912	1.0931	2.6190	3.0669	3.0780	2.5188		1.7877	2.6358	3.7014
H11	4.1865	3.2112	2.2729	2.2865	1.0915	3.1234	2.5027	2.5260	2.9564	1.7877		3.7014	3.9852
H12	3.5216	2.7131	2.1833	2.1912	2.6190	1.0931	3.0669	3.0780	2.5188	2.6358	3.7014		1.7877
H13	4.1865	3.2112	2.2729	2.2865	3.1234	1.0915	2.5027	2.5260	2.9564	3.7014	3.9852	1.7877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.029	C2	C3	C5	118.652
C2	C3	C6	118.652	C2	C3	H7	109.892
C3	C5	C4	87.552	C3	C5	H10	109.977
C3	C5	H11	117.453	C3	C6	C4	87.552
C3	C6	H12	109.977	C3	C6	H13	117.453
C4	C5	H10	111.083	C4	C5	H11	119.190
C4	C6	H12	111.083	C4	C6	H13	119.190
C5	C3	C6	87.558	C5	C3	H7	110.149
C5	C4	C6	88.043	C5	C4	H8	110.827
C5	C4	H9	118.080	C6	C3	H7	110.149
C6	C4	H8	110.827	C6	C4	H9	118.080
H8	C4	H9	109.479	H10	C5	H11	109.841
H12	C6	H13	109.841

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: MP2=FULL/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=FULL/6-311G**

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)