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	hartrees
Energy at 0K	-248.676842
Energy at 298.15K	-248.684788
Nuclear repulsion energy	210.314785

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3016	42.73
2	A'	3148	2998	9.90
3	A'	3107	2959	5.17
4	A'	3103	2955	0.86
5	A'	3096	2948	26.03
6	A'	2340	2228	2.73
7	A'	1567	1493	0.73
8	A'	1541	1467	4.18
9	A'	1407	1340	3.08
10	A'	1319	1256	0.77
11	A'	1269	1208	0.12
12	A'	1167	1111	1.84
13	A'	1107	1054	0.33
14	A'	987	940	0.61
15	A'	934	889	2.60
16	A'	774	737	1.50
17	A'	600	571	0.55
18	A'	527	502	0.80
19	A'	277	264	1.57
20	A'	140	134	3.42
21	A"	3159	3008	16.37
22	A"	3101	2953	37.61
23	A"	1535	1462	1.67
24	A"	1321	1258	2.03
25	A"	1292	1230	0.26
26	A"	1283	1222	0.02
27	A"	1236	1177	0.30
28	A"	1068	1017	0.01
29	A"	980	933	0.41
30	A"	966	920	2.21
31	A"	817	778	1.04
32	A"	525	500	0.02
33	A"	177	169	4.90

Atom	x (Å)	y (Å)	z (Å)
N1	1.644	2.120	0.000
C2	0.750	1.367	0.000
C3	-0.349	0.394	0.000
C4	-0.895	-1.690	0.000
C5	-0.349	-0.724	1.081
C6	-0.349	-0.724	-1.081
H7	-1.306	0.930	0.000
H8	-1.991	-1.717	0.000
H9	-0.518	-2.718	0.000
H10	0.675	-0.982	1.375
H11	-0.947	-0.548	1.980
H12	0.675	-0.982	-1.375
H13	-0.947	-0.548	-1.980

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1689	2.6360	4.5779	3.6367	3.6367	3.1801	5.2850	5.2986	3.5286	4.2129	3.5286	4.2129
C2	1.1689		1.4673	3.4709	2.5974	2.5974	2.1011	4.1256	4.2768	2.7229	3.2350	2.7229	3.2350
C3	2.6360	1.4673		2.1540	1.5549	1.5549	1.0970	2.6744	3.1162	2.1983	2.2729	2.1983	2.2729
C4	4.5779	3.4709	2.1540		1.5486	1.5486	2.6520	1.0968	1.0950	2.2039	2.2868	2.2039	2.2868
C5	3.6367	2.5974	1.5549	1.5486		2.1611	2.1956	2.2025	2.2739	1.0961	1.0950	2.6731	3.1239
C6	3.6367	2.5974	1.5549	1.5486	2.1611		2.1956	2.2025	2.2739	2.6731	3.1239	1.0961	1.0950
H7	3.1801	2.1011	1.0970	2.6520	2.1956	2.1956		2.7342	3.7321	3.0776	2.4969	3.0776	2.4969
H8	5.2850	4.1256	2.6744	1.0968	2.2025	2.2025	2.7342		1.7814	3.0889	2.5257	3.0889	2.5257
H9	5.2986	4.2768	3.1162	1.0950	2.2739	2.2739	3.7321	1.7814		2.5154	2.9692	2.5154	2.9692
H10	3.5286	2.7229	2.1983	2.2039	1.0961	2.6731	3.0776	3.0889	2.5154		1.7851	2.7504	3.7524
H11	4.2129	3.2350	2.2729	2.2868	1.0950	3.1239	2.4969	2.5257	2.9692	1.7851		3.7524	3.9608
H12	3.5286	2.7229	2.1983	2.2039	2.6731	1.0961	3.0776	3.0889	2.5154	2.7504	3.7524		1.7851
H13	4.2129	3.2350	2.2729	2.2868	3.1239	1.0950	2.4969	2.5257	2.9692	3.7524	3.9608	1.7851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.568	C2	C3	C5	118.477
C2	C3	C6	118.477	C2	C3	H7	109.187
C3	C5	C4	87.903	C3	C5	H10	110.856
C3	C5	H11	117.065	C3	C6	C4	87.903
C3	C6	H12	110.856	C3	C6	H13	117.065
C4	C5	H10	111.744	C4	C5	H11	118.764
C4	C6	H12	111.744	C4	C6	H13	118.764
C5	C3	C6	88.044	C5	C3	H7	110.588
C5	C4	C6	88.492	C5	C4	H8	111.590
C5	C4	H9	117.638	C6	C3	H7	110.588
C6	C4	H8	111.590	C6	C4	H9	117.638
H8	C4	H9	108.734	H10	C5	H11	109.115
H12	C6	H13	109.115

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: QCISD/6-31G*

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: QCISD/6-31G*

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)