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	hartrees
Energy at 0K	-248.735780
Energy at 298.15K	-248.743707
Nuclear repulsion energy	209.305395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3041	40.10
2	A'	3150	3022	9.76
3	A'	3108	2982	4.86
4	A'	3100	2974	2.52
5	A'	3090	2964	26.91
6	A'	2320	2226	1.79
7	A'	1515	1454	0.79
8	A'	1484	1424	3.67
9	A'	1373	1317	3.40
10	A'	1289	1237	0.54
11	A'	1245	1194	0.07
12	A'	1138	1092	0.80
13	A'	1095	1051	0.55
14	A'	975	935	0.44
15	A'	921	884	1.75
16	A'	755	724	1.47
17	A'	585	561	0.42
18	A'	523	501	0.68
19	A'	275	264	1.19
20	A'	139	133	2.93
21	A"	3161	3033	16.24
22	A"	3095	2970	38.34
23	A"	1479	1419	1.20
24	A"	1291	1239	0.91
25	A"	1266	1214	0.25
26	A"	1254	1203	0.05
27	A"	1211	1162	0.10
28	A"	1054	1011	0.05
29	A"	961	922	0.16
30	A"	948	909	1.76
31	A"	793	761	0.51
32	A"	527	506	0.01
33	A"	178	171	4.09

Atom	x (Å)	y (Å)	z (Å)
N1	1.649	2.132	0.000
C2	0.754	1.375	0.000
C3	-0.347	0.393	0.000
C4	-0.909	-1.695	0.000
C5	-0.347	-0.730	1.085
C6	-0.347	-0.730	-1.085
H7	-1.309	0.935	0.000
H8	-2.013	-1.698	0.000
H9	-0.546	-2.736	0.000
H10	0.687	-0.997	1.366
H11	-0.940	-0.552	1.997
H12	0.687	-0.997	-1.366
H13	-0.940	-0.552	-1.997

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1726	2.6471	4.6030	3.6542	3.6542	3.1912	5.2992	5.3395	3.5469	4.2298	3.5469	4.2298
C2	1.1726		1.4747	3.4909	2.6113	2.6113	2.1092	4.1349	4.3108	2.7375	3.2505	2.7375	3.2505
C3	2.6471	1.4747		2.1624	1.5618	1.5618	1.1040	2.6739	3.1351	2.2059	2.2872	2.2059	2.2872
C4	4.6030	3.4909	2.1624		1.5567	1.5567	2.6600	1.1045	1.1021	2.2133	2.3010	2.2133	2.3010
C5	3.6542	2.6113	1.5618	1.5567		2.1697	2.2080	2.2114	2.2886	1.1037	1.1023	2.6730	3.1431
C6	3.6542	2.6113	1.5618	1.5567	2.1697		2.2080	2.2114	2.2886	2.6730	3.1431	1.1037	1.1023
H7	3.1912	2.1092	1.1040	2.6600	2.2080	2.2080		2.7253	3.7489	3.0951	2.5165	3.0951	2.5165
H8	5.2992	4.1349	2.6739	1.1045	2.2114	2.2114	2.7253		1.7972	3.1060	2.5402	3.1060	2.5402
H9	5.3395	4.3108	3.1351	1.1021	2.2886	2.2886	3.7489	1.7972		2.5314	2.9851	2.5314	2.9851
H10	3.5469	2.7375	2.2059	2.2133	1.1037	2.6730	3.0951	3.1060	2.5314		1.8004	2.7317	3.7617
H11	4.2298	3.2505	2.2872	2.3010	1.1023	3.1431	2.5165	2.5402	2.9851	1.8004		3.7617	3.9933
H12	3.5469	2.7375	2.2059	2.2133	2.6730	1.1037	3.0951	3.1060	2.5314	2.7317	3.7617		1.8004
H13	4.2298	3.2505	2.2872	2.3010	3.1431	1.1023	2.5165	2.5402	2.9851	3.7617	3.9933	1.8004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.504	C2	C3	C5	118.599
C2	C3	C6	118.599	C2	C3	H7	108.904
C3	C5	C4	87.803	C3	C5	H10	110.525
C3	C5	H11	117.258	C3	C6	C4	87.803
C3	C6	H12	110.525	C3	C6	H13	117.258
C4	C5	H10	111.461	C4	C5	H11	118.858
C4	C6	H12	111.461	C4	C6	H13	118.858
C5	C3	C6	87.993	C5	C3	H7	110.669
C5	C4	C6	88.358	C5	C4	H8	111.266
C5	C4	H9	117.790	C6	C3	H7	110.669
C6	C4	H8	111.266	C6	C4	H9	117.790
H8	C4	H9	109.069	H10	C5	H11	109.410
H12	C6	H13	109.410

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: QCISD/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)