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	hartrees
Energy at 0K	-249.288400
Energy at 298.15K	-249.296138
HF Energy	-249.288400
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3101	3040	55.37
2	A'	3076	3016	12.49
3	A'	3037	2978	1.81
4	A'	3024	2965	29.91
5	A'	3022	2963	13.17
6	A'	2278	2233	14.94
7	A'	1508	1479	0.86
8	A'	1487	1457	2.85
9	A'	1343	1317	1.61
10	A'	1264	1240	0.65
11	A'	1224	1200	0.17
12	A'	1115	1093	2.24
13	A'	1053	1033	0.05
14	A'	944	926	0.60
15	A'	884	867	1.48
16	A'	744	729	1.41
17	A'	581	570	1.04
18	A'	521	510	0.59
19	A'	253	248	1.50
20	A'	118	116	2.68
21	A"	3094	3033	15.06
22	A"	3033	2974	59.10
23	A"	1478	1449	0.86
24	A"	1265	1240	1.13
25	A"	1242	1217	0.37
26	A"	1227	1203	0.08
27	A"	1192	1169	0.44
28	A"	1012	993	0.15
29	A"	933	915	0.15
30	A"	928	910	1.69
31	A"	783	768	1.02
32	A"	527	517	0.00
33	A"	171	168	4.31

Atom	x (Å)	y (Å)	z (Å)
N1	1.642	2.114	0.000
C2	0.737	1.371	0.000
C3	-0.356	0.406	0.000
C4	-0.863	-1.707	0.000
C5	-0.356	-0.721	1.089
C6	-0.356	-0.721	-1.089
H7	-1.316	0.941	0.000
H8	-1.959	-1.782	0.000
H9	-0.438	-2.718	0.000
H10	0.669	-0.953	1.408
H11	-0.981	-0.548	1.974
H12	0.669	-0.953	-1.408
H13	-0.981	-0.548	-1.974

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1716	2.6283	4.5685	3.6350	3.6350	3.1822	5.3056	5.2608	3.5119	4.2263	3.5119	4.2263
C2	1.1716		1.4571	3.4680	2.5986	2.5986	2.0971	4.1481	4.2541	2.7174	3.2444	2.7174	3.2444
C3	2.6283	1.4571		2.1726	1.5670	1.5670	1.0996	2.7129	3.1252	2.2083	2.2796	2.2083	2.2796
C4	4.5685	3.4680	2.1726		1.5536	1.5536	2.6863	1.0989	1.0971	2.2126	2.2913	2.2126	2.2913
C5	3.6350	2.5986	1.5670	1.5536		2.1773	2.2071	2.2097	2.2760	1.0974	1.0971	2.7083	3.1301
C6	3.6350	2.5986	1.5670	1.5536	2.1773		2.2071	2.2097	2.2760	2.7083	3.1301	1.0974	1.0971
H7	3.1822	2.0971	1.0996	2.6863	2.2071	2.2071		2.7983	3.7632	3.0835	2.4954	3.0835	2.4954
H8	5.3056	4.1481	2.7129	1.0989	2.2097	2.2097	2.7983		1.7859	3.0944	2.5249	3.0944	2.5249
H9	5.2608	4.2541	3.1252	1.0971	2.2760	2.2760	3.7632	1.7859		2.5147	2.9828	2.5147	2.9828
H10	3.5119	2.7174	2.2083	2.2126	1.0974	2.7083	3.0835	3.0944	2.5147		1.7897	2.8157	3.7838
H11	4.2263	3.2444	2.2796	2.2913	1.0971	3.1301	2.4954	2.5249	2.9828	1.7897		3.7838	3.9472
H12	3.5119	2.7174	2.2083	2.2126	2.7083	1.0974	3.0835	3.0944	2.5147	2.8157	3.7838		1.7897
H13	4.2263	3.2444	2.2796	2.2913	3.1301	1.0971	2.4954	2.5249	2.9828	3.7838	3.9472	1.7897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	175.882	C2	C3	C5	118.596
C2	C3	C6	118.596	C2	C3	H7	109.251
C3	C5	C4	88.330	C3	C5	H10	110.572
C3	C5	H11	116.865	C3	C6	C4	88.330
C3	C6	H12	110.572	C3	C6	H13	116.865
C4	C5	H10	111.724	C4	C5	H11	118.863
C4	C6	H12	111.724	C4	C6	H13	118.863
C5	C3	C6	88.195	C5	C3	H7	110.344
C5	C4	C6	88.930	C5	C4	H8	111.473
C5	C4	H9	117.567	C6	C3	H7	110.344
C6	C4	H8	111.473	C6	C4	H9	117.567
H8	C4	H9	108.715	H10	C5	H11	109.117
H12	C6	H13	109.117

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: B97D3/6-31G*

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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Number	Element	Mulliken
1	N	-0.472
2	C	0.348
3	C	-0.192
4	C	-0.291
5	C	-0.280
6	C	-0.280
7	H	0.188
8	H	0.155
9	H	0.158
10	H	0.170
11	H	0.163
12	H	0.170
13	H	0.163

	x	y	z	Total
	-2.908	-2.976	0.000	4.161
CHELPG
AIM
ESP

	x	y	z
x	8.116	1.925	0.000
y	1.925	8.812	0.000
z	0.000	0.000	6.919

<r²>	168.713
(<r²>)^1/2	12.989

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)