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	hartrees
Energy at 0K	-249.407166
Energy at 298.15K	-249.414897
Nuclear repulsion energy	209.060678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3052	3040	53.95
2	A'	3027	3015	11.73
3	A'	2995	2984	1.02
4	A'	2984	2972	32.67
5	A'	2980	2968	4.37
6	A'	2244	2235	13.01
7	A'	1475	1469	0.86
8	A'	1455	1449	3.27
9	A'	1317	1312	1.13
10	A'	1238	1233	0.89
11	A'	1199	1194	0.05
12	A'	1093	1088	1.53
13	A'	1029	1025	0.02
14	A'	919	916	0.67
15	A'	863	859	1.34
16	A'	730	727	1.63
17	A'	581	578	0.75
18	A'	513	511	0.84
19	A'	253	252	1.38
20	A'	119	119	2.57
21	A"	3043	3031	12.81
22	A"	2992	2980	55.58
23	A"	1447	1441	2.44
24	A"	1238	1234	1.86
25	A"	1222	1217	0.11
26	A"	1202	1197	0.39
27	A"	1171	1167	0.59
28	A"	993	989	0.13
29	A"	907	903	0.68
30	A"	899	895	1.34
31	A"	772	769	0.70
32	A"	524	522	0.01
33	A"	177	176	4.02

Atom	x (Å)	y (Å)	z (Å)
N1	1.619	2.136	0.000
C2	0.729	1.382	0.000
C3	-0.357	0.410	0.000
C4	-0.832	-1.731	0.000
C5	-0.357	-0.724	1.098
C6	-0.357	-0.724	-1.098
H7	-1.317	0.945	0.000
H8	-1.924	-1.854	0.000
H9	-0.367	-2.725	0.000
H10	0.662	-0.938	1.445
H11	-1.005	-0.559	1.967
H12	0.662	-0.938	-1.445
H13	-1.005	-0.559	-1.967

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1662	2.6237	4.5787	3.6456	3.6456	3.1682	5.3356	5.2511	3.5287	4.2447	3.5287	4.2447
C2	1.1662		1.4578	3.4830	2.6119	2.6119	2.0924	4.1844	4.2508	2.7338	3.2626	2.7338	3.2626
C3	2.6237	1.4578		2.1931	1.5783	1.5783	1.0997	2.7528	3.1343	2.2226	2.2863	2.2226	2.2863
C4	4.5787	3.4830	2.1931		1.5639	1.5639	2.7203	1.0986	1.0966	2.2247	2.2963	2.2247	2.2963
C5	3.6456	2.6119	1.5783	1.5639		2.1959	2.2170	2.2219	2.2820	1.0972	1.0967	2.7475	3.1371
C6	3.6456	2.6119	1.5783	1.5639	2.1959		2.2170	2.2219	2.2820	2.7475	3.1371	1.0972	1.0967
H7	3.1682	2.0924	1.0997	2.7203	2.2170	2.2170		2.8640	3.7909	3.0903	2.4959	3.0903	2.4959
H8	5.3356	4.1844	2.7528	1.0986	2.2219	2.2219	2.8640		1.7835	3.1004	2.5276	3.1004	2.5276
H9	5.2511	4.2508	3.1343	1.0966	2.2820	2.2820	3.7909	1.7835		2.5180	2.9942	2.5180	2.9942
H10	3.5287	2.7338	2.2226	2.2247	1.0972	2.7475	3.0903	3.1004	2.5180		1.7876	2.8893	3.8160
H11	4.2447	3.2626	2.2863	2.2963	1.0967	3.1371	2.4959	2.5276	2.9942	1.7876		3.8160	3.9338
H12	3.5287	2.7338	2.2226	2.2247	2.7475	1.0972	3.0903	3.1004	2.5180	2.8893	3.8160		1.7876
H13	4.2447	3.2626	2.2863	2.2963	3.1371	1.0967	2.4959	2.5276	2.9942	3.8160	3.9338	1.7876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.435	C2	C3	C5	118.642
C2	C3	C6	118.642	C2	C3	H7	108.993
C3	C5	C4	88.523	C3	C5	H10	111.072
C3	C5	H11	116.298	C3	C6	C4	88.523
C3	C6	H12	111.072	C3	C6	H13	116.298
C4	C5	H10	112.253	C4	C5	H11	118.273
C4	C6	H12	112.253	C4	C6	H13	118.273
C5	C3	C6	88.160	C5	C3	H7	110.483
C5	C4	C6	89.190	C5	C4	H8	111.943
C5	C4	H9	117.042	C6	C3	H7	110.483
C6	C4	H8	111.943	C6	C4	H9	117.042
H8	C4	H9	108.670	H10	C5	H11	109.142
H12	C6	H13	109.142

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: BLYP/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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Number	Element	Mulliken
1	N	-0.193
2	C	0.042
3	C	-0.185
4	C	-0.220
5	C	-0.159
6	C	-0.159
7	H	0.148
8	H	0.114
9	H	0.117
10	H	0.126
11	H	0.122
12	H	0.126
13	H	0.122

	x	y	z	Total
	-2.864	-2.979	0.000	4.132
CHELPG
AIM
ESP

	x	y	z
x	8.551	1.938	0.000
y	1.938	9.570	0.000
z	0.000	0.000	7.677

<r²>	160.960
(<r²>)^1/2	12.687

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: BLYP/6-311G**

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)