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	hartrees
Energy at 0K	-249.180893
Energy at 298.15K	-249.188648
Nuclear repulsion energy	210.039380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3072	3040	50.69
2	A'	3048	3016	12.18
3	A'	3009	2978	1.74
4	A'	2998	2967	30.99
5	A'	2996	2965	5.26
6	A'	2262	2238	14.56
7	A'	1475	1459	1.26
8	A'	1451	1436	5.10
9	A'	1322	1308	1.03
10	A'	1237	1225	1.82
11	A'	1207	1194	0.07
12	A'	1095	1084	2.05
13	A'	1061	1050	0.02
14	A'	947	937	1.12
15	A'	878	869	1.45
16	A'	737	729	1.57
17	A'	572	566	1.11
18	A'	520	515	0.79
19	A'	258	255	1.16
20	A'	122	121	2.67
21	A"	3063	3031	15.54
22	A"	3006	2974	53.63
23	A"	1443	1428	3.91
24	A"	1240	1227	2.74
25	A"	1217	1204	0.82
26	A"	1202	1190	0.29
27	A"	1173	1161	0.77
28	A"	1004	994	0.05
29	A"	932	923	0.02
30	A"	926	916	2.72
31	A"	771	763	1.13
32	A"	531	525	0.02
33	A"	174	173	3.91

Atom	x (Å)	y (Å)	z (Å)
N1	1.621	2.127	0.000
C2	0.731	1.373	0.000
C3	-0.348	0.402	0.000
C4	-0.862	-1.707	0.000
C5	-0.348	-0.725	1.087
C6	-0.348	-0.725	-1.087
H7	-1.314	0.933	0.000
H8	-1.960	-1.776	0.000
H9	-0.447	-2.724	0.000
H10	0.678	-0.961	1.404
H11	-0.967	-0.552	1.978
H12	0.678	-0.961	-1.404
H13	-0.967	-0.552	-1.978

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1671	2.6184	4.5674	3.6322	3.6322	3.1686	5.2973	5.2736	3.5210	4.2174	3.5210	4.2174
C2	1.1671		1.4515	3.4666	2.5970	2.5970	2.0913	4.1420	4.2626	2.7239	3.2399	2.7239	3.2399
C3	2.6184	1.4515		2.1698	1.5652	1.5652	1.1023	2.7095	3.1273	2.2092	2.2812	2.2092	2.2812
C4	4.5674	3.4666	2.1698		1.5518	1.5518	2.6784	1.1008	1.0987	2.2127	2.2928	2.2127	2.2928
C5	3.6322	2.5970	1.5652	1.5518		2.1732	2.2052	2.2101	2.2775	1.0996	1.0988	2.7037	3.1311
C6	3.6322	2.5970	1.5652	1.5518	2.1732		2.2052	2.2101	2.2775	2.7037	3.1311	1.0996	1.0988
H7	3.1686	2.0913	1.1023	2.6784	2.2052	2.2052		2.7855	3.7587	3.0865	2.4975	3.0865	2.4975
H8	5.2973	4.1420	2.7095	1.1008	2.2101	2.2101	2.7855		1.7856	3.0974	2.5294	3.0974	2.5294
H9	5.2736	4.2626	3.1273	1.0987	2.2775	2.2775	3.7587	1.7856		2.5186	2.9836	2.5186	2.9836
H10	3.5210	2.7239	2.2092	2.2127	1.0996	2.7037	3.0865	3.0974	2.5186		1.7897	2.8074	3.7826
H11	4.2174	3.2399	2.2812	2.2928	1.0988	3.1311	2.4975	2.5294	2.9836	1.7897		3.7826	3.9557
H12	3.5210	2.7239	2.2092	2.2127	2.7037	1.0996	3.0865	3.0974	2.5186	2.8074	3.7826		1.7897
H13	4.2174	3.2399	2.2812	2.2928	3.1311	1.0988	2.4975	2.5294	2.9836	3.7826	3.9557	1.7897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.282	C2	C3	C5	118.780
C2	C3	C6	118.780	C2	C3	H7	109.178
C3	C5	C4	88.236	C3	C5	H10	110.787
C3	C5	H11	116.718	C3	C6	C4	88.236
C3	C6	H12	110.787	C3	C6	H13	116.718
C4	C5	H10	112.006	C4	C5	H11	118.776
C4	C6	H12	112.006	C4	C6	H13	118.776
C5	C3	C6	87.932	C5	C3	H7	110.315
C5	C4	C6	88.889	C5	C4	H8	111.724
C5	C4	H9	117.454	C6	C3	H7	110.315
C6	C4	H8	111.724	C6	C4	H9	117.454
H8	C4	H9	108.547	H10	C5	H11	108.996
H12	C6	H13	108.996

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: PBEPBE/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	-0.233
2	C	0.137
3	C	-0.312
4	C	-0.440
5	C	-0.392
6	C	-0.392
7	H	0.250
8	H	0.223
9	H	0.225
10	H	0.237
11	H	0.230
12	H	0.237
13	H	0.230

	x	y	z	Total
	-2.869	-2.988	0.000	4.142
CHELPG
AIM
ESP

	x	y	z
x	8.500	1.954	0.000
y	1.954	9.433	0.000
z	0.000	0.000	7.563

<r²>	158.074
(<r²>)^1/2	12.573

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)