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	hartrees
Energy at 0K	-42.244050
Energy at 298.15K	-42.251843
Nuclear repulsion energy	109.548592

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3065	118.20
2	A'	3130	3031	8.01
3	A'	3089	2992	8.00
4	A'	3086	2988	12.50
5	A'	3073	2976	40.77
6	A'	2239	2168	17.76
7	A'	1520	1472	1.01
8	A'	1497	1449	5.20
9	A'	1352	1309	1.18
10	A'	1289	1248	1.50
11	A'	1229	1190	0.27
12	A'	1126	1090	5.12
13	A'	1070	1036	0.18
14	A'	950	920	2.50
15	A'	878	850	3.92
16	A'	754	731	5.84
17	A'	607	588	1.38
18	A'	516	500	3.21
19	A'	247	239	0.98
20	A'	107	104	2.42
21	A"	3149	3050	10.18
22	A"	3081	2984	81.47
23	A"	1493	1446	6.09
24	A"	1288	1247	3.14
25	A"	1275	1235	0.60
26	A"	1243	1203	1.34
27	A"	1213	1175	0.41
28	A"	1038	1005	0.00
29	A"	961	931	0.03
30	A"	940	910	6.36
31	A"	798	773	1.81
32	A"	529	512	0.92
33	A"	181	175	3.30

Atom	x (Å)	y (Å)	z (Å)
N1	1.681	2.121	0.000
C2	0.748	1.380	0.000
C3	-0.383	0.422	0.000
C4	-0.822	-1.747	0.000
C5	-0.383	-0.715	1.109
C6	-0.383	-0.715	-1.109
H7	-1.329	0.986	0.000
H8	-1.909	-1.930	0.000
H9	-0.302	-2.716	0.000
H10	0.627	-0.911	1.497
H11	-1.068	-0.556	1.956
H12	0.627	-0.911	-1.497
H13	-1.068	-0.556	-1.956

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1919	2.6742	4.6078	3.6790	3.6790	3.2174	5.4128	5.2283	3.5420	4.3072	3.5420	4.3072
C2	1.1919		1.4827	3.4991	2.6262	2.6262	2.1143	4.2439	4.2285	2.7391	3.2971	2.7391	3.2971
C3	2.6742	1.4827		2.2128	1.5879	1.5879	1.1012	2.8027	3.1391	2.2447	2.2911	2.2447	2.2911
C4	4.6078	3.4991	2.2128		1.5777	1.5777	2.7797	1.1021	1.0999	2.2455	2.3032	2.2455	2.3032
C5	3.6790	2.6262	1.5879	1.5777		2.2184	2.2397	2.2436	2.2900	1.1003	1.1003	2.8026	3.1444
C6	3.6790	2.6262	1.5879	1.5777	2.2184		2.2397	2.2436	2.2900	2.8026	3.1444	1.1003	1.1003
H7	3.2174	2.1143	1.1012	2.7797	2.2397	2.2397		2.9724	3.8421	3.1090	2.5039	3.1090	2.5039
H8	5.4128	4.2439	2.8027	1.1021	2.2436	2.2436	2.9724		1.7894	3.1165	2.5334	3.1165	2.5334
H9	5.2283	4.2285	3.1391	1.0999	2.2900	2.2900	3.8421	1.7894		2.5231	3.0133	2.5231	3.0133
H10	3.5420	2.7391	2.2447	2.2455	1.1003	2.8026	3.1090	3.1165	2.5231		1.7919	2.9948	3.8632
H11	4.3072	3.2971	2.2911	2.3032	1.1003	3.1444	2.5039	2.5334	3.0133	1.7919		3.8632	3.9112
H12	3.5420	2.7391	2.2447	2.2455	2.8026	1.1003	3.1090	3.1165	2.5231	2.9948	3.8632		1.7919
H13	4.3072	3.2971	2.2911	2.3032	3.1444	1.1003	2.5039	2.5334	3.0133	3.8632	3.9112	1.7919

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.221	C2	C3	C5	117.542
C2	C3	C6	117.542	C2	C3	H7	108.927
C3	C5	C4	88.697	C3	C5	H10	111.958
C3	C5	H11	115.730	C3	C6	C4	88.697
C3	C6	H12	111.958	C3	C6	H13	115.730
C4	C5	H10	112.753	C4	C5	H11	117.530
C4	C6	H12	112.753	C4	C6	H13	117.530
C5	C3	C6	88.620	C5	C3	H7	111.505
C5	C4	C6	89.347	C5	C4	H8	112.481
C5	C4	H9	116.440	C6	C3	H7	111.505
C6	C4	H8	112.481	C6	C4	H9	116.440
H8	C4	H9	108.707	H10	C5	H11	109.033
H12	C6	H13	109.033

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: B3LYP/CEP-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	0.398
2	C	-0.648
3	C	-0.053
4	C	-0.205
5	C	-0.389
6	C	-0.389
7	H	0.237
8	H	0.138
9	H	0.182
10	H	0.186
11	H	0.178
12	H	0.186
13	H	0.178

	x	y	z	Total
	-3.218	-3.169	0.000	4.516
CHELPG
AIM
ESP

	x	y	z
x	7.777	2.042	0.000
y	2.042	8.947	0.000
z	0.000	0.000	7.111

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)