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	hartrees
Energy at 0K	-248.322898
Energy at 298.15K	-248.330759
Nuclear repulsion energy	207.830885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3005	49.68
2	A'	3113	2987	10.30
3	A'	3063	2939	5.42
4	A'	3056	2932	26.09
5	A'	3052	2929	3.40
6	A'	2279	2187	1.37
7	A'	1564	1500	0.85
8	A'	1551	1488	4.55
9	A'	1393	1336	1.54
10	A'	1321	1267	1.50
11	A'	1259	1208	0.00
12	A'	1168	1121	1.64
13	A'	1087	1043	0.43
14	A'	956	918	0.53
15	A'	925	887	2.80
16	A'	761	731	2.14
17	A'	596	572	0.25
18	A'	514	493	1.41
19	A'	264	253	0.93
20	A'	137	131	3.20
21	A"	3122	2995	18.91
22	A"	3058	2934	34.41
23	A"	1542	1480	3.05
24	A"	1322	1269	2.36
25	A"	1302	1249	0.01
26	A"	1288	1236	0.20
27	A"	1229	1180	0.42
28	A"	1044	1002	0.00
29	A"	953	914	1.46
30	A"	932	895	2.22
31	A"	822	788	0.63
32	A"	496	476	0.13
33	A"	163	156	4.09

Atom	x (Å)	y (Å)	z (Å)
N1	1.646	2.153	0.000
C2	0.740	1.393	0.000
C3	-0.352	0.404	0.000
C4	-0.878	-1.727	0.000
C5	-0.352	-0.733	1.099
C6	-0.352	-0.733	-1.099
H7	-1.324	0.924	0.000
H8	-1.978	-1.790	0.000
H9	-0.464	-2.745	0.000
H10	0.675	-0.978	1.411
H11	-0.971	-0.562	1.991
H12	0.675	-0.978	-1.411
H13	-0.971	-0.562	-1.991

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1821	2.6555	4.6291	3.6779	3.6779	3.2141	5.3556	5.3333	3.5693	4.2640	3.5693	4.2640
C2	1.1821		1.4739	3.5154	2.6308	2.6308	2.1168	4.1861	4.3100	2.7606	3.2732	2.7606	3.2732
C3	2.6555	1.4739		2.1950	1.5810	1.5810	1.1023	2.7307	3.1507	2.2264	2.2976	2.2264	2.2976
C4	4.6291	3.5154	2.1950		1.5732	1.5732	2.6883	1.1015	1.0988	2.2286	2.3088	2.2286	2.3088
C5	3.6779	2.6308	1.5810	1.5732		2.1986	2.2129	2.2296	2.2958	1.1012	1.0987	2.7238	3.1562
C6	3.6779	2.6308	1.5810	1.5732	2.1986		2.2129	2.2296	2.2958	2.7238	3.1562	1.1012	1.0987
H7	3.2141	2.1168	1.1023	2.6883	2.2129	2.2129		2.7917	3.7682	3.0994	2.5093	3.0994	2.5093
H8	5.3556	4.1861	2.7307	1.1015	2.2296	2.2296	2.7917		1.7898	3.1131	2.5471	3.1131	2.5471
H9	5.3333	4.3100	3.1507	1.0988	2.2958	2.2958	3.7682	1.7898		2.5322	2.9978	2.5322	2.9978
H10	3.5693	2.7606	2.2264	2.2286	1.1012	2.7238	3.0994	3.1131	2.5322		1.7939	2.8229	3.8025
H11	4.2640	3.2732	2.2976	2.3088	1.0987	3.1562	2.5093	2.5471	2.9978	1.7939		3.8025	3.9820
H12	3.5693	2.7606	2.2264	2.2286	2.7238	1.1012	3.0994	3.1131	2.5322	2.8229	3.8025		1.7939
H13	4.2640	3.2732	2.2976	2.3088	3.1562	1.0987	2.5093	2.5471	2.9978	3.8025	3.9820	1.7939

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	177.815	C2	C3	C5	118.853
C2	C3	C6	118.853	C2	C3	H7	109.662
C3	C5	C4	88.197	C3	C5	H10	110.942
C3	C5	H11	116.911	C3	C6	C4	88.197
C3	C6	H12	110.942	C3	C6	H13	116.911
C4	C5	H10	111.665	C4	C5	H11	118.487
C4	C6	H12	111.665	C4	C6	H13	118.487
C5	C3	C6	88.102	C5	C3	H7	109.828
C5	C4	C6	88.658	C5	C4	H8	111.726
C5	C4	H9	117.356	C6	C3	H7	109.828
C6	C4	H8	111.726	C6	C4	H9	117.356
H8	C4	H9	108.868	H10	C5	H11	109.258
H12	C6	H13	109.258

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: CCD/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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All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: CCD/6-31G

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)