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	hartrees
Energy at 0K	-246.950950
Energy at 298.15K	-246.959096
Nuclear repulsion energy	209.739705

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3256	3033	29.00
2	A'	3234	3013	6.04
3	A'	3190	2972	2.46
4	A'	3187	2969	1.78
5	A'	3178	2961	19.10
6	A'	2442	2275	4.15
7	A'	1616	1505	0.95
8	A'	1597	1488	5.50
9	A'	1433	1335	0.79
10	A'	1358	1265	4.23
11	A'	1304	1215	0.06
12	A'	1189	1108	2.60
13	A'	1098	1023	0.41
14	A'	966	900	0.38
15	A'	934	871	3.03
16	A'	773	720	2.21
17	A'	628	585	0.83
18	A'	566	528	1.71
19	A'	295	275	1.26
20	A'	133	124	2.48
21	A"	3246	3024	10.32
22	A"	3182	2964	29.60
23	A"	1590	1482	4.06
24	A"	1362	1269	4.34
25	A"	1343	1251	0.03
26	A"	1322	1232	0.97
27	A"	1270	1184	1.06
28	A"	1093	1018	0.27
29	A"	973	907	0.92
30	A"	929	865	1.92
31	A"	832	775	1.21
32	A"	597	556	0.03
33	A"	208	194	3.45

Atom	x (Å)	y (Å)	z (Å)
N1	1.654	2.085	0.000
C2	0.752	1.360	0.000
C3	-0.359	0.423	0.000
C4	-0.875	-1.711	0.000
C5	-0.359	-0.711	1.100
C6	-0.359	-0.711	-1.100
H7	-1.311	0.953	0.000
H8	-1.962	-1.769	0.000
H9	-0.447	-2.709	0.000
H10	0.660	-0.946	1.401
H11	-0.985	-0.543	1.972
H12	0.660	-0.946	-1.401
H13	-0.985	-0.543	-1.972

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1571	2.6102	4.5610	3.6162	3.6162	3.1732	5.2847	5.2340	3.4842	4.2134	3.4842	4.2134
C2	1.1571		1.4533	3.4750	2.5944	2.5944	2.1025	4.1420	4.2418	2.7000	3.2439	2.7000	3.2439
C3	2.6102	1.4533		2.1954	1.5796	1.5796	1.0894	2.7158	3.1334	2.2083	2.2828	2.2083	2.2828
C4	4.5610	3.4750	2.1954		1.5735	1.5735	2.6995	1.0888	1.0862	2.2141	2.2944	2.2141	2.2944
C5	3.6162	2.5944	1.5796	1.5735		2.1995	2.2099	2.2134	2.2827	1.0884	1.0862	2.7105	3.1390
C6	3.6162	2.5944	1.5796	1.5735	2.1995		2.2099	2.2134	2.2827	2.7105	3.1390	1.0884	1.0862
H7	3.1732	2.1025	1.0894	2.6995	2.2099	2.2099		2.7992	3.7629	3.0749	2.4963	3.0749	2.4963
H8	5.2847	4.1420	2.7158	1.0888	2.2134	2.2134	2.7992		1.7833	3.0844	2.5193	3.0844	2.5193
H9	5.2340	4.2418	3.1334	1.0862	2.2827	2.2827	3.7629	1.7833		2.5087	2.9783	2.5087	2.9783
H10	3.4842	2.7000	2.2083	2.2141	1.0884	2.7105	3.0749	3.0844	2.5087		1.7870	2.8017	3.7738
H11	4.2134	3.2439	2.2828	2.2944	1.0862	3.1390	2.4963	2.5193	2.9783	1.7870		3.7738	3.9433
H12	3.4842	2.7000	2.2083	2.2141	2.7105	1.0884	3.0749	3.0844	2.5087	2.8017	3.7738		1.7870
H13	4.2134	3.2439	2.2828	2.2944	3.1390	1.0862	2.4963	2.5193	2.9783	3.7738	3.9433	1.7870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.673	C2	C3	C5	117.558
C2	C3	C6	117.558	C2	C3	H7	110.749
C3	C5	C4	88.260	C3	C5	H10	110.373
C3	C5	H11	116.604	C3	C6	C4	88.260
C3	C6	H12	110.373	C3	C6	H13	116.604
C4	C5	H10	111.257	C4	C5	H11	118.073
C4	C6	H12	111.257	C4	C6	H13	118.073
C5	C3	C6	88.253	C5	C3	H7	110.446
C5	C4	C6	88.682	C5	C4	H8	111.183
C5	C4	H9	117.060	C6	C3	H7	110.446
C6	C4	H8	111.183	C6	C4	H9	117.060
H8	C4	H9	110.152	H10	C5	H11	110.528
H12	C6	H13	110.528

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: CID/3-21G

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: CID/3-21G

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)