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	hartrees
Energy at 0K	-249.179197
Energy at 298.15K
HF Energy	-248.903504
Nuclear repulsion energy	210.590286

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3021	42.36
2	A	3177	3014	14.51
3	A	3164	3002	9.40
4	A	3121	2961	2.79
5	A	3117	2957	41.50
6	A	3114	2954	5.96
7	A	3111	2952	24.41
8	A	2296	2178	4.81
9	A	1562	1481	0.74
10	A	1537	1458	3.59
11	A	1530	1451	1.29
12	A	1393	1322	2.37
13	A	1313	1245	1.50
14	A	1311	1244	0.57
15	A	1287	1221	0.29
16	A	1275	1210	0.12
17	A	1266	1201	0.14
18	A	1233	1170	0.37
19	A	1157	1097	2.20
20	A	1094	1037	0.05
21	A	1054	1000	0.04
22	A	977	927	0.56
23	A	969	919	0.40
24	A	957	908	1.78
25	A	920	873	2.03
26	A	811	769	1.09
27	A	768	729	1.44
28	A	597	566	0.80
29	A	536	508	0.01
30	A	530	502	0.73
31	A	272	258	1.58
32	A	180	171	4.71
33	A	136	129	3.12

Atom	x (Å)	y (Å)	z (Å)
N1	1.666	1.976	0.000
C2	0.686	1.341	0.000
C3	-0.469	0.455	0.000
C4	-0.510	-1.751	0.000
C5	-0.469	-0.654	1.098
C6	-0.469	-0.654	-1.098
H7	-1.376	1.064	0.000
H8	-1.415	-2.361	0.000
H9	0.351	-2.421	0.000
H10	0.427	-0.655	1.719
H11	-1.342	-0.616	1.751
H12	0.427	-0.655	-1.719
H13	-1.342	-0.616	-1.751

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1677	2.6210	4.3157	3.5606	3.5606	3.1759	5.3199	4.5894	3.3786	4.3395	3.3786	4.3395
C2	1.1677		1.4554	3.3156	2.5533	2.5533	2.0805	4.2569	3.7773	2.6478	3.3179	2.6478	3.3179
C3	2.6210	1.4554		2.2065	1.5606	1.5606	1.0929	2.9709	2.9906	2.2344	2.2307	2.2344	2.2307
C4	4.3157	3.3156	2.2065		1.5528	1.5528	2.9453	1.0913	1.0910	2.2439	2.2463	2.2439	2.2463
C5	3.5606	2.5533	1.5606	1.5528		2.1960	2.2318	2.2396	2.2361	1.0903	1.0910	2.9564	2.9801
C6	3.5606	2.5533	1.5606	1.5528	2.1960		2.2318	2.2396	2.2361	2.9564	2.9801	1.0903	1.0910
H7	3.1759	2.0805	1.0929	2.9453	2.2318	2.2318		3.4254	3.8896	3.0275	2.4270	3.0275	2.4270
H8	5.3199	4.2569	2.9709	1.0913	2.2396	2.2396	3.4254		1.7668	3.0429	2.4732	3.0429	2.4732
H9	4.5894	3.7773	2.9906	1.0910	2.2361	2.2361	3.8896	1.7668		2.4656	3.0314	2.4656	3.0314
H10	3.3786	2.6478	2.2344	2.2439	1.0903	2.9564	3.0275	3.0429	2.4656		1.7698	3.4388	3.8955
H11	4.3395	3.3179	2.2307	2.2463	1.0910	2.9801	2.4270	2.4732	3.0314	1.7698		3.8955	3.5020
H12	3.3786	2.6478	2.2344	2.2439	2.9564	1.0903	3.0275	3.0429	2.4656	3.4388	3.8955		1.7698
H13	4.3395	3.3179	2.2307	2.2463	2.9801	1.0910	2.4270	2.4732	3.0314	3.8955	3.5020	1.7698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	175.396	C2	C3	C5	115.641
C2	C3	C6	115.641	C2	C3	H7	108.622
C3	C5	C4	90.261	C3	C5	H10	113.707
C3	C5	H11	113.359	C3	C6	C4	90.261
C3	C6	H12	113.707	C3	C6	H13	113.359
C4	C5	H10	115.081	C4	C5	H11	115.237
C4	C6	H12	115.081	C4	C6	H13	115.237
C5	C3	C6	89.431	C5	C3	H7	113.326
C5	C4	C6	90.005	C5	C4	H8	114.655
C5	C4	H9	114.385	C6	C3	H7	113.326
C6	C4	H8	114.655	C6	C4	H9	114.385
H8	C4	H9	108.118	H10	C5	H11	108.455
H12	C6	H13	108.455

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/6-31G*

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)