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	hartrees
Energy at 0K	-248.660073
Energy at 298.15K	-248.668054
Nuclear repulsion energy	210.772689

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3205	3009	36.53
2	A'	3187	2992	8.56
3	A'	3145	2952	4.03
4	A'	3139	2947	0.54
5	A'	3133	2941	23.68
6	A'	2442	2292	6.17
7	A'	1579	1482	0.81
8	A'	1551	1456	4.59
9	A'	1417	1330	3.01
10	A'	1327	1246	0.95
11	A'	1276	1198	0.15
12	A'	1173	1101	2.12
13	A'	1118	1049	0.36
14	A'	996	934	0.64
15	A'	940	882	2.77
16	A'	780	732	1.68
17	A'	604	567	0.61
18	A'	534	501	0.81
19	A'	279	262	1.60
20	A'	141	132	3.51
21	A"	3198	3001	14.77
22	A"	3137	2945	33.58
23	A"	1545	1451	2.11
24	A"	1328	1247	2.40
25	A"	1300	1220	0.33
26	A"	1290	1210	0.03
27	A"	1245	1168	0.34
28	A"	1075	1009	0.01
29	A"	987	926	0.35
30	A"	974	914	2.37
31	A"	821	771	1.13
32	A"	531	498	0.02
33	A"	178	167	5.02

Atom	x (Å)	y (Å)	z (Å)
N1	1.640	2.108	0.000
C2	0.749	1.365	0.000
C3	-0.348	0.396	0.000
C4	-0.893	-1.687	0.000
C5	-0.348	-0.722	1.080
C6	-0.348	-0.722	-1.080
H7	-1.302	0.932	0.000
H8	-1.986	-1.715	0.000
H9	-0.514	-2.712	0.000
H10	0.673	-0.977	1.375
H11	-0.947	-0.545	1.977
H12	0.673	-0.977	-1.375
H13	-0.947	-0.545	-1.977

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1601	2.6243	4.5629	3.6233	3.6233	3.1692	5.2700	5.2794	3.5137	4.1999	3.5137	4.1999
C2	1.1601		1.4645	3.4659	2.5934	2.5934	2.0971	4.1200	4.2682	2.7172	3.2299	2.7172	3.2299
C3	2.6243	1.4645		2.1529	1.5541	1.5541	1.0943	2.6722	3.1120	2.1952	2.2694	2.1952	2.2694
C4	4.5629	3.4659	2.1529		1.5477	1.5477	2.6508	1.0941	1.0923	2.2011	2.2838	2.2011	2.2838
C5	3.6233	2.5934	1.5541	1.5477		2.1603	2.1932	2.1994	2.2705	1.0934	1.0924	2.6712	3.1199
C6	3.6233	2.5934	1.5541	1.5477	2.1603		2.1932	2.1994	2.2705	2.6712	3.1199	1.0934	1.0924
H7	3.1692	2.0971	1.0943	2.6508	2.1932	2.1932		2.7341	3.7278	3.0720	2.4927	3.0720	2.4927
H8	5.2700	4.1200	2.6722	1.0941	2.1994	2.1994	2.7341		1.7778	3.0833	2.5216	3.0833	2.5216
H9	5.2794	4.2682	3.1120	1.0923	2.2705	2.2705	3.7278	1.7778		2.5113	2.9650	2.5113	2.9650
H10	3.5137	2.7172	2.1952	2.2011	1.0934	2.6712	3.0720	3.0833	2.5113		1.7815	2.7494	3.7475
H11	4.1999	3.2299	2.2694	2.2838	1.0924	3.1199	2.4927	2.5216	2.9650	1.7815		3.7475	3.9534
H12	3.5137	2.7172	2.1952	2.2011	2.6712	1.0934	3.0720	3.0833	2.5113	2.7494	3.7475		1.7815
H13	4.1999	3.2299	2.2694	2.2838	3.1199	1.0924	2.4927	2.5216	2.9650	3.7475	3.9534	1.7815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.383	C2	C3	C5	118.415
C2	C3	C6	118.415	C2	C3	H7	109.236
C3	C5	C4	87.909	C3	C5	H10	110.827
C3	C5	H11	117.004	C3	C6	C4	87.909
C3	C6	H12	110.827	C3	C6	H13	117.004
C4	C5	H10	111.744	C4	C5	H11	118.759
C4	C6	H12	111.744	C4	C6	H13	118.759
C5	C3	C6	88.060	C5	C3	H7	110.616
C5	C4	C6	88.519	C5	C4	H8	111.572
C5	C4	H9	117.604	C6	C3	H7	110.616
C6	C4	H8	111.572	C6	C4	H9	117.604
H8	C4	H9	108.797	H10	C5	H11	109.184
H12	C6	H13	109.184

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)