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	hartrees
Energy at 0K	-230.524254
Energy at 298.15K	-230.531043
HF Energy	-229.795774
Nuclear repulsion energy	166.944972

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3017	30.09
2	A'	3144	2994	3.28
3	A'	3112	2963	20.90
4	A'	3093	2946	8.38
5	A'	1892	1802	228.26
6	A'	1552	1478	0.44
7	A'	1504	1433	1.07
8	A'	1284	1223	4.20
9	A'	1246	1186	0.14
10	A'	1131	1077	0.54
11	A'	998	951	1.36
12	A'	874	833	0.60
13	A'	760	724	3.32
14	A'	686	654	1.94
15	A'	405	385	1.62
16	A'	57	54	3.65
17	A"	3149	2999	2.66
18	A"	3090	2943	14.68
19	A"	1493	1422	15.61
20	A"	1307	1245	7.82
21	A"	1257	1197	2.65
22	A"	1224	1165	1.96
23	A"	1132	1078	79.05
24	A"	980	933	0.15
25	A"	958	912	0.06
26	A"	679	647	0.00
27	A"	463	441	4.66

Atom	x (Å)	y (Å)	z (Å)
O1	-0.119	1.879	0.000
C2	0.000	0.675	0.000
C3	0.076	-0.386	1.110
C4	0.076	-0.386	-1.110
C5	-0.052	-1.471	0.000
H6	-1.028	-1.968	0.000
H7	0.730	-2.237	0.000
H8	1.045	-0.375	1.625
H9	1.045	-0.375	-1.625
H10	-0.719	-0.334	1.863
H11	-0.719	-0.334	-1.863

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.2103	2.5296	2.5296	3.3510	3.9528	4.2028	3.0129	3.0129	2.9541	2.9541
C2	1.2103		1.5367	1.5367	2.1465	2.8353	3.0019	2.1987	2.1987	2.2369	2.2369
C3	2.5296	1.5367		2.2192	1.5574	2.2252	2.2553	1.0978	2.9010	1.0962	3.0771
C4	2.5296	1.5367	2.2192		1.5574	2.2252	2.2553	2.9010	1.0978	3.0771	1.0962
C5	3.3510	2.1465	1.5574	1.5574		1.0950	1.0942	2.2457	2.2457	2.2823	2.2823
H6	3.9528	2.8353	2.2252	2.2252	1.0950		1.7779	3.0776	3.0776	2.4970	2.4970
H7	4.2028	3.0019	2.2553	2.2553	1.0942	1.7779		2.4909	2.4909	3.0318	3.0318
H8	3.0129	2.1987	1.0978	2.9010	2.2457	3.0776	2.4909		3.2493	1.7808	3.9084
H9	3.0129	2.1987	2.9010	1.0978	2.2457	3.0776	2.4909	3.2493		3.9084	1.7808
H10	2.9541	2.2369	1.0962	3.0771	2.2823	2.4970	3.0318	1.7808	3.9084		3.7253
H11	2.9541	2.2369	3.0771	1.0962	2.2823	2.4970	3.0318	3.9084	1.7808	3.7253

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.756	O1	C2	C4	133.756
C2	C3	C5	87.851	C2	C3	H8	112.068
C2	C3	H10	115.315	C2	C4	C5	87.851
C2	C4	H9	112.068	C2	C4	H11	115.315
C3	C2	C4	92.448	C3	C5	C4	90.869
C3	C5	H6	112.893	C3	C5	H7	115.428
C4	C5	H6	112.893	C4	C5	H7	115.428
C5	C3	H8	114.398	C5	C3	H10	117.592
C5	C4	H9	114.398	C5	C4	H11	117.592
H6	C5	H7	108.607	H8	C3	H10	108.518
H9	C4	H11	108.518

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: QCISD/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 C4H6O (Cyclobutanone)

using model chemistry: QCISD/6-31G*

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)