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	hartrees
Energy at 0K	-230.183906
Energy at 298.15K	-230.190718
HF Energy	-229.717917
Nuclear repulsion energy	163.508654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3047	43.70
2	A'	3133	3018	9.42
3	A'	3083	2969	30.93
4	A'	3058	2945	9.88
5	A'	1665	1603	176.83
6	A'	1532	1476	0.61
7	A'	1493	1438	2.73
8	A'	1281	1234	12.04
9	A'	1227	1181	0.07
10	A'	1119	1078	0.58
11	A'	948	913	1.93
12	A'	867	835	0.72
13	A'	753	725	7.89
14	A'	660	636	1.48
15	A'	400	385	0.38
16	A'	103	99	3.89
17	A"	3137	3022	5.31
18	A"	3055	2942	24.49
19	A"	1486	1431	24.03
20	A"	1278	1231	0.43
21	A"	1235	1189	3.95
22	A"	1206	1162	1.67
23	A"	1070	1031	92.39
24	A"	967	932	1.43
25	A"	910	877	0.07
26	A"	720	694	0.04
27	A"	442	426	3.63

Atom	x (Å)	y (Å)	z (Å)
O1	-0.181	1.924	0.000
C2	0.000	0.682	0.000
C3	0.114	-0.395	1.132
C4	0.114	-0.395	-1.132
C5	-0.075	-1.501	0.000
H6	-1.093	-1.926	0.000
H7	0.664	-2.317	0.000
H8	1.123	-0.403	1.583
H9	1.123	-0.403	-1.583
H10	-0.643	-0.340	1.932
H11	-0.643	-0.340	-1.932

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.2552	2.5974	2.5974	3.4268	3.9563	4.3246	3.1020	3.1020	3.0115	3.0115
C2	1.2552		1.5666	1.5666	2.1845	2.8275	3.0718	2.2239	2.2239	2.2781	2.2781
C3	2.5974	1.5666		2.2637	1.5940	2.2542	2.2974	1.1057	2.8968	1.1033	3.1567
C4	2.5974	1.5666	2.2637		1.5940	2.2542	2.2974	2.8968	1.1057	3.1567	1.1033
C5	3.4268	2.1845	1.5940	1.5940		1.1023	1.1013	2.2698	2.2698	2.3249	2.3249
H6	3.9563	2.8275	2.2542	2.2542	1.1023		1.7999	3.1208	3.1208	2.5401	2.5401
H7	4.3246	3.0718	2.2974	2.2974	1.1013	1.7999		2.5267	2.5267	3.0584	3.0584
H8	3.1020	2.2239	1.1057	2.8968	2.2698	3.1208	2.5267		3.1670	1.8018	3.9350
H9	3.1020	2.2239	2.8968	1.1057	2.2698	3.1208	2.5267	3.1670		3.9350	1.8018
H10	3.0115	2.2781	1.1033	3.1567	2.3249	2.5401	3.0584	1.8018	3.9350		3.8642
H11	3.0115	2.2781	3.1567	1.1033	2.3249	2.5401	3.0584	3.9350	1.8018	3.8642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.695	O1	C2	C4	133.695
C2	C3	C5	87.442	C2	C3	H8	111.489
C2	C3	H10	116.058	C2	C4	C5	87.442
C2	C4	H9	111.489	C2	C4	H11	116.058
C3	C2	C4	92.525	C3	C5	C4	90.486
C3	C5	H6	112.159	C3	C5	H7	115.735
C4	C5	H6	112.159	C4	C5	H7	115.735
C5	C3	H8	113.205	C5	C3	H10	117.927
C5	C4	H9	113.205	C5	C4	H11	117.927
H6	C5	H7	109.534	H8	C3	H10	109.313
H9	C4	H11	109.313

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: MP2/LANL2DZ

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: MP2/LANL2DZ

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)