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	hartrees
Energy at 0K	-230.554055
Energy at 298.15K	-230.560956
HF Energy	-229.805517
Nuclear repulsion energy	167.797176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3249	3036	21.44
2	A'	3226	3014	3.22
3	A'	3177	2968	20.74
4	A'	3155	2948	4.98
5	A'	1867	1744	193.00
6	A'	1556	1454	0.14
7	A'	1509	1410	2.98
8	A'	1280	1196	7.40
9	A'	1254	1172	0.54
10	A'	1123	1049	0.45
11	A'	1008	942	1.23
12	A'	896	838	0.52
13	A'	754	705	3.54
14	A'	688	643	2.38
15	A'	405	378	0.73
16	A'	107	100	3.04
17	A"	3230	3018	5.56
18	A"	3151	2945	9.25
19	A"	1494	1396	12.46
20	A"	1309	1223	7.74
21	A"	1272	1188	4.09
22	A"	1211	1132	1.60
23	A"	1122	1048	74.89
24	A"	976	912	0.55
25	A"	960	897	0.36
26	A"	677	633	0.04
27	A"	465	435	3.60

Atom	x (Å)	y (Å)	z (Å)
O1	-0.234	1.859	0.000
C2	0.000	0.670	0.000
C3	0.143	-0.385	1.100
C4	0.143	-0.385	-1.100
C5	-0.087	-1.451	0.000
H6	-1.110	-1.818	0.000
H7	0.593	-2.298	0.000
H8	1.159	-0.397	1.494
H9	1.159	-0.397	-1.494
H10	-0.559	-0.326	1.929
H11	-0.559	-0.326	-1.929

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.2124	2.5282	2.5282	3.3140	3.7803	4.2390	3.0439	3.0439	2.9329	2.9329
C2	1.2124		1.5312	1.5312	2.1229	2.7243	3.0266	2.1712	2.1712	2.2418	2.2418
C3	2.5282	1.5312		2.2008	1.5490	2.1982	2.2522	1.0903	2.7866	1.0876	3.1105
C4	2.5282	1.5312	2.2008		1.5490	2.1982	2.2522	2.7866	1.0903	3.1105	1.0876
C5	3.3140	2.1229	1.5490	1.5490		1.0871	1.0859	2.2127	2.2127	2.2831	2.2831
H6	3.7803	2.7243	2.1982	2.1982	1.0871		1.7696	3.0661	3.0661	2.5007	2.5007
H7	4.2390	3.0266	2.2522	2.2522	1.0859	1.7696		2.4832	2.4832	2.9901	2.9901
H8	3.0439	2.1712	1.0903	2.7866	2.2127	3.0661	2.4832		2.9882	1.7740	3.8311
H9	3.0439	2.1712	2.7866	1.0903	2.2127	3.0661	2.4832	2.9882		3.8311	1.7740
H10	2.9329	2.2418	1.0876	3.1105	2.2831	2.5007	2.9901	1.7740	3.8311		3.8587
H11	2.9329	2.2418	3.1105	1.0876	2.2831	2.5007	2.9901	3.8311	1.7740	3.8587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.958	O1	C2	C4	133.958
C2	C3	C5	87.129	C2	C3	H8	110.710
C2	C3	H10	116.730	C2	C4	C5	87.129
C2	C4	H9	110.710	C2	C4	H11	116.730
C3	C2	C4	91.885	C3	C5	C4	90.531
C3	C5	H6	111.802	C3	C5	H7	116.356
C4	C5	H6	111.802	C4	C5	H7	116.356
C5	C3	H8	112.774	C5	C3	H10	118.936
C5	C4	H9	112.774	C5	C4	H11	118.936
H6	C5	H7	109.044	H8	C3	H10	109.080
H9	C4	H11	109.080

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G**

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)