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	hartrees
Energy at 0K	-230.567492
Energy at 298.15K	-230.574372
HF Energy	-229.810793
Nuclear repulsion energy	167.697642

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	3044	21.15
2	A'	3217	3021	2.75
3	A'	3167	2975	22.81
4	A'	3145	2954	5.96
5	A'	1831	1719	254.13
6	A'	1543	1449	0.22
7	A'	1495	1405	2.99
8	A'	1271	1194	8.98
9	A'	1237	1162	1.61
10	A'	1119	1051	0.22
11	A'	1000	939	1.72
12	A'	892	838	0.94
13	A'	752	706	4.05
14	A'	687	646	2.29
15	A'	402	377	0.86
16	A'	103	96	3.81
17	A"	3222	3026	6.62
18	A"	3141	2950	10.95
19	A"	1480	1390	17.23
20	A"	1295	1217	5.29
21	A"	1253	1177	5.09
22	A"	1201	1128	1.78
23	A"	1118	1050	63.03
24	A"	959	900	0.41
25	A"	949	892	0.00
26	A"	677	636	0.12
27	A"	465	437	4.20

Atom	x (Å)	y (Å)	z (Å)
O1	-0.242	1.859	0.000
C2	0.000	0.667	0.000
C3	0.144	-0.384	1.101
C4	0.144	-0.384	-1.101
C5	-0.082	-1.454	0.000
H6	-1.103	-1.827	0.000
H7	0.606	-2.295	0.000
H8	1.161	-0.392	1.496
H9	1.161	-0.392	-1.496
H10	-0.562	-0.320	1.927
H11	-0.562	-0.320	-1.927

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.2164	2.5280	2.5280	3.3163	3.7846	4.2394	3.0452	3.0452	2.9263	2.9263
C2	1.2164		1.5287	1.5287	2.1219	2.7265	3.0229	2.1696	2.1696	2.2368	2.2368
C3	2.5280	1.5287		2.2026	1.5519	2.2024	2.2536	1.0910	2.7897	1.0883	3.1102
C4	2.5280	1.5287	2.2026		1.5519	2.2024	2.2536	2.7897	1.0910	3.1102	1.0883
C5	3.3163	2.1219	1.5519	1.5519		1.0877	1.0865	2.2160	2.2160	2.2868	2.2868
H6	3.7846	2.7265	2.2024	2.2024	1.0877		1.7723	3.0700	3.0700	2.5052	2.5052
H7	4.2394	3.0229	2.2536	2.2536	1.0865	1.7723		2.4838	2.4838	2.9963	2.9963
H8	3.0452	2.1696	1.0910	2.7897	2.2160	3.0700	2.4838		2.9928	1.7774	3.8332
H9	3.0452	2.1696	2.7897	1.0910	2.2160	3.0700	2.4838	2.9928		3.8332	1.7774
H10	2.9263	2.2368	1.0883	3.1102	2.2868	2.5052	2.9963	1.7774	3.8332		3.8541
H11	2.9263	2.2368	3.1102	1.0883	2.2868	2.5052	2.9963	3.8332	1.7774	3.8541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.798	O1	C2	C4	133.798
C2	C3	C5	87.065	C2	C3	H8	110.716
C2	C3	H10	116.445	C2	C4	C5	87.065
C2	C4	H9	110.716	C2	C4	H11	116.445
C3	C2	C4	92.177	C3	C5	C4	90.411
C3	C5	H6	111.897	C3	C5	H7	116.221
C4	C5	H6	111.897	C4	C5	H7	116.221
C5	C3	H8	112.794	C5	C3	H10	118.977
C5	C4	H9	112.794	C5	C4	H11	118.977
H6	C5	H7	109.204	H8	C3	H10	109.289
H9	C4	H11	109.289

All results from a given calculation for C₄H₆O (Cyclobutanone)

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

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/6-31+G**

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)