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	hartrees
Energy at 0K	-230.669439
Energy at 298.15K	-230.676334
HF Energy	-229.843199
Nuclear repulsion energy	167.694710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3028	23.78
2	A'	3171	3003	4.34
3	A'	3127	2962	21.61
4	A'	3103	2939	5.67
5	A'	1856	1758	225.80
6	A'	1542	1460	1.41
7	A'	1494	1415	4.30
8	A'	1256	1190	16.60
9	A'	1241	1175	0.30
10	A'	1115	1056	0.51
11	A'	1002	949	2.03
12	A'	887	840	0.35
13	A'	748	708	4.65
14	A'	685	649	2.84
15	A'	406	384	0.34
16	A'	115	109	2.86
17	A"	3175	3007	7.04
18	A"	3100	2936	12.70
19	A"	1476	1398	21.93
20	A"	1283	1215	3.40
21	A"	1255	1189	4.17
22	A"	1187	1124	2.97
23	A"	1100	1041	75.63
24	A"	966	915	1.03
25	A"	950	899	0.11
26	A"	673	638	0.08
27	A"	464	439	3.12

Atom	x (Å)	y (Å)	z (Å)
O1	-0.260	1.850	0.000
C2	0.000	0.676	0.000
C3	0.154	-0.383	1.102
C4	0.154	-0.383	-1.102
C5	-0.086	-1.451	0.000
H6	-1.117	-1.809	0.000
H7	0.590	-2.307	0.000
H8	1.179	-0.397	1.485
H9	1.179	-0.397	-1.485
H10	-0.542	-0.320	1.941
H11	-0.542	-0.320	-1.941

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.2031	2.5248	2.5248	3.3063	3.7588	4.2432	3.0539	3.0539	2.9257	2.9257
C2	1.2031		1.5359	1.5359	2.1287	2.7243	3.0403	2.1787	2.1787	2.2481	2.2481
C3	2.5248	1.5359		2.2034	1.5529	2.2047	2.2591	1.0947	2.7828	1.0921	3.1222
C4	2.5248	1.5359	2.2034		1.5529	2.2047	2.2591	2.7828	1.0947	3.1222	1.0921
C5	3.3063	2.1287	1.5529	1.5529		1.0912	1.0902	2.2174	2.2174	2.2928	2.2928
H6	3.7588	2.7243	2.2047	2.2047	1.0912		1.7776	3.0773	3.0773	2.5135	2.5135
H7	4.2432	3.0403	2.2591	2.2591	1.0902	1.7776		2.4901	2.4901	2.9995	2.9995
H8	3.0539	2.1787	1.0947	2.7828	2.2174	3.0773	2.4901		2.9707	1.7816	3.8352
H9	3.0539	2.1787	2.7828	1.0947	2.2174	3.0773	2.4901	2.9707		3.8352	1.7816
H10	2.9257	2.2481	1.0921	3.1222	2.2928	2.5135	2.9995	1.7816	3.8352		3.8829
H11	2.9257	2.2481	3.1222	1.0921	2.2928	2.5135	2.9995	3.8352	1.7816	3.8829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	134.017	O1	C2	C4	134.017
C2	C3	C5	87.127	C2	C3	H8	110.709
C2	C3	H10	116.605	C2	C4	C5	87.127
C2	C4	H9	110.709	C2	C4	H11	116.605
C3	C2	C4	91.666	C3	C5	C4	90.379
C3	C5	H6	111.793	C3	C5	H7	116.367
C4	C5	H6	111.793	C4	C5	H7	116.367
C5	C3	H8	112.608	C5	C3	H10	119.163
C5	C4	H9	112.608	C5	C4	H11	119.163
H6	C5	H7	109.150	H8	C3	H10	109.119
H9	C4	H11	109.119

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)