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	hartrees
Energy at 0K	-230.572217
Energy at 298.15K	-230.579062
HF Energy	-229.805882
Nuclear repulsion energy	167.244930

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	3027	33.27
2	A'	3193	3006	3.42
3	A'	3152	2968	22.07
4	A'	3135	2951	8.82
5	A'	1894	1783	224.74
6	A'	1556	1465	0.05
7	A'	1510	1422	1.48
8	A'	1289	1214	2.75
9	A'	1252	1178	0.29
10	A'	1129	1062	0.37
11	A'	998	940	1.03
12	A'	882	831	0.74
13	A'	754	710	2.32
14	A'	686	646	2.10
15	A'	404	380	1.76
16	A'	79	74	3.38
17	A"	3199	3011	4.40
18	A"	3132	2948	15.96
19	A"	1498	1411	10.89
20	A"	1313	1236	8.87
21	A"	1267	1193	3.21
22	A"	1224	1152	1.46
23	A"	1129	1063	74.68
24	A"	980	922	0.25
25	A"	955	899	0.18
26	A"	678	638	0.01
27	A"	463	436	4.72

Atom	x (Å)	y (Å)	z (Å)
O1	-0.158	1.874	0.000
C2	0.000	0.674	0.000
C3	0.101	-0.386	1.108
C4	0.101	-0.386	-1.108
C5	-0.069	-1.466	0.000
H6	-1.064	-1.909	0.000
H7	0.671	-2.264	0.000
H8	1.088	-0.385	1.573
H9	1.088	-0.385	-1.573
H10	-0.657	-0.331	1.889
H11	-0.657	-0.331	-1.889

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.2098	2.5300	2.5300	3.3408	3.8892	4.2199	3.0218	3.0218	2.9459	2.9459
C2	1.2098		1.5368	1.5368	2.1413	2.7933	3.0139	2.1867	2.1867	2.2384	2.2384
C3	2.5300	1.5368		2.2153	1.5560	2.2136	2.2535	1.0918	2.8567	1.0897	3.0913
C4	2.5300	1.5368	2.2153		1.5560	2.2136	2.2535	2.8567	1.0918	3.0913	1.0897
C5	3.3408	2.1413	1.5560	1.5560		1.0892	1.0881	2.2315	2.2315	2.2806	2.2806
H6	3.8892	2.7933	2.2136	2.2136	1.0892		1.7708	3.0701	3.0701	2.4942	2.4942
H7	4.2199	3.0139	2.2535	2.2535	1.0881	1.7708		2.4853	2.4853	3.0111	3.0111
H8	3.0218	2.1867	1.0918	2.8567	2.2315	3.0701	2.4853		3.1456	1.7748	3.8772
H9	3.0218	2.1867	2.8567	1.0918	2.2315	3.0701	2.4853	3.1456		3.8772	1.7748
H10	2.9459	2.2384	1.0897	3.0913	2.2806	2.4942	3.0111	1.7748	3.8772		3.7776
H11	2.9459	2.2384	3.0913	1.0897	2.2806	2.4942	3.0111	3.8772	1.7748	3.7776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.846	O1	C2	C4	133.846
C2	C3	C5	87.629	C2	C3	H8	111.458
C2	C3	H10	115.869	C2	C4	C5	87.629
C2	C4	H9	111.458	C2	C4	H11	115.869
C3	C2	C4	92.234	C3	C5	C4	90.772
C3	C5	H6	112.418	C3	C5	H7	115.784
C4	C5	H6	112.418	C4	C5	H7	115.784
C5	C3	H8	113.712	C5	C3	H10	118.014
C5	C4	H9	113.712	C5	C4	H11	118.014
H6	C5	H7	108.843	H8	C3	H10	108.888
H9	C4	H11	108.888

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)