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	hartrees
Energy at 0K	-231.160191
Energy at 298.15K	-231.166992
Nuclear repulsion energy	166.071906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3102	2984	24.35
2	A₁	3077	2960	9.43
3	A₁	1801	1733	227.62
4	A₁	1539	1480	1.21
5	A₁	1491	1434	1.07
6	A₁	1271	1223	6.33
7	A₁	971	935	1.41
8	A₁	849	817	0.79
9	A₁	675	650	1.98
10	A₂	3128	3009	0.00
11	A₂	1240	1193	0.00
12	A₂	981	944	0.00
13	A₂	686	660	0.00
14	B₁	3159	3039	31.12
15	B₁	3122	3003	5.12
16	B₁	1241	1193	0.05
17	B₁	1130	1087	0.79
18	B₁	769	740	6.40
19	B₁	414	398	0.71
20	B₁	67	64	5.00
21	B₂	3071	2955	13.88
22	B₂	1478	1422	23.02
23	B₂	1304	1255	3.61
24	B₂	1230	1184	0.01
25	B₂	1099	1058	113.15
26	B₂	929	894	0.07
27	B₂	455	438	3.73

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.900
C2	0.000	0.000	0.674
C3	0.000	1.114	-0.387
C4	0.000	-1.114	-0.387
C5	0.000	0.000	-1.489
H6	0.888	0.000	-2.125
H7	-0.888	0.000	-2.125
H8	-0.887	1.757	-0.354
H9	-0.887	-1.757	-0.354
H10	0.887	1.757	-0.354
H11	0.887	-1.757	-0.354

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.2264	2.5445	2.5445	3.3891	4.1223	4.1223	2.9923	2.9923	2.9923	2.9923
C2	1.2264		1.5388	1.5388	2.1627	2.9366	2.9366	2.2202	2.2202	2.2202	2.2202
C3	2.5445	1.5388		2.2290	1.5671	2.2475	2.2475	1.0957	3.0053	1.0957	3.0053
C4	2.5445	1.5388	2.2290		1.5671	2.2475	2.2475	3.0053	1.0957	3.0053	1.0957
C5	3.3891	2.1627	1.5671	1.5671		1.0923	1.0923	2.2719	2.2719	2.2719	2.2719
H6	4.1223	2.9366	2.2475	2.2475	1.0923		1.7752	3.0618	3.0618	2.4950	2.4950
H7	4.1223	2.9366	2.2475	2.2475	1.0923	1.7752		2.4950	2.4950	3.0618	3.0618
H8	2.9923	2.2202	1.0957	3.0053	2.2719	3.0618	2.4950		3.5135	1.7742	3.9360
H9	2.9923	2.2202	3.0053	1.0957	2.2719	3.0618	2.4950	3.5135		3.9360	1.7742
H10	2.9923	2.2202	1.0957	3.0053	2.2719	2.4950	3.0618	1.7742	3.9360		3.5135
H11	2.9923	2.2202	3.0053	1.0957	2.2719	2.4950	3.0618	3.9360	1.7742	3.5135

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.593	O1	C2	C4	133.593
C2	C3	C5	88.261	C2	C3	H8	113.798
C2	C3	H10	113.798	C2	C4	C5	88.261
C2	C4	H9	113.798	C2	C4	H11	113.798
C3	C2	C4	92.815	C3	C5	C4	90.663
C3	C5	H6	114.186	C3	C5	H7	114.186
C4	C5	H6	114.186	C4	C5	H7	114.186
C5	C3	H8	115.995	C5	C3	H10	115.995
C5	C4	H9	115.995	C5	C4	H11	115.995
H6	C5	H7	108.707	H8	C3	H10	108.119
H9	C4	H11	108.119

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	O	-0.385
2	C	0.301
3	C	-0.303
4	C	-0.303
5	C	-0.288
6	H	0.145
7	H	0.145
8	H	0.172
9	H	0.172
10	H	0.172
11	H	0.172

<r²>	107.769
(<r²>)^1/2	10.381

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)