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	hartrees
Energy at 0K	-231.222750
Energy at 298.15K	-231.229273
Nuclear repulsion energy	166.127110

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3007	2998	27.81
2	A₁	2979	2970	7.65
3	A₁	1779	1774	282.40
4	A₁	1462	1458	0.60
5	A₁	1407	1403	1.44
6	A₁	1193	1190	4.50
7	A₁	927	924	2.65
8	A₁	799	796	4.80
9	A₁	646	644	0.23
10	A₂	3019	3010	0.00
11	A₂	1191	1187	0.00
12	A₂	915	913	0.00
13	A₂	606	605	0.00
14	B₁	3051	3042	29.03
15	B₁	3012	3003	5.91
16	B₁	1186	1183	0.00
17	B₁	1061	1058	0.03
18	B₁	724	722	2.88
19	B₁	386	385	0.88
20	B₁	26	26	3.64
21	B₂	2974	2965	20.35
22	B₂	1391	1387	16.28
23	B₂	1229	1225	5.44
24	B₂	1147	1143	0.68
25	B₂	1020	1017	89.75
26	B₂	876	873	1.05
27	B₂	437	436	1.61

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.892
C2	0.000	0.000	0.685
C3	0.000	1.117	-0.388
C4	0.000	-1.117	-0.388
C5	0.000	0.000	-1.490
H6	0.889	0.000	-2.127
H7	-0.889	0.000	-2.127
H8	-0.888	1.760	-0.351
H9	-0.888	-1.760	-0.351
H10	0.888	1.760	-0.351
H11	0.888	-1.760	-0.351

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.2073	2.5388	2.5388	3.3817	4.1160	4.1160	2.9868	2.9868	2.9868	2.9868
C2	1.2073		1.5488	1.5488	2.1744	2.9487	2.9487	2.2275	2.2275	2.2275	2.2275
C3	2.5388	1.5488		2.2348	1.5694	2.2501	2.2501	1.0972	3.0120	1.0972	3.0120
C4	2.5388	1.5488	2.2348		1.5694	2.2501	2.2501	3.0120	1.0972	3.0120	1.0972
C5	3.3817	2.1744	1.5694	1.5694		1.0934	1.0934	2.2768	2.2768	2.2768	2.2768
H6	4.1160	2.9487	2.2501	2.2501	1.0934		1.7771	3.0673	3.0673	2.5002	2.5002
H7	4.1160	2.9487	2.2501	2.2501	1.0934	1.7771		2.5002	2.5002	3.0673	3.0673
H8	2.9868	2.2275	1.0972	3.0120	2.2768	3.0673	2.5002		3.5207	1.7767	3.9436
H9	2.9868	2.2275	3.0120	1.0972	2.2768	3.0673	2.5002	3.5207		3.9436	1.7767
H10	2.9868	2.2275	1.0972	3.0120	2.2768	2.5002	3.0673	1.7767	3.9436		3.5207
H11	2.9868	2.2275	3.0120	1.0972	2.2768	2.5002	3.0673	3.9436	1.7767	3.5207

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.824	O1	C2	C4	133.824
C2	C3	C5	88.427	C2	C3	H8	113.571
C2	C3	H10	113.571	C2	C4	C5	88.427
C2	C4	H9	113.571	C2	C4	H11	113.571
C3	C2	C4	92.352	C3	C5	C4	90.795
C3	C5	H6	114.155	C3	C5	H7	114.155
C4	C5	H6	114.155	C4	C5	H7	114.155
C5	C3	H8	116.133	C5	C3	H10	116.133
C5	C4	H9	116.133	C5	C4	H11	116.133
H6	C5	H7	108.709	H8	C3	H10	108.119
H9	C4	H11	108.119

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: BLYP/cc-pVTZ

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	-0.230
2	C	0.197
3	C	-0.189
4	C	-0.189
5	C	-0.140
6	H	0.087
7	H	0.087
8	H	0.095
9	H	0.095
10	H	0.095
11	H	0.095

<r²>	108.049
(<r²>)^1/2	10.395

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)