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	hartrees
Energy at 0K	-231.070106
Energy at 298.15K	-231.076753
Nuclear repulsion energy	164.565818

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3023	3000	28.29
2	A₁	2994	2971	9.01
3	A₁	1717	1704	206.10
4	A₁	1499	1488	0.45
5	A₁	1452	1441	1.86
6	A₁	1223	1214	5.09
7	A₁	933	926	1.47
8	A₁	812	806	1.47
9	A₁	647	642	1.10
10	A₂	3042	3019	0.00
11	A₂	1202	1193	0.00
12	A₂	945	938	0.00
13	A₂	659	654	0.00
14	B₁	3078	3054	36.35
15	B₁	3036	3013	8.43
16	B₁	1202	1193	0.04
17	B₁	1088	1080	0.51
18	B₁	748	742	5.91
19	B₁	397	394	0.37
20	B₁	61	61	4.44
21	B₂	2988	2966	18.89
22	B₂	1438	1427	17.85
23	B₂	1256	1247	3.75
24	B₂	1183	1174	0.00
25	B₂	1039	1031	112.11
26	B₂	887	880	0.70
27	B₂	434	431	1.96

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.920
C2	0.000	0.000	0.681
C3	0.000	1.125	-0.392
C4	0.000	-1.125	-0.392
C5	0.000	0.000	-1.502
H6	0.894	0.000	-2.142
H7	-0.894	0.000	-2.142
H8	-0.893	1.772	-0.359
H9	-0.893	-1.772	-0.359
H10	0.893	1.772	-0.359
H11	0.893	-1.772	-0.359

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.2385	2.5712	2.5712	3.4218	4.1593	4.1593	3.0219	3.0219	3.0219	3.0219
C2	1.2385		1.5549	1.5549	2.1834	2.9618	2.9618	2.2407	2.2407	2.2407	2.2407
C3	2.5712	1.5549		2.2493	1.5799	2.2642	2.2642	1.1036	3.0315	1.1036	3.0315
C4	2.5712	1.5549	2.2493		1.5799	2.2642	2.2642	3.0315	1.1036	3.0315	1.1036
C5	3.4218	2.1834	1.5799	1.5799		1.0997	1.0997	2.2900	2.2900	2.2900	2.2900
H6	4.1593	2.9618	2.2642	2.2642	1.0997		1.7882	3.0844	3.0844	2.5140	2.5140
H7	4.1593	2.9618	2.2642	2.2642	1.0997	1.7882		2.5140	2.5140	3.0844	3.0844
H8	3.0219	2.2407	1.1036	3.0315	2.2900	3.0844	2.5140		3.5444	1.7859	3.9689
H9	3.0219	2.2407	3.0315	1.1036	2.2900	3.0844	2.5140	3.5444		3.9689	1.7859
H10	3.0219	2.2407	1.1036	3.0315	2.2900	2.5140	3.0844	1.7859	3.9689		3.5444
H11	3.0219	2.2407	3.0315	1.1036	2.2900	2.5140	3.0844	3.9689	1.7859	3.5444

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.673	O1	C2	C4	133.673
C2	C3	C5	88.290	C2	C3	H8	113.810
C2	C3	H10	113.810	C2	C4	C5	88.290
C2	C4	H9	113.810	C2	C4	H11	113.810
C3	C2	C4	92.653	C3	C5	C4	90.767
C3	C5	H6	114.137	C3	C5	H7	114.137
C4	C5	H6	114.137	C4	C5	H7	114.137
C5	C3	H8	116.027	C5	C3	H10	116.027
C5	C4	H9	116.027	C5	C4	H11	116.027
H6	C5	H7	108.788	H8	C3	H10	108.029
H9	C4	H11	108.029

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: BLYP/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	-0.352
2	C	0.267
3	C	-0.261
4	C	-0.261
5	C	-0.251
6	H	0.126
7	H	0.126
8	H	0.152
9	H	0.152
10	H	0.152
11	H	0.152

<r²>	109.425
(<r²>)^1/2	10.461

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)