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	hartrees
Energy at 0K	-42.095648
Energy at 298.15K	-42.102382
Nuclear repulsion energy	88.829388

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3047	2969	33.26
2	A₁	3020	2943	16.72
3	A₁	1738	1693	270.48
4	A₁	1513	1474	1.22
5	A₁	1467	1430	0.69
6	A₁	1253	1221	5.16
7	A₁	958	933	2.29
8	A₁	837	816	0.94
9	A₁	664	647	2.98
10	A₂	3081	3002	0.00
11	A₂	1219	1188	0.00
12	A₂	959	935	0.00
13	A₂	675	658	0.00
14	B₁	3112	3033	58.18
15	B₁	3074	2995	9.25
16	B₁	1217	1186	0.01
17	B₁	1109	1081	0.31
18	B₁	750	730	5.60
19	B₁	397	387	0.77
20	B₁	49	48	5.37
21	B₂	3016	2939	32.68
22	B₂	1454	1417	28.27
23	B₂	1281	1248	5.17
24	B₂	1212	1181	0.60
25	B₂	1089	1061	103.94
26	B₂	927	904	0.31
27	B₂	443	431	4.36

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.944
C2	0.000	0.000	0.702
C3	0.000	1.125	-0.371
C4	0.000	-1.125	-0.371
C5	0.000	0.000	-1.481
H6	0.890	0.000	-2.118
H7	-0.890	0.000	-2.118
H8	-0.890	1.767	-0.335
H9	-0.890	-1.767	-0.335
H10	0.890	1.767	-0.335
H11	0.890	-1.767	-0.335

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.2414	2.5738	2.5738	3.4243	4.1583	4.1583	3.0180	3.0180	3.0180	3.0180
C2	1.2414		1.5551	1.5551	2.1829	2.9576	2.9576	2.2341	2.2341	2.2341	2.2341
C3	2.5738	1.5551		2.2501	1.5800	2.2604	2.2604	1.0979	3.0263	1.0979	3.0263
C4	2.5738	1.5551	2.2501		1.5800	2.2604	2.2604	3.0263	1.0979	3.0263	1.0979
C5	3.4243	2.1829	1.5800	1.5800		1.0947	1.0947	2.2862	2.2862	2.2862	2.2862
H6	4.1583	2.9576	2.2604	2.2604	1.0947		1.7797	3.0772	3.0772	2.5105	2.5105
H7	4.1583	2.9576	2.2604	2.2604	1.0947	1.7797		2.5105	2.5105	3.0772	3.0772
H8	3.0180	2.2341	1.0979	3.0263	2.2862	3.0772	2.5105		3.5346	1.7793	3.9572
H9	3.0180	2.2341	3.0263	1.0979	2.2862	3.0772	2.5105	3.5346		3.9572	1.7793
H10	3.0180	2.2341	1.0979	3.0263	2.2862	2.5105	3.0772	1.7793	3.9572		3.5346
H11	3.0180	2.2341	3.0263	1.0979	2.2862	2.5105	3.0772	3.9572	1.7793	3.5346

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.659	O1	C2	C4	133.659
C2	C3	C5	88.256	C2	C3	H8	113.615
C2	C3	H10	113.615	C2	C4	C5	88.256
C2	C4	H9	113.615	C2	C4	H11	113.615
C3	C2	C4	92.683	C3	C5	C4	90.805
C3	C5	H6	114.140	C3	C5	H7	114.140
C4	C5	H6	114.140	C4	C5	H7	114.140
C5	C3	H8	116.079	C5	C3	H10	116.079
C5	C4	H9	116.079	C5	C4	H11	116.079
H6	C5	H7	108.750	H8	C3	H10	108.261
H9	C4	H11	108.261

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: B3LYP/CEP-121G

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	-0.111
2	C	0.085
3	C	-0.353
4	C	-0.353
5	C	-0.243
6	H	0.141
7	H	0.141
8	H	0.173
9	H	0.173
10	H	0.173
11	H	0.173

<r²>	91.258
(<r²>)^1/2	9.553

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)