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	hartrees
Energy at 0K	-231.261750
Energy at 298.15K	-231.268476
HF Energy	-231.261750
Nuclear repulsion energy	167.225872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3030	29.66
2	A'	3108	3000	6.27
3	A'	3082	2974	26.50
4	A'	3057	2950	8.03
5	A'	1871	1806	261.35
6	A'	1504	1452	0.07
7	A'	1454	1403	2.31
8	A'	1239	1196	2.73
9	A'	1224	1181	0.72
10	A'	1093	1055	0.23
11	A'	973	939	1.30
12	A'	855	825	1.56
13	A'	726	700	3.09
14	A'	671	648	2.51
15	A'	396	382	0.59
16	A'	76	73	3.24
17	A"	3114	3005	5.59
18	A"	3053	2946	18.13
19	A"	1436	1386	10.29
20	A"	1270	1225	8.48
21	A"	1233	1190	1.14
22	A"	1177	1135	0.58
23	A"	1073	1035	78.14
24	A"	938	905	0.64
25	A"	926	893	0.71
26	A"	617	596	0.04
27	A"	457	441	2.66

Atom	x (Å)	y (Å)	z (Å)
O1	-0.077	1.878	0.000
C2	-0.027	0.682	0.000
C3	0.029	-0.384	1.111
C4	0.029	-0.384	-1.111
C5	0.029	-1.480	0.000
H6	0.915	-2.116	0.000
H7	-0.857	-2.118	0.000
H8	-0.836	-0.374	1.781
H9	-0.836	-0.374	-1.781
H10	0.935	-0.327	1.724
H11	0.935	-0.327	-1.724

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.1978	2.5226	2.5226	3.3597	4.1154	4.0715	2.9703	2.9703	2.9765	2.9765
C2	1.1978		1.5405	1.5405	2.1620	2.9515	2.9199	2.2229	2.2229	2.2165	2.2165
C3	2.5226	1.5405		2.2226	1.5607	2.2404	2.2420	1.0938	3.0186	1.0949	2.9766
C4	2.5226	1.5405	2.2226		1.5607	2.2404	2.2420	3.0186	1.0938	2.9766	1.0949
C5	3.3597	2.1620	1.5607	1.5607		1.0905	1.0920	2.2673	2.2673	2.2625	2.2625
H6	4.1154	2.9515	2.2404	2.2404	1.0905		1.7720	3.0444	3.0444	2.4838	2.4838
H7	4.0715	2.9199	2.2420	2.2420	1.0920	1.7720		2.4920	2.4920	3.0639	3.0639
H8	2.9703	2.2229	1.0938	3.0186	2.2673	3.0444	2.4920		3.5614	1.7725	3.9266
H9	2.9703	2.2229	3.0186	1.0938	2.2673	3.0444	2.4920	3.5614		3.9266	1.7725
H10	2.9765	2.2165	1.0949	2.9766	2.2625	2.4838	3.0639	1.7725	3.9266		3.4471
H11	2.9765	2.2165	2.9766	1.0949	2.2625	2.4838	3.0639	3.9266	1.7725	3.4471

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.828	O1	C2	C4	133.828
C2	C3	C5	88.392	C2	C3	H8	114.019
C2	C3	H10	113.425	C2	C4	C5	88.392
C2	C4	H9	114.019	C2	C4	H11	113.425
C3	C2	C4	92.338	C3	C5	C4	90.802
C3	C5	H6	114.177	C3	C5	H7	114.219
C4	C5	H6	114.177	C4	C5	H7	114.219
C5	C3	H8	116.219	C5	C3	H10	115.744
C5	C4	H9	116.219	C5	C4	H11	115.744
H6	C5	H7	108.568	H8	C3	H10	108.161
H9	C4	H11	108.161

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)