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	hartrees
Energy at 0K	-230.530687
Energy at 298.15K	-230.537527
HF Energy	-229.796939
Nuclear repulsion energy	167.546648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	3010	23.77
2	A'	3182	2986	3.30
3	A'	3150	2956	19.57
4	A'	3129	2936	6.66
5	A'	1961	1840	245.34
6	A'	1563	1467	0.78
7	A'	1514	1421	1.37
8	A'	1294	1214	5.31
9	A'	1255	1178	0.17
10	A'	1140	1070	0.55
11	A'	1008	946	1.39
12	A'	885	831	0.45
13	A'	766	719	3.45
14	A'	697	654	2.47
15	A'	411	386	1.38
16	A'	63	59	3.82
17	A"	3187	2990	2.53
18	A"	3125	2932	10.36
19	A"	1502	1409	18.01
20	A"	1318	1236	8.84
21	A"	1266	1188	3.29
22	A"	1233	1157	2.48
23	A"	1147	1076	78.89
24	A"	987	926	0.18
25	A"	967	907	0.01
26	A"	682	640	0.00
27	A"	474	445	5.43

Atom	x (Å)	y (Å)	z (Å)
O1	-0.079	1.873	0.000
C2	-0.029	0.675	0.000
C3	0.030	-0.382	1.111
C4	0.030	-0.382	-1.111
C5	0.030	-1.473	0.000
H6	0.917	-2.108	0.000
H7	-0.856	-2.112	0.000
H8	-0.837	-0.374	1.778
H9	-0.837	-0.374	-1.778
H10	0.938	-0.322	1.721
H11	0.938	-0.322	-1.721

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.1998	2.5168	2.5168	3.3481	4.1044	4.0602	2.9642	2.9642	2.9693	2.9693
C2	1.1998		1.5346	1.5346	2.1485	2.9393	2.9066	2.2169	2.2169	2.2113	2.2113
C3	2.5168	1.5346		2.2218	1.5568	2.2360	2.2385	1.0942	3.0166	1.0952	2.9743
C4	2.5168	1.5346	2.2218		1.5568	2.2360	2.2385	3.0166	1.0942	2.9743	1.0952
C5	3.3481	2.1485	1.5568	1.5568		1.0911	1.0925	2.2633	2.2633	2.2604	2.2604
H6	4.1044	2.9393	2.2360	2.2360	1.0911		1.7735	3.0410	3.0410	2.4801	2.4801
H7	4.0602	2.9066	2.2385	2.2385	1.0925	1.7735		2.4866	2.4866	3.0630	3.0630
H8	2.9642	2.2169	1.0942	3.0166	2.2633	3.0410	2.4866		3.5568	1.7762	3.9238
H9	2.9642	2.2169	3.0166	1.0942	2.2633	3.0410	2.4866	3.5568		3.9238	1.7762
H10	2.9693	2.2113	1.0952	2.9743	2.2604	2.4801	3.0630	1.7762	3.9238		3.4418
H11	2.9693	2.2113	2.9743	1.0952	2.2604	2.4801	3.0630	3.9238	1.7762	3.4418

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.614	O1	C2	C4	133.614
C2	C3	C5	88.049	C2	C3	H8	113.941
C2	C3	H10	113.412	C2	C4	C5	88.049
C2	C4	H9	113.941	C2	C4	H11	113.412
C3	C2	C4	92.762	C3	C5	C4	91.055
C3	C5	H6	114.068	C3	C5	H7	114.181
C4	C5	H6	114.068	C4	C5	H7	114.181
C5	C3	H8	116.150	C5	C3	H10	115.838
C5	C4	H9	116.150	C5	C4	H11	115.838
H6	C5	H7	108.618	H8	C3	H10	108.449
H9	C4	H11	108.449

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: MP3=FULL/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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All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: MP3=FULL/6-31G*

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)