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	hartrees
Energy at 0K	-230.594013
Energy at 298.15K	-230.600883
HF Energy	-229.812321
Nuclear repulsion energy	167.786377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	3022	28.00
2	A'	3221	3000	3.15
3	A'	3179	2962	22.55
4	A'	3159	2943	8.68
5	A'	1939	1807	299.17
6	A'	1556	1449	0.26
7	A'	1508	1404	1.73
8	A'	1291	1203	4.31
9	A'	1244	1159	0.76
10	A'	1133	1056	0.11
11	A'	1001	933	1.57
12	A'	888	828	1.09
13	A'	758	706	2.37
14	A'	695	647	2.74
15	A'	407	379	1.74
16	A'	79	74	4.20
17	A"	3226	3005	4.90
18	A"	3156	2940	14.01
19	A"	1495	1393	16.49
20	A"	1311	1222	7.27
21	A"	1259	1173	5.52
22	A"	1222	1138	1.91
23	A"	1138	1060	63.73
24	A"	969	903	0.19
25	A"	955	890	0.02
26	A"	678	631	0.03
27	A"	474	441	6.28

Atom	x (Å)	y (Å)	z (Å)
O1	-0.083	1.873	0.000
C2	-0.031	0.673	0.000
C3	0.032	-0.382	1.110
C4	0.032	-0.382	-1.110
C5	0.032	-1.474	0.000
H6	0.915	-2.104	0.000
H7	-0.851	-2.108	0.000
H8	-0.831	-0.372	1.774
H9	-0.831	-0.372	-1.774
H10	0.937	-0.319	1.713
H11	0.937	-0.319	-1.713

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.2008	2.5166	2.5166	3.3485	4.1005	4.0540	2.9576	2.9576	2.9633	2.9633
C2	1.2008		1.5335	1.5335	2.1478	2.9341	2.8994	2.2091	2.2091	2.2038	2.2038
C3	2.5166	1.5335		2.2209	1.5568	2.2311	2.2335	1.0882	3.0105	1.0893	2.9660
C4	2.5166	1.5335	2.2209		1.5568	2.2311	2.2335	3.0105	1.0882	2.9660	1.0893
C5	3.3485	2.1478	1.5568	1.5568		1.0853	1.0867	2.2590	2.2590	2.2556	2.2556
H6	4.1005	2.9341	2.2311	2.2311	1.0853		1.7657	3.0320	3.0320	2.4745	2.4745
H7	4.0540	2.8994	2.2335	2.2335	1.0867	1.7657		2.4815	2.4815	3.0545	3.0545
H8	2.9576	2.2091	1.0882	3.0105	2.2590	3.0320	2.4815		3.5477	1.7693	3.9100
H9	2.9576	2.2091	3.0105	1.0882	2.2590	3.0320	2.4815	3.5477		3.9100	1.7693
H10	2.9633	2.2038	1.0893	2.9660	2.2556	2.4745	3.0545	1.7693	3.9100		3.4268
H11	2.9633	2.2038	2.9660	1.0893	2.2556	2.4745	3.0545	3.9100	1.7693	3.4268

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.596	O1	C2	C4	133.596
C2	C3	C5	88.052	C2	C3	H8	113.758
C2	C3	H10	113.246	C2	C4	C5	88.052
C2	C4	H9	113.758	C2	C4	H11	113.246
C3	C2	C4	92.796	C3	C5	C4	91.004
C3	C5	H6	114.035	C3	C5	H7	114.142
C4	C5	H6	114.035	C4	C5	H7	114.142
C5	C3	H8	116.182	C5	C3	H10	115.821
C5	C4	H9	116.182	C5	C4	H11	115.821
H6	C5	H7	108.770	H8	C3	H10	108.696
H9	C4	H11	108.696

All results from a given calculation for C₄H₆O (Cyclobutanone)

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

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/6-31+G**

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)