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	hartrees
Energy at 0K	-193.011897
Energy at 298.15K	-193.017787
HF Energy	-193.011897
Nuclear repulsion energy	119.931629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3166	3166	4.97	64.05	0.58	0.73
2	A	3106	3106	0.00	10.76	0.75	0.86
3	A	3049	3049	5.44	299.02	0.00	0.01
4	A	1825	1825	200.87	12.60	0.58	0.73
5	A	1464	1464	31.34	11.32	0.61	0.76
6	A	1457	1457	0.00	8.16	0.75	0.86
7	A	1378	1378	20.67	1.28	0.68	0.81
8	A	1079	1079	0.04	1.78	0.17	0.28
9	A	873	873	0.00	0.15	0.75	0.86
10	A	804	804	1.66	14.72	0.10	0.19
11	A	379	379	1.84	0.52	0.67	0.80
12	A	33	33	0.00	0.20	0.75	0.86
13	B	3165	3165	10.20	50.58	0.75	0.86
14	B	3113	3113	12.97	90.67	0.75	0.86
15	B	3042	3042	0.51	1.89	0.75	0.86
16	B	1481	1481	21.89	0.01	0.75	0.86
17	B	1451	1451	0.56	1.05	0.75	0.86
18	B	1386	1386	79.36	0.01	0.75	0.86
19	B	1244	1244	59.73	4.52	0.75	0.86
20	B	1115	1115	3.32	0.15	0.75	0.86
21	B	887	887	5.60	1.28	0.75	0.86
22	B	537	537	14.71	1.19	0.75	0.86
23	B	491	491	0.38	0.29	0.75	0.86
24	B	135	135	0.04	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.185
O2	0.000	0.000	1.390
C3	0.000	1.280	-0.609
C4	0.000	-1.280	-0.609
H5	0.001	2.137	0.060
H6	-0.001	-2.137	0.060
H7	0.876	1.319	-1.261
H8	-0.877	1.320	-1.260
H9	-0.876	-1.319	-1.261
H10	0.877	-1.320	-1.260

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2052	1.5066	1.5066	2.1408	2.1408	2.1446	2.1447	2.1446	2.1447
O2	1.2052		2.3742	2.3742	2.5174	2.5174	3.0882	3.0879	3.0882	3.0879
C3	1.5066	2.3742		2.5605	1.0872	3.4823	1.0928	1.0928	2.8197	2.8203
C4	1.5066	2.3742	2.5605		3.4823	1.0872	2.8197	2.8203	1.0928	1.0928
H5	2.1408	2.5174	1.0872	3.4823		4.2744	1.7832	1.7833	3.8028	3.8029
H6	2.1408	2.5174	3.4823	1.0872	4.2744		3.8028	3.8029	1.7832	1.7833
H7	2.1446	3.0882	1.0928	2.8197	1.7832	3.8028		1.7535	3.1680	2.6395
H8	2.1447	3.0879	1.0928	2.8203	1.7833	3.8029	1.7535		2.6395	3.1696
H9	2.1446	3.0882	2.8197	1.0928	3.8028	1.7832	3.1680	2.6395		1.7535
H10	2.1447	3.0879	2.8203	1.0928	3.8029	1.7833	2.6395	3.1696	1.7535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.204	C1	C3	H7	110.168
C1	C3	H8	110.175	C1	C4	H6	110.204
C1	C4	H9	110.168	C1	C4	H10	110.175
O2	C1	C3	121.815	O2	C1	C4	121.815
C3	C1	C4	116.371	H5	C3	H7	109.764
H5	C3	H8	109.773	H6	C4	H9	109.764
H6	C4	H10	109.773	H7	C3	H8	106.695
H9	C4	H10	106.695

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

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	C	0.388
2	O	-0.710
3	C	-0.277
4	C	-0.277
5	H	0.134
6	H	0.134
7	H	0.152
8	H	0.152
9	H	0.152
10	H	0.152

<r²>	81.318
(<r²>)^1/2	9.018

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)