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	hartrees
Energy at 0K	-193.017172
Energy at 298.15K	-193.023044
HF Energy	-193.017172
Nuclear repulsion energy	119.905147

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	3167	3046	4.68	63.70	0.57	0.72
2	A	3108	2989	0.00	10.84	0.75	0.86
3	A	3051	2934	5.52	323.31	0.00	0.01
4	A	1817	1747	199.47	13.12	0.54	0.70
5	A	1461	1406	30.66	11.33	0.60	0.75
6	A	1456	1400	0.00	8.08	0.75	0.86
7	A	1377	1324	20.73	1.40	0.58	0.74
8	A	1080	1039	0.02	1.76	0.13	0.23
9	A	876	842	0.00	0.18	0.75	0.86
10	A	804	773	1.60	14.97	0.10	0.18
11	A	379	365	1.80	0.54	0.64	0.78
12	A	23	22	0.00	0.19	0.75	0.86
13	B	3166	3045	9.97	50.85	0.75	0.86
14	B	3115	2996	12.31	91.54	0.75	0.86
15	B	3045	2928	0.50	1.70	0.75	0.86
16	B	1480	1423	21.06	0.02	0.75	0.86
17	B	1449	1394	0.48	1.03	0.75	0.86
18	B	1386	1333	78.78	0.00	0.75	0.86
19	B	1244	1197	57.92	4.86	0.75	0.86
20	B	1117	1074	3.36	0.20	0.75	0.86
21	B	889	855	5.97	1.21	0.75	0.86
22	B	536	516	14.77	1.13	0.75	0.86
23	B	490	472	0.38	0.32	0.75	0.86
24	B	133	128	0.04	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.184
O2	0.000	0.000	1.391
C3	0.000	1.280	-0.609
C4	0.000	-1.280	-0.609
H5	0.000	2.137	0.060
H6	-0.000	-2.137	0.060
H7	0.877	1.319	-1.261
H8	-0.877	1.319	-1.260
H9	-0.877	-1.319	-1.261
H10	0.877	-1.319	-1.260

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2069	1.5062	1.5062	2.1405	2.1405	2.1439	2.1440	2.1439	2.1440
O2	1.2069		2.3751	2.3751	2.5177	2.5177	3.0889	3.0888	3.0889	3.0888
C3	1.5062	2.3751		2.5601	1.0872	3.4818	1.0928	1.0928	2.8191	2.8193
C4	1.5062	2.3751	2.5601		3.4818	1.0872	2.8191	2.8193	1.0928	1.0928
H5	2.1405	2.5177	1.0872	3.4818		4.2737	1.7836	1.7836	3.8020	3.8020
H6	2.1405	2.5177	3.4818	1.0872	4.2737		3.8020	3.8020	1.7836	1.7836
H7	2.1439	3.0889	1.0928	2.8191	1.7836	3.8020		1.7535	3.1673	2.6380
H8	2.1440	3.0888	1.0928	2.8193	1.7836	3.8020	1.7535		2.6380	3.1680
H9	2.1439	3.0889	2.8191	1.0928	3.8020	1.7836	3.1673	2.6380		1.7535
H10	2.1440	3.0888	2.8193	1.0928	3.8020	1.7836	2.6380	3.1680	1.7535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.198	C1	C3	H7	110.139
C1	C3	H8	110.144	C1	C4	H6	110.198
C1	C4	H9	110.139	C1	C4	H10	110.144
O2	C1	C3	121.805	O2	C1	C4	121.805
C3	C1	C4	116.390	H5	C3	H7	109.796
H5	C3	H8	109.802	H6	C4	H9	109.796
H6	C4	H10	109.802	H7	C3	H8	106.700
H9	C4	H10	106.700

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: HSEh1PBE/aug-cc-pVTZ

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	0.546
2	O	-0.652
3	C	-0.619
4	C	-0.619
5	H	0.205
6	H	0.205
7	H	0.234
8	H	0.234
9	H	0.234
10	H	0.234

<r²>	81.328
(<r²>)^1/2	9.018

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)