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	hartrees
Energy at 0K	-190.496200
Energy at 298.15K	-190.502019
HF Energy	-190.496200
Nuclear repulsion energy	116.875149

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	3544	3130	0.24	32.19	0.74	0.85
2	A	3515	3104	0.00	5.30	0.75	0.86
3	A	3350	2958	0.14	82.64	0.00	0.01
4	A	1906	1683	30.32	2.27	0.18	0.31
5	A	1671	1476	13.88	31.93	0.74	0.85
6	A	1668	1473	0.00	27.71	0.75	0.86
7	A	1548	1367	5.51	4.58	0.54	0.70
8	A	1157	1022	4.18	7.15	0.73	0.84
9	A	994	877	0.00	1.81	0.75	0.86
10	A	830	733	0.20	8.57	0.20	0.34
11	A	370	327	0.58	0.31	0.63	0.77
12	A	105	92	0.00	0.05	0.75	0.86
13	B	3543	3129	0.14	24.52	0.75	0.86
14	B	3517	3106	0.02	51.14	0.75	0.86
15	B	3347	2956	1.72	0.08	0.75	0.86
16	B	1677	1481	12.44	1.09	0.75	0.86
17	B	1671	1475	0.08	0.17	0.75	0.86
18	B	1541	1361	15.44	6.03	0.75	0.86
19	B	1304	1151	86.88	0.08	0.75	0.86
20	B	1179	1041	8.50	0.29	0.75	0.86
21	B	991	875	1.07	2.91	0.75	0.86
22	B	510	450	7.33	1.81	0.75	0.86
23	B	485	428	0.04	0.97	0.75	0.86
24	B	152	134	0.03	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.203
O2	0.000	0.000	1.449
C3	0.000	1.304	-0.641
C4	0.000	-1.304	-0.641
H5	-0.000	2.183	0.014
H6	0.000	-2.183	0.014
H7	0.889	1.334	-1.287
H8	-0.889	1.334	-1.287
H9	-0.889	-1.334	-1.287
H10	0.889	-1.334	-1.287

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2464	1.5531	1.5531	2.1914	2.1914	2.1880	2.1880	2.1880	2.1880
O2	1.2464		2.4636	2.4636	2.6126	2.6126	3.1708	3.1709	3.1708	3.1709
C3	1.5531	2.4636		2.6078	1.0968	3.5483	1.0989	1.0989	2.8572	2.8571
C4	1.5531	2.4636	2.6078		3.5483	1.0968	2.8572	2.8571	1.0989	1.0989
H5	2.1914	2.6126	1.0968	3.5483		4.3666	1.7902	1.7902	3.8538	3.8538
H6	2.1914	2.6126	3.5483	1.0968	4.3666		3.8538	3.8538	1.7902	1.7902
H7	2.1880	3.1708	1.0989	2.8572	1.7902	3.8538		1.7776	3.2056	2.6673
H8	2.1880	3.1709	1.0989	2.8571	1.7902	3.8538	1.7776		2.6673	3.2051
H9	2.1880	3.1708	2.8572	1.0989	3.8538	1.7902	3.2056	2.6673		1.7776
H10	2.1880	3.1709	2.8571	1.0989	3.8538	1.7902	2.6673	3.2051	1.7776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.391	C1	C3	H7	109.996
C1	C3	H8	109.996	C1	C4	H6	110.391
C1	C4	H9	109.996	C1	C4	H10	109.996
O2	C1	C3	122.911	O2	C1	C4	122.911
C3	C1	C4	114.179	H5	C3	H7	109.231
H5	C3	H8	109.231	H6	C4	H9	109.231
H6	C4	H10	109.231	H7	C3	H8	107.950
H9	C4	H10	107.950

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: HSEh1PBE/STO-3G

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	0.161
2	O	-0.182
3	C	-0.257
4	C	-0.257
5	H	0.091
6	H	0.091
7	H	0.088
8	H	0.088
9	H	0.088
10	H	0.088

<r²>	83.357
(<r²>)^1/2	9.130

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: HSEh1PBE/STO-3G

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)