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	hartrees
Energy at 0K	-193.052550
Energy at 298.15K	-193.058389
HF Energy	-193.052550
Nuclear repulsion energy	118.745326

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	3110	3110	11.28	72.90	0.60	0.75
2	A	3045	3045	0.00	10.88	0.75	0.86
3	A	2987	2987	8.45	214.57	0.01	0.01
4	A	1766	1766	147.46	6.44	0.39	0.56
5	A	1441	1441	20.60	27.04	0.72	0.83
6	A	1436	1436	0.00	26.42	0.75	0.86
7	A	1347	1347	15.81	4.66	0.49	0.65
8	A	1059	1059	0.00	3.84	0.50	0.67
9	A	856	856	0.00	1.95	0.75	0.86
10	A	760	760	1.88	12.35	0.15	0.25
11	A	372	372	1.20	0.44	0.52	0.68
12	A	46	46	0.00	0.07	0.75	0.86
13	B	3108	3108	15.58	56.36	0.75	0.86
14	B	3052	3052	23.27	103.35	0.75	0.86
15	B	2980	2980	2.86	1.29	0.75	0.86
16	B	1461	1461	14.45	0.13	0.75	0.86
17	B	1431	1431	0.10	1.50	0.75	0.86
18	B	1345	1345	45.00	5.06	0.75	0.86
19	B	1196	1196	81.63	0.84	0.75	0.86
20	B	1089	1089	3.25	0.09	0.75	0.86
21	B	854	854	11.39	2.83	0.75	0.86
22	B	516	516	11.99	1.64	0.75	0.86
23	B	479	479	0.20	0.68	0.75	0.86
24	B	143	143	0.06	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.193
O2	0.000	0.000	1.409
C3	0.000	1.291	-0.619
C4	0.000	-1.291	-0.619
H5	-0.000	2.157	0.050
H6	0.000	-2.157	0.050
H7	0.882	1.327	-1.275
H8	-0.881	1.327	-1.276
H9	-0.882	-1.327	-1.275
H10	0.881	-1.327	-1.276

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2153	1.5256	1.5256	2.1619	2.1619	2.1671	2.1673	2.1671	2.1673
O2	1.2153		2.4040	2.4040	2.5497	2.5497	3.1213	3.1217	3.1213	3.1217
C3	1.5256	2.4040		2.5826	1.0939	3.5126	1.0997	1.0997	2.8401	2.8399
C4	1.5256	2.4040	2.5826		3.5126	1.0939	2.8401	2.8399	1.0997	1.0997
H5	2.1619	2.5497	1.0939	3.5126		4.3143	1.7947	1.7948	3.8307	3.8308
H6	2.1619	2.5497	3.5126	1.0939	4.3143		3.8307	3.8308	1.7947	1.7948
H7	2.1671	3.1213	1.0997	2.8401	1.7947	3.8307		1.7633	3.1875	2.6548
H8	2.1673	3.1217	1.0997	2.8399	1.7948	3.8308	1.7633		2.6548	3.1867
H9	2.1671	3.1213	2.8401	1.0997	3.8307	1.7947	3.1875	2.6548		1.7633
H10	2.1673	3.1217	2.8399	1.0997	3.8308	1.7948	2.6548	3.1867	1.7633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.151	C1	C3	H7	110.215
C1	C3	H8	110.228	C1	C4	H6	110.151
C1	C4	H9	110.215	C1	C4	H10	110.228
O2	C1	C3	122.178	O2	C1	C4	122.178
C3	C1	C4	115.644	H5	C3	H7	109.793
H5	C3	H8	109.804	H6	C4	H9	109.793
H6	C4	H10	109.804	H7	C3	H8	106.587
H9	C4	H10	106.587

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B97D3/6-31G(2df,p)

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	0.394
2	O	-0.291
3	C	-0.475
4	C	-0.475
5	H	0.145
6	H	0.145
7	H	0.139
8	H	0.139
9	H	0.139
10	H	0.139

<r²>	82.290
(<r²>)^1/2	9.071

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B97D3/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)