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	hartrees
Energy at 0K	-192.926111
Energy at 298.15K	-192.932016
HF Energy	-192.926111
Nuclear repulsion energy	119.404990

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	3200	3050	6.02	70.84	0.61	0.75
2	A	3139	2992	0.00	10.05	0.75	0.86
3	A	3076	2932	5.20	204.31	0.01	0.02
4	A	1861	1774	161.04	6.75	0.46	0.63
5	A	1495	1425	25.51	30.51	0.73	0.84
6	A	1490	1420	0.00	30.61	0.75	0.86
7	A	1407	1341	18.30	3.01	0.69	0.82
8	A	1094	1043	0.09	4.05	0.56	0.72
9	A	890	849	0.00	3.56	0.75	0.86
10	A	808	770	0.78	10.94	0.16	0.28
11	A	377	360	1.33	0.35	0.50	0.66
12	A	40	38	0.00	0.07	0.75	0.86
13	B	3199	3049	8.65	55.76	0.75	0.86
14	B	3145	2998	15.60	105.59	0.75	0.86
15	B	3070	2926	0.95	0.57	0.75	0.86
16	B	1513	1442	23.74	0.36	0.75	0.86
17	B	1485	1415	0.28	1.63	0.75	0.86
18	B	1415	1349	80.09	4.99	0.75	0.86
19	B	1259	1200	67.21	0.71	0.75	0.86
20	B	1131	1078	5.47	0.01	0.75	0.86
21	B	900	858	3.77	3.40	0.75	0.86
22	B	534	509	14.82	1.64	0.75	0.86
23	B	489	466	0.19	1.07	0.75	0.86
24	B	137	131	0.14	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.185
O2	0.000	0.000	1.397
C3	0.000	1.285	-0.613
C4	0.000	-1.285	-0.613
H5	0.000	2.141	0.064
H6	-0.000	-2.141	0.064
H7	0.880	1.332	-1.265
H8	-0.881	1.332	-1.265
H9	-0.880	-1.332	-1.265
H10	0.881	-1.332	-1.265

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2118	1.5126	1.5126	2.1448	2.1448	2.1567	2.1567	2.1567	2.1567
O2	1.2118		2.3853	2.3853	2.5223	2.5223	3.1041	3.1038	3.1041	3.1038
C3	1.5126	2.3853		2.5703	1.0914	3.4928	1.0967	1.0967	2.8369	2.8373
C4	1.5126	2.3853	2.5703		3.4928	1.0914	2.8369	2.8373	1.0967	1.0967
H5	2.1448	2.5223	1.0914	3.4928		4.2828	1.7881	1.7881	3.8217	3.8217
H6	2.1448	2.5223	3.4928	1.0914	4.2828		3.8217	3.8217	1.7881	1.7881
H7	2.1567	3.1041	1.0967	2.8369	1.7881	3.8217		1.7607	3.1923	2.6637
H8	2.1567	3.1038	1.0967	2.8373	1.7881	3.8217	1.7607		2.6637	3.1936
H9	2.1567	3.1041	2.8369	1.0967	3.8217	1.7881	3.1923	2.6637		1.7607
H10	2.1567	3.1038	2.8373	1.0967	3.8217	1.7881	2.6637	3.1936	1.7607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.853	C1	C3	H7	110.480
C1	C3	H8	110.479	C1	C4	H6	109.853
C1	C4	H9	110.480	C1	C4	H10	110.479
O2	C1	C3	121.826	O2	C1	C4	121.826
C3	C1	C4	116.348	H5	C3	H7	109.601
H5	C3	H8	109.601	H6	C4	H9	109.601
H6	C4	H10	109.601	H7	C3	H8	106.775
H9	C4	H10	106.775

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: PBE1PBE/6-31G**

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	0.452
2	O	-0.427
3	C	-0.611
4	C	-0.611
5	H	0.210
6	H	0.210
7	H	0.194
8	H	0.194
9	H	0.194
10	H	0.194

<r²>	81.576
(<r²>)^1/2	9.032

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)