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	hartrees
Energy at 0K	-192.980154
Energy at 298.15K	-192.985891
HF Energy	-192.980154
Nuclear repulsion energy	118.962176

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	3082	3082	5.36	65.71	0.57	0.73
2	A	3021	3021	0.00	13.53	0.75	0.86
3	A	2968	2968	6.04	316.79	0.00	0.00
4	A	1731	1731	179.89	12.64	0.59	0.74
5	A	1418	1418	32.18	12.20	0.59	0.75
6	A	1410	1410	0.00	8.72	0.75	0.86
7	A	1326	1326	23.14	1.79	0.56	0.71
8	A	1041	1041	0.05	1.68	0.14	0.25
9	A	840	840	0.00	0.07	0.75	0.86
10	A	771	771	2.73	15.08	0.11	0.20
11	A	369	369	1.71	0.71	0.64	0.78
12	A	14	14	0.00	0.32	0.75	0.86
13	B	3081	3081	10.64	55.68	0.75	0.86
14	B	3027	3027	12.64	95.89	0.75	0.86
15	B	2961	2961	0.83	4.16	0.75	0.86
16	B	1434	1434	21.25	0.02	0.75	0.86
17	B	1406	1406	0.57	1.37	0.75	0.86
18	B	1328	1328	69.28	0.13	0.75	0.86
19	B	1195	1195	69.23	6.75	0.75	0.86
20	B	1071	1071	2.52	0.09	0.75	0.86
21	B	849	849	9.04	1.53	0.75	0.86
22	B	518	518	11.80	1.18	0.75	0.86
23	B	473	473	0.14	0.19	0.75	0.86
24	B	126	126	0.00	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	1.404
C3	0.000	1.289	-0.614
C4	0.000	-1.289	-0.614
H5	-0.000	2.152	0.059
H6	0.000	-2.152	0.059
H7	0.882	1.331	-1.272
H8	-0.882	1.330	-1.272
H9	-0.882	-1.331	-1.272
H10	0.882	-1.330	-1.272

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2191	1.5166	1.5166	2.1558	2.1558	2.1609	2.1609	2.1609	2.1609
O2	1.2191		2.3948	2.3948	2.5380	2.5380	3.1156	3.1157	3.1156	3.1157
C3	1.5166	2.3948		2.5777	1.0947	3.5062	1.1006	1.1006	2.8410	2.8408
C4	1.5166	2.3948	2.5777		3.5062	1.0947	2.8410	2.8408	1.1006	1.1006
H5	2.1558	2.5380	1.0947	3.5062		4.3042	1.7952	1.7952	3.8310	3.8310
H6	2.1558	2.5380	3.5062	1.0947	4.3042		3.8310	3.8310	1.7952	1.7952
H7	2.1609	3.1156	1.1006	2.8410	1.7952	3.8310		1.7634	3.1925	2.6610
H8	2.1609	3.1157	1.1006	2.8408	1.7952	3.8310	1.7634		2.6610	3.1920
H9	2.1609	3.1156	2.8410	1.1006	3.8310	1.7952	3.1925	2.6610		1.7634
H10	2.1609	3.1157	2.8408	1.1006	3.8310	1.7952	2.6610	3.1920	1.7634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.253	C1	C3	H7	110.299
C1	C3	H8	110.302	C1	C4	H6	110.253
C1	C4	H9	110.299	C1	C4	H10	110.302
O2	C1	C3	121.803	O2	C1	C4	121.803
C3	C1	C4	116.393	H5	C3	H7	109.720
H5	C3	H8	109.722	H6	C4	H9	109.720
H6	C4	H10	109.722	H7	C3	H8	106.473
H9	C4	H10	106.473

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: PBEPBEultrafine/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	0.326
2	O	-0.664
3	C	-0.247
4	C	-0.247
5	H	0.129
6	H	0.129
7	H	0.143
8	H	0.143
9	H	0.143
10	H	0.143

<r²>	82.533
(<r²>)^1/2	9.085

All results from a given calculation for CH3COCH3 (Acetone)

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

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)