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	hartrees
Energy at 0K	-193.034948
Energy at 298.15K	-193.040943
HF Energy	-193.034948
Nuclear repulsion energy	118.830329

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	3196	3196	6.40	69.72	0.63	0.77
2	A	3138	3138	0.00	8.92	0.75	0.86
3	A	3067	3067	6.93	212.23	0.01	0.02
4	A	1779	1779	127.97	4.64	0.50	0.67
5	A	1519	1519	33.44	35.79	0.73	0.85
6	A	1518	1518	0.26	36.29	0.75	0.86
7	A	1452	1452	26.69	3.49	0.72	0.84
8	A	1122	1122	0.00	5.27	0.61	0.76
9	A	939	939	0.00	4.36	0.75	0.86
10	A	813	813	0.19	11.62	0.16	0.27
11	A	394	394	1.44	0.42	0.54	0.71
12	A	50	50	0.00	0.11	0.75	0.86
13	B	3195	3195	11.24	54.76	0.75	0.86
14	B	3144	3144	20.86	110.29	0.75	0.86
15	B	3063	3063	1.92	0.31	0.75	0.86
16	B	1539	1539	34.62	0.40	0.75	0.86
17	B	1512	1512	2.19	1.46	0.75	0.86
18	B	1446	1446	68.23	6.37	0.75	0.86
19	B	1290	1290	87.60	0.04	0.75	0.86
20	B	1161	1161	6.83	0.06	0.75	0.86
21	B	942	942	2.85	3.29	0.75	0.86
22	B	541	541	15.62	2.46	0.75	0.86
23	B	502	502	0.13	1.51	0.75	0.86
24	B	137	137	0.17	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.175
O2	0.000	0.000	1.411
C3	0.000	1.287	-0.617
C4	0.000	-1.287	-0.617
H5	-0.002	2.141	0.061
H6	0.002	-2.141	0.061
H7	0.884	1.337	-1.264
H8	-0.881	1.335	-1.268
H9	-0.884	-1.337	-1.264
H10	0.881	-1.335	-1.268

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2360	1.5112	1.5112	2.1436	2.1436	2.1539	2.1541	2.1539	2.1541
O2	1.2360		2.4022	2.4022	2.5308	2.5308	3.1185	3.1201	3.1185	3.1201
C3	1.5112	2.4022		2.5734	1.0907	3.4938	1.0962	1.0961	2.8429	2.8411
C4	1.5112	2.4022	2.5734		3.4938	1.0907	2.8429	2.8411	1.0962	1.0961
H5	2.1436	2.5308	1.0907	3.4938		4.2812	1.7853	1.7854	3.8244	3.8243
H6	2.1436	2.5308	3.4938	1.0907	4.2812		3.8244	3.8243	1.7853	1.7854
H7	2.1539	3.1185	1.0962	2.8429	1.7853	3.8244		1.7646	3.2050	2.6717
H8	2.1541	3.1201	1.0961	2.8411	1.7854	3.8243	1.7646		2.6717	3.1986
H9	2.1539	3.1185	2.8429	1.0962	3.8244	1.7853	3.2050	2.6717		1.7646
H10	2.1541	3.1201	2.8411	1.0961	3.8243	1.7854	2.6717	3.1986	1.7646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.898	C1	C3	H7	110.389
C1	C3	H8	110.405	C1	C4	H6	109.898
C1	C4	H9	110.389	C1	C4	H10	110.405
O2	C1	C3	121.632	O2	C1	C4	121.632
C3	C1	C4	116.737	H5	C3	H7	109.445
H5	C3	H8	109.457	H6	C4	H9	109.445
H6	C4	H10	109.457	H7	C3	H8	107.200
H9	C4	H10	107.200

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: wB97X-D/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	0.366
2	O	-0.414
3	C	-0.541
4	C	-0.541
5	H	0.201
6	H	0.201
7	H	0.182
8	H	0.182
9	H	0.182
10	H	0.182

<r²>	82.241
(<r²>)^1/2	9.069

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: wB97X-D/6-31G

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)