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	hartrees
Energy at 0K	-193.171721
Energy at 298.15K	-193.177654
HF Energy	-193.171721
Nuclear repulsion energy	119.220804

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	3153	3043	8.51	67.45	0.59	0.74
2	A	3091	2983	0.00	9.76	0.75	0.86
3	A	3038	2932	6.23	201.90	0.01	0.02
4	A	1821	1758	155.25	6.92	0.44	0.61
5	A	1469	1417	20.81	26.61	0.72	0.84
6	A	1466	1414	0.02	25.74	0.75	0.86
7	A	1382	1333	14.61	3.38	0.55	0.71
8	A	1082	1044	0.00	3.71	0.52	0.68
9	A	880	849	0.00	1.99	0.75	0.86
10	A	781	754	1.33	12.28	0.15	0.26
11	A	374	361	1.29	0.37	0.52	0.69
12	A	61	59	0.00	0.05	0.75	0.86
13	B	3152	3042	11.10	53.91	0.75	0.86
14	B	3098	2990	18.73	99.10	0.75	0.86
15	B	3032	2925	1.42	0.76	0.75	0.86
16	B	1488	1436	15.42	0.21	0.75	0.86
17	B	1459	1408	0.14	1.33	0.75	0.86
18	B	1382	1334	50.03	3.90	0.75	0.86
19	B	1230	1187	76.10	0.84	0.75	0.86
20	B	1118	1079	3.49	0.06	0.75	0.86
21	B	881	850	8.00	2.91	0.75	0.86
22	B	528	509	14.44	1.50	0.75	0.86
23	B	490	473	0.41	0.73	0.75	0.86
24	B	146	141	0.02	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.190
O2	0.000	0.000	1.398
C3	0.000	1.290	-0.614
C4	0.000	-1.290	-0.614
H5	0.002	2.148	0.059
H6	-0.002	-2.148	0.059
H7	0.879	1.332	-1.268
H8	-0.880	1.333	-1.266
H9	-0.879	-1.332	-1.268
H10	0.880	-1.333	-1.266

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2086	1.5201	1.5201	2.1519	2.1519	2.1613	2.1613	2.1613	2.1613
O2	1.2086		2.3906	2.3906	2.5314	2.5314	3.1074	3.1065	3.1074	3.1065
C3	1.5201	2.3906		2.5800	1.0905	3.5032	1.0960	1.0960	2.8414	2.8427
C4	1.5201	2.3906	2.5800		3.5032	1.0905	2.8414	2.8427	1.0960	1.0960
H5	2.1519	2.5314	1.0905	3.5032		4.2959	1.7877	1.7878	3.8268	3.8270
H6	2.1519	2.5314	3.5032	1.0905	4.2959		3.8268	3.8270	1.7877	1.7878
H7	2.1613	3.1074	1.0960	2.8414	1.7877	3.8268		1.7589	3.1910	2.6651
H8	2.1613	3.1065	1.0960	2.8427	1.7878	3.8270	1.7589		2.6651	3.1953
H9	2.1613	3.1074	2.8414	1.0960	3.8268	1.7877	3.1910	2.6651		1.7589
H10	2.1613	3.1065	2.8427	1.0960	3.8270	1.7878	2.6651	3.1953	1.7589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.947	C1	C3	H7	110.357
C1	C3	H8	110.364	C1	C4	H6	109.947
C1	C4	H9	110.357	C1	C4	H10	110.364
O2	C1	C3	121.935	O2	C1	C4	121.935
C3	C1	C4	116.130	H5	C3	H7	109.692
H5	C3	H8	109.704	H6	C4	H9	109.692
H6	C4	H10	109.704	H7	C3	H8	106.723
H9	C4	H10	106.723

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B3LYP/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	0.391
2	O	-0.286
3	C	-0.469
4	C	-0.469
5	H	0.143
6	H	0.143
7	H	0.136
8	H	0.137
9	H	0.136
10	H	0.137

<r²>	81.893
(<r²>)^1/2	9.049

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)