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	hartrees
Energy at 0K	-193.167513
Energy at 298.15K	-193.173378
HF Energy	-193.167513
Nuclear repulsion energy	119.825215

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	3170	3170	6.09	63.03	0.58	0.73
2	A	3115	3115	0.00	9.89	0.75	0.86
3	A	3055	3055	6.39	318.61	0.00	0.01
4	A	1831	1831	208.10	12.95	0.48	0.65
5	A	1476	1476	29.95	11.03	0.61	0.76
6	A	1471	1471	0.00	7.88	0.75	0.86
7	A	1395	1395	18.69	1.21	0.61	0.76
8	A	1090	1090	0.01	1.86	0.18	0.30
9	A	888	888	0.00	0.24	0.75	0.86
10	A	798	798	1.63	15.12	0.10	0.18
11	A	387	387	1.64	0.52	0.66	0.80
12	A	14	14	0.00	0.15	0.75	0.86
13	B	3169	3169	11.24	48.52	0.75	0.86
14	B	3121	3121	15.70	90.37	0.75	0.86
15	B	3049	3049	0.98	0.95	0.75	0.86
16	B	1496	1496	20.79	0.01	0.75	0.86
17	B	1465	1465	0.76	0.86	0.75	0.86
18	B	1401	1401	68.10	0.01	0.75	0.86
19	B	1248	1248	62.01	4.26	0.75	0.86
20	B	1127	1127	3.25	0.16	0.75	0.86
21	B	897	897	6.77	1.32	0.75	0.86
22	B	541	541	14.89	1.22	0.75	0.86
23	B	495	495	0.53	0.35	0.75	0.86
24	B	136	136	0.08	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.187
O2	0.000	0.000	1.392
C3	0.000	1.283	-0.611
C4	0.000	-1.283	-0.611
H5	-0.001	2.140	0.056
H6	0.001	-2.140	0.056
H7	0.878	1.318	-1.259
H8	-0.876	1.317	-1.261
H9	-0.878	-1.318	-1.259
H10	0.876	-1.317	-1.261

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2055	1.5103	1.5103	2.1437	2.1437	2.1440	2.1442	2.1440	2.1442
O2	1.2055		2.3785	2.3785	2.5227	2.5227	3.0878	3.0887	3.0878	3.0887
C3	1.5103	2.3785		2.5650	1.0861	3.4866	1.0914	1.0914	2.8203	2.8193
C4	1.5103	2.3785	2.5650		3.4866	1.0861	2.8203	2.8193	1.0914	1.0914
H5	2.1437	2.5227	1.0861	3.4866		4.2795	1.7820	1.7821	3.8018	3.8018
H6	2.1437	2.5227	3.4866	1.0861	4.2795		3.8018	3.8018	1.7820	1.7821
H7	2.1440	3.0878	1.0914	2.8203	1.7820	3.8018		1.7540	3.1675	2.6355
H8	2.1442	3.0887	1.0914	2.8193	1.7821	3.8018	1.7540		2.6355	3.1640
H9	2.1440	3.0878	2.8203	1.0914	3.8018	1.7820	3.1675	2.6355		1.7540
H10	2.1442	3.0887	2.8193	1.0914	3.8018	1.7821	2.6355	3.1640	1.7540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.242	C1	C3	H7	109.948
C1	C3	H8	109.963	C1	C4	H6	110.242
C1	C4	H9	109.948	C1	C4	H10	109.963
O2	C1	C3	121.876	O2	C1	C4	121.876
C3	C1	C4	116.247	H5	C3	H7	109.841
H5	C3	H8	109.851	H6	C4	H9	109.841
H6	C4	H10	109.851	H7	C3	H8	106.940
H9	C4	H10	106.940

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: wB97X-D/daug-cc-pVTZ

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	1.889
2	O	-1.456
3	C	-1.365
4	C	-1.365
5	H	0.562
6	H	0.562
7	H	0.294
8	H	0.293
9	H	0.294
10	H	0.293

<r²>	81.393
(<r²>)^1/2	9.022

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: wB97X-D/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)