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	hartrees
Energy at 0K	-193.250337
Energy at 298.15K	-193.256220
HF Energy	-193.250337
Nuclear repulsion energy	119.572959

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	3138	3041	6.42	66.31	0.53	0.69
2	A	3076	2981	0.00	11.49	0.75	0.86
3	A	3031	2937	7.29	319.90	0.00	0.01
4	A	1784	1729	196.12	13.05	0.57	0.73
5	A	1472	1426	30.31	11.63	0.61	0.75
6	A	1466	1421	0.00	8.30	0.75	0.86
7	A	1389	1346	19.13	1.57	0.60	0.75
8	A	1086	1052	0.01	1.81	0.15	0.27
9	A	886	858	0.00	0.18	0.75	0.86
10	A	783	759	1.97	16.17	0.11	0.19
11	A	381	369	1.73	0.64	0.62	0.77
12	A	32	31	0.00	0.20	0.75	0.86
13	B	3137	3040	11.91	52.49	0.75	0.86
14	B	3084	2988	16.97	94.47	0.75	0.86
15	B	3024	2930	0.91	2.32	0.75	0.86
16	B	1489	1442	18.89	0.02	0.75	0.86
17	B	1461	1416	0.55	1.05	0.75	0.86
18	B	1389	1346	53.91	0.07	0.75	0.86
19	B	1234	1196	72.54	5.30	0.75	0.86
20	B	1121	1086	2.62	0.17	0.75	0.86
21	B	887	859	9.51	1.63	0.75	0.86
22	B	537	520	14.20	1.20	0.75	0.86
23	B	491	475	0.58	0.32	0.75	0.86
24	B	132	127	0.08	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	1.393
C3	0.000	1.288	-0.611
C4	0.000	-1.288	-0.611
H5	0.001	2.142	0.059
H6	-0.001	-2.142	0.059
H7	0.876	1.329	-1.261
H8	-0.877	1.330	-1.260
H9	-0.876	-1.329	-1.261
H10	0.877	-1.330	-1.260

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2085	1.5139	1.5139	2.1457	2.1457	2.1508	2.1508	2.1508	2.1508
O2	1.2085		2.3825	2.3825	2.5234	2.5234	3.0954	3.0951	3.0954	3.0951
C3	1.5139	2.3825		2.5755	1.0860	3.4947	1.0917	1.0916	2.8354	2.8359
C4	1.5139	2.3825	2.5755		3.4947	1.0860	2.8354	2.8359	1.0917	1.0916
H5	2.1457	2.5234	1.0860	3.4947		4.2840	1.7806	1.7806	3.8162	3.8163
H6	2.1457	2.5234	3.4947	1.0860	4.2840		3.8162	3.8163	1.7806	1.7806
H7	2.1508	3.0954	1.0917	2.8354	1.7806	3.8162		1.7527	3.1843	2.6595
H8	2.1508	3.0951	1.0916	2.8359	1.7806	3.8163	1.7527		2.6595	3.1859
H9	2.1508	3.0954	2.8354	1.0917	3.8162	1.7806	3.1843	2.6595		1.7527
H10	2.1508	3.0951	2.8359	1.0916	3.8163	1.7806	2.6595	3.1859	1.7527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.147	C1	C3	H7	110.217
C1	C3	H8	110.221	C1	C4	H6	110.147
C1	C4	H9	110.217	C1	C4	H10	110.221
O2	C1	C3	121.721	O2	C1	C4	121.721
C3	C1	C4	116.557	H5	C3	H7	109.701
H5	C3	H8	109.707	H6	C4	H9	109.701
H6	C4	H10	109.707	H7	C3	H8	106.789
H9	C4	H10	106.789

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B3LYP/aug-cc-pVQZ

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	0.659
2	O	-0.650
3	C	-0.765
4	C	-0.765
5	H	0.276
6	H	0.276
7	H	0.242
8	H	0.243
9	H	0.242
10	H	0.243

<r²>	81.956
(<r²>)^1/2	9.053

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)