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	hartrees
Energy at 0K	-190.733054
Energy at 298.15K	-190.738789
HF Energy	-190.733054
Nuclear repulsion energy	116.073706

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	3495	3495	0.00	34.30	0.74	0.85
2	A	3465	3465	0.00	5.85	0.75	0.86
3	A	3308	3308	0.04	87.78	0.00	0.01
4	A	1849	1849	27.94	1.70	0.17	0.29
5	A	1668	1668	11.92	33.06	0.74	0.85
6	A	1666	1666	0.00	29.23	0.75	0.86
7	A	1537	1537	3.51	5.14	0.51	0.68
8	A	1143	1143	3.38	8.00	0.73	0.84
9	A	979	979	0.00	2.03	0.75	0.86
10	A	797	797	0.43	9.89	0.20	0.34
11	A	358	358	0.42	0.38	0.61	0.75
12	A	101	101	0.00	0.06	0.75	0.86
13	B	3494	3494	0.68	26.31	0.75	0.86
14	B	3468	3468	0.28	53.51	0.75	0.86
15	B	3305	3305	1.18	0.07	0.75	0.86
16	B	1675	1675	8.80	1.12	0.75	0.86
17	B	1669	1669	0.00	0.18	0.75	0.86
18	B	1527	1527	6.05	6.44	0.75	0.86
19	B	1266	1266	92.86	0.04	0.75	0.86
20	B	1158	1158	5.81	0.41	0.75	0.86
21	B	967	967	3.64	3.35	0.75	0.86
22	B	495	495	6.50	1.98	0.75	0.86
23	B	470	470	0.05	0.93	0.75	0.86
24	B	145	145	0.03	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.206
O2	0.000	0.000	1.460
C3	0.000	1.314	-0.647
C4	0.000	-1.314	-0.647
H5	-0.000	2.198	0.010
H6	0.000	-2.198	0.010
H7	0.892	1.343	-1.295
H8	-0.892	1.343	-1.295
H9	-0.892	-1.343	-1.295
H10	0.892	-1.343	-1.295

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2543	1.5665	1.5665	2.2063	2.2063	2.2026	2.2026	2.2026	2.2026
O2	1.2543		2.4833	2.4833	2.6329	2.6329	3.1921	3.1921	3.1921	3.1921
C3	1.5665	2.4833		2.6283	1.1009	3.5727	1.1031	1.1032	2.8769	2.8769
C4	1.5665	2.4833	2.6283		3.5727	1.1009	2.8769	2.8769	1.1031	1.1032
H5	2.2063	2.6329	1.1009	3.5727		4.3952	1.7970	1.7970	3.8774	3.8774
H6	2.2063	2.6329	3.5727	1.1009	4.3952		3.8774	3.8774	1.7970	1.7970
H7	2.2026	3.1921	1.1031	2.8769	1.7970	3.8774		1.7848	3.2249	2.6859
H8	2.2026	3.1921	1.1032	2.8769	1.7970	3.8774	1.7848		2.6859	3.2249
H9	2.2026	3.1921	2.8769	1.1031	3.8774	1.7970	3.2249	2.6859		1.7848
H10	2.2026	3.1921	2.8769	1.1032	3.8774	1.7970	2.6859	3.2249	1.7848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.388	C1	C3	H7	109.974
C1	C3	H8	109.972	C1	C4	H6	110.388
C1	C4	H9	109.974	C1	C4	H10	109.972
O2	C1	C3	122.978	O2	C1	C4	122.978
C3	C1	C4	114.044	H5	C3	H7	109.237
H5	C3	H8	109.237	H6	C4	H9	109.237
H6	C4	H10	109.237	H7	C3	H8	107.989
H9	C4	H10	107.989

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: TPSSh/STO-3G

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	0.153
2	O	-0.174
3	C	-0.224
4	C	-0.224
5	H	0.080
6	H	0.080
7	H	0.077
8	H	0.077
9	H	0.077
10	H	0.077

<r²>	84.439
(<r²>)^1/2	9.189

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: TPSSh/STO-3G

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)