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	hartrees
Energy at 0K	-193.049174
Energy at 298.15K	-193.054965
HF Energy	-193.049174
Nuclear repulsion energy	118.497014

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	3112	3085	10.03	81.96	0.61	0.76
2	A	3048	3022	0.00	12.73	0.75	0.86
3	A	2983	2958	8.85	261.89	0.01	0.01
4	A	1757	1742	158.02	6.49	0.61	0.76
5	A	1413	1401	23.03	26.17	0.70	0.82
6	A	1409	1397	0.02	27.11	0.75	0.86
7	A	1331	1320	15.93	3.92	0.65	0.79
8	A	1049	1040	0.01	2.84	0.42	0.59
9	A	847	840	0.00	0.93	0.75	0.86
10	A	770	763	1.88	12.72	0.14	0.25
11	A	377	373	0.98	0.68	0.47	0.64
12	A	16	16	0.00	0.04	0.75	0.86
13	B	3111	3084	13.76	66.35	0.75	0.86
14	B	3054	3028	22.98	118.75	0.75	0.86
15	B	2976	2951	4.24	1.31	0.75	0.86
16	B	1434	1422	16.47	0.23	0.75	0.86
17	B	1402	1390	0.32	1.14	0.75	0.86
18	B	1336	1324	57.59	4.31	0.75	0.86
19	B	1198	1188	75.38	2.08	0.75	0.86
20	B	1077	1068	3.18	0.00	0.75	0.86
21	B	856	848	10.39	2.14	0.75	0.86
22	B	520	516	12.88	2.28	0.75	0.86
23	B	479	475	0.04	0.87	0.75	0.86
24	B	144	143	0.25	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.189
O2	0.000	0.000	1.410
C3	0.000	1.292	-0.618
C4	0.000	-1.292	-0.618
H5	0.001	2.161	0.058
H6	-0.001	-2.161	0.058
H7	0.887	1.331	-1.279
H8	-0.887	1.332	-1.279
H9	-0.887	-1.331	-1.279
H10	0.887	-1.332	-1.279

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2210	1.5237	1.5237	2.1650	2.1650	2.1711	2.1714	2.1711	2.1714
O2	1.2210		2.4051	2.4051	2.5494	2.5494	3.1290	3.1291	3.1290	3.1291
C3	1.5237	2.4051		2.5842	1.1008	3.5186	1.1068	1.1067	2.8465	2.8472
C4	1.5237	2.4051	2.5842		3.5186	1.1008	2.8465	2.8472	1.1068	1.1067
H5	2.1650	2.5494	1.1008	3.5186		4.3219	1.8059	1.8062	3.8428	3.8430
H6	2.1650	2.5494	3.5186	1.1008	4.3219		3.8428	3.8430	1.8059	1.8062
H7	2.1711	3.1290	1.1068	2.8465	1.8059	3.8428		1.7741	3.1984	2.6622
H8	2.1714	3.1291	1.1067	2.8472	1.8062	3.8430	1.7741		2.6622	3.2000
H9	2.1711	3.1290	2.8465	1.1068	3.8428	1.8059	3.1984	2.6622		1.7741
H10	2.1714	3.1291	2.8472	1.1067	3.8430	1.8062	2.6622	3.2000	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.113	C1	C3	H7	110.245
C1	C3	H8	110.276	C1	C4	H6	110.113
C1	C4	H9	110.245	C1	C4	H10	110.276
O2	C1	C3	122.006	O2	C1	C4	122.006
C3	C1	C4	115.987	H5	C3	H7	109.782
H5	C3	H8	109.814	H6	C4	H9	109.782
H6	C4	H10	109.814	H7	C3	H8	106.548
H9	C4	H10	106.548

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B97D3/cc-pVDZ

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	-0.026
2	O	-0.198
3	C	0.001
4	C	0.001
5	H	0.034
6	H	0.034
7	H	0.039
8	H	0.039
9	H	0.039
10	H	0.039

<r²>	82.638
(<r²>)^1/2	9.091

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B97D3/cc-pVDZ

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)