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	hartrees
Energy at 0K	-193.072400
Energy at 298.15K	-193.078297
HF Energy	-192.830633
Nuclear repulsion energy	119.588709

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	3173	3173	5.95	66.38	0.58	0.73
2	A	3115	3115	0.00	9.89	0.75	0.86
3	A	3060	3060	6.71	283.54	0.01	0.01
4	A	1772	1772	157.67	9.03	0.62	0.77
5	A	1482	1482	29.43	14.96	0.65	0.79
6	A	1479	1479	0.01	13.05	0.75	0.86
7	A	1397	1397	16.52	1.67	0.75	0.86
8	A	1089	1089	0.02	2.70	0.35	0.52
9	A	892	892	0.00	0.89	0.75	0.86
10	A	793	793	1.65	14.52	0.11	0.20
11	A	379	379	1.36	0.46	0.60	0.75
12	A	35	35	0.00	0.10	0.75	0.86
13	B	3172	3172	11.07	51.42	0.75	0.86
14	B	3122	3122	16.74	92.92	0.75	0.86
15	B	3054	3054	1.25	0.88	0.75	0.86
16	B	1501	1501	19.56	0.00	0.75	0.86
17	B	1473	1473	0.44	1.30	0.75	0.86
18	B	1400	1400	58.23	0.45	0.75	0.86
19	B	1247	1247	66.95	2.08	0.75	0.86
20	B	1125	1125	2.00	0.12	0.75	0.86
21	B	895	895	7.88	2.23	0.75	0.86
22	B	534	534	14.64	1.87	0.75	0.86
23	B	489	489	0.52	0.63	0.75	0.86
24	B	138	138	0.03	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.184
O2	0.000	0.000	1.396
C3	0.000	1.285	-0.612
C4	0.000	-1.285	-0.612
H5	0.000	2.138	0.059
H6	-0.000	-2.138	0.059
H7	0.876	1.324	-1.261
H8	-0.876	1.325	-1.260
H9	-0.876	-1.324	-1.261
H10	0.876	-1.325	-1.260

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2126	1.5117	1.5117	2.1415	2.1415	2.1465	2.1467	2.1465	2.1467
O2	1.2126		2.3847	2.3847	2.5218	2.5218	3.0953	3.0953	3.0953	3.0953
C3	1.5117	2.3847		2.5701	1.0852	3.4880	1.0906	1.0906	2.8278	2.8281
C4	1.5117	2.3847	2.5701		3.4880	1.0852	2.8278	2.8281	1.0906	1.0906
H5	2.1415	2.5218	1.0852	3.4880		4.2756	1.7803	1.7804	3.8072	3.8073
H6	2.1415	2.5218	3.4880	1.0852	4.2756		3.8072	3.8073	1.7803	1.7804
H7	2.1465	3.0953	1.0906	2.8278	1.7803	3.8072		1.7527	3.1759	2.6489
H8	2.1467	3.0953	1.0906	2.8281	1.7804	3.8073	1.7527		2.6489	3.1767
H9	2.1465	3.0953	2.8278	1.0906	3.8072	1.7803	3.1759	2.6489		1.7527
H10	2.1467	3.0953	2.8281	1.0906	3.8073	1.7804	2.6489	3.1767	1.7527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.010	C1	C3	H7	110.094
C1	C3	H8	110.110	C1	C4	H6	110.010
C1	C4	H9	110.094	C1	C4	H10	110.110
O2	C1	C3	121.785	O2	C1	C4	121.785
C3	C1	C4	116.430	H5	C3	H7	109.811
H5	C3	H8	109.826	H6	C4	H9	109.811
H6	C4	H10	109.826	H7	C3	H8	106.942
H9	C4	H10	106.942

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B2PLYP/Def2TZVPP

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	0.202
2	O	-0.293
3	C	-0.239
4	C	-0.239
5	H	0.108
6	H	0.108
7	H	0.088
8	H	0.088
9	H	0.088
10	H	0.088

<r²>	81.850
(<r²>)^1/2	9.047

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)