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	hartrees
Energy at 0K	-192.954087
Energy at 298.15K	-192.959989
HF Energy	-192.954087
Nuclear repulsion energy	119.405262

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	3190	3068	4.73	74.92	0.64	0.78
2	A	3132	3013	0.00	10.82	0.75	0.86
3	A	3059	2942	4.92	250.72	0.01	0.01
4	A	1846	1776	176.08	7.62	0.64	0.78
5	A	1436	1382	26.17	24.92	0.70	0.82
6	A	1433	1379	0.00	24.86	0.75	0.86
7	A	1356	1304	17.41	2.59	0.74	0.85
8	A	1070	1029	0.01	2.49	0.40	0.57
9	A	862	829	0.00	1.01	0.75	0.86
10	A	810	779	1.07	11.95	0.14	0.25
11	A	378	364	1.18	0.48	0.49	0.66
12	A	37	36	0.00	0.04	0.75	0.86
13	B	3189	3068	7.17	62.37	0.75	0.86
14	B	3138	3018	12.61	114.26	0.75	0.86
15	B	3053	2937	1.62	0.35	0.75	0.86
16	B	1458	1402	21.73	0.31	0.75	0.86
17	B	1424	1370	0.15	1.15	0.75	0.86
18	B	1377	1325	95.70	2.24	0.75	0.86
19	B	1239	1192	50.06	2.44	0.75	0.86
20	B	1104	1062	4.53	0.02	0.75	0.86
21	B	883	850	4.03	2.01	0.75	0.86
22	B	534	514	15.58	1.97	0.75	0.86
23	B	490	472	0.06	0.86	0.75	0.86
24	B	147	141	0.19	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.184
O2	0.000	0.000	1.395
C3	0.000	1.284	-0.611
C4	0.000	-1.284	-0.611
H5	0.001	2.144	0.069
H6	-0.001	-2.144	0.069
H7	0.883	1.327	-1.269
H8	-0.885	1.328	-1.267
H9	-0.883	-1.327	-1.269
H10	0.885	-1.328	-1.267

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2108	1.5103	1.5103	2.1470	2.1470	2.1572	2.1571	2.1572	2.1571
O2	1.2108		2.3821	2.3821	2.5210	2.5210	3.1045	3.1038	3.1045	3.1038
C3	1.5103	2.3821		2.5675	1.0967	3.4945	1.1020	1.1020	2.8336	2.8346
C4	1.5103	2.3821	2.5675		3.4945	1.0967	2.8336	2.8346	1.1020	1.1020
H5	2.1470	2.5210	1.0967	3.4945		4.2879	1.7985	1.7986	3.8237	3.8238
H6	2.1470	2.5210	3.4945	1.0967	4.2879		3.8237	3.8238	1.7985	1.7986
H7	2.1572	3.1045	1.1020	2.8336	1.7985	3.8237		1.7682	3.1887	2.6554
H8	2.1571	3.1038	1.1020	2.8346	1.7986	3.8238	1.7682		2.6554	3.1918
H9	2.1572	3.1045	2.8336	1.1020	3.8237	1.7985	3.1887	2.6554		1.7682
H10	2.1571	3.1038	2.8346	1.1020	3.8238	1.7986	2.6554	3.1918	1.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.867	C1	C3	H7	110.351
C1	C3	H8	110.349	C1	C4	H6	109.867
C1	C4	H9	110.351	C1	C4	H10	110.349
O2	C1	C3	121.793	O2	C1	C4	121.793
C3	C1	C4	116.414	H5	C3	H7	109.767
H5	C3	H8	109.768	H6	C4	H9	109.767
H6	C4	H10	109.768	H7	C3	H8	106.690
H9	C4	H10	106.690

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: HSEh1PBE/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	-0.014
2	O	-0.210
3	C	-0.076
4	C	-0.076
5	H	0.061
6	H	0.061
7	H	0.063
8	H	0.064
9	H	0.063
10	H	0.064

<r²>	81.590
(<r²>)^1/2	9.033

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)