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	hartrees
Energy at 0K	-192.037751
Energy at 298.15K	-192.043876
HF Energy	-192.037751
Nuclear repulsion energy	120.474254

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	3276	2982	12.78	69.66	0.50	0.67
2	A	3213	2925	0.00	7.68	0.75	0.86
3	A	3170	2886	12.37	298.10	0.01	0.01
4	A	1977	1800	266.65	14.31	0.59	0.74
5	A	1586	1444	0.03	7.88	0.75	0.86
6	A	1586	1444	27.99	10.27	0.66	0.80
7	A	1518	1382	8.61	1.05	0.74	0.85
8	A	1179	1073	0.53	2.11	0.26	0.41
9	A	967	881	0.00	0.41	0.75	0.86
10	A	838	763	0.17	17.35	0.10	0.19
11	A	402	366	1.98	0.40	0.58	0.73
12	A	43	39	0.00	0.07	0.75	0.86
13	B	3274	2981	18.79	47.65	0.75	0.86
14	B	3222	2934	35.14	90.61	0.75	0.86
15	B	3161	2878	2.16	0.45	0.75	0.86
16	B	1608	1464	17.31	0.01	0.75	0.86
17	B	1577	1436	0.13	0.47	0.75	0.86
18	B	1528	1391	49.17	0.06	0.75	0.86
19	B	1337	1217	68.26	3.21	0.75	0.86
20	B	1229	1119	2.72	0.32	0.75	0.86
21	B	969	882	5.25	1.96	0.75	0.86
22	B	576	524	22.05	1.22	0.75	0.86
23	B	533	486	2.28	0.62	0.75	0.86
24	B	148	135	0.47	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.188
O2	0.000	0.000	1.376
C3	0.000	1.285	-0.606
C4	0.000	-1.285	-0.606
H5	-0.000	2.133	0.062
H6	0.000	-2.133	0.062
H7	0.874	1.325	-1.247
H8	-0.873	1.325	-1.248
H9	-0.874	-1.325	-1.247
H10	0.873	-1.325	-1.248

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.1872	1.5108	1.5108	2.1364	2.1364	2.1400	2.1401	2.1400	2.1401
O2	1.1872		2.3617	2.3617	2.5046	2.5046	3.0656	3.0659	3.0656	3.0659
C3	1.5108	2.3617		2.5707	1.0790	3.4827	1.0845	1.0845	2.8265	2.8261
C4	1.5108	2.3617	2.5707		3.4827	1.0790	2.8265	2.8261	1.0845	1.0845
H5	2.1364	2.5046	1.0790	3.4827		4.2654	1.7694	1.7695	3.7991	3.7991
H6	2.1364	2.5046	3.4827	1.0790	4.2654		3.7991	3.7991	1.7694	1.7695
H7	2.1400	3.0656	1.0845	2.8265	1.7694	3.7991		1.7465	3.1741	2.6497
H8	2.1401	3.0659	1.0845	2.8261	1.7695	3.7991	1.7465		2.6497	3.1729
H9	2.1400	3.0656	2.8265	1.0845	3.7991	1.7694	3.1741	2.6497		1.7465
H10	2.1401	3.0659	2.8261	1.0845	3.7991	1.7695	2.6497	3.1729	1.7465

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.045	C1	C3	H7	110.000
C1	C3	H8	110.007	C1	C4	H6	110.045
C1	C4	H9	110.000	C1	C4	H10	110.007
O2	C1	C3	121.706	O2	C1	C4	121.706
C3	C1	C4	116.588	H5	C3	H7	109.743
H5	C3	H8	109.747	H6	C4	H9	109.743
H6	C4	H10	109.747	H7	C3	H8	107.255
H9	C4	H10	107.255

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: HF/aug-cc-pVTZ

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	0.495
2	O	-0.730
3	C	-0.792
4	C	-0.792
5	H	0.289
6	H	0.289
7	H	0.311
8	H	0.311
9	H	0.311
10	H	0.311

<r²>	81.055
(<r²>)^1/2	9.003

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)