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	hartrees
Energy at 0K	-193.250059
Energy at 298.15K	-193.255918
HF Energy	-193.250059
Nuclear repulsion energy	119.402238

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	3139	3139	8.68	70.20	0.54	0.70
2	A	3075	3075	0.00	12.02	0.75	0.86
3	A	3026	3026	8.48	303.20	0.00	0.01
4	A	1774	1774	174.88	9.74	0.65	0.79
5	A	1479	1479	29.59	14.03	0.64	0.78
6	A	1475	1475	0.04	11.09	0.75	0.86
7	A	1387	1387	16.66	1.72	0.64	0.78
8	A	1084	1084	0.05	2.54	0.26	0.41
9	A	877	877	0.00	0.39	0.75	0.86
10	A	779	779	1.86	15.09	0.12	0.21
11	A	365	365	1.41	0.61	0.58	0.74
12	A	42	42	0.00	0.10	0.75	0.86
13	B	3138	3138	14.40	55.34	0.75	0.86
14	B	3082	3082	21.72	97.78	0.75	0.86
15	B	3019	3019	1.47	1.97	0.75	0.86
16	B	1497	1497	17.69	0.01	0.75	0.86
17	B	1470	1470	0.23	1.43	0.75	0.86
18	B	1387	1387	49.45	0.50	0.75	0.86
19	B	1233	1233	74.86	3.19	0.75	0.86
20	B	1115	1115	1.72	0.14	0.75	0.86
21	B	880	880	9.83	1.76	0.75	0.86
22	B	523	523	14.42	1.73	0.75	0.86
23	B	478	478	0.42	0.51	0.75	0.86
24	B	131	131	0.02	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.185
O2	0.000	0.000	1.397
C3	0.000	1.288	-0.612
C4	0.000	-1.288	-0.612
H5	0.003	2.143	0.059
H6	-0.003	-2.143	0.059
H7	0.877	1.327	-1.265
H8	-0.879	1.330	-1.261
H9	-0.877	-1.327	-1.265
H10	0.879	-1.330	-1.261

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2119	1.5153	1.5153	2.1471	2.1471	2.1520	2.1522	2.1520	2.1522
O2	1.2119		2.3869	2.3869	2.5265	2.5265	3.1005	3.0994	3.1005	3.0994
C3	1.5153	2.3869		2.5770	1.0872	3.4970	1.0933	1.0932	2.8348	2.8369
C4	1.5153	2.3869	2.5770		3.4970	1.0872	2.8348	2.8369	1.0933	1.0932
H5	2.1471	2.5265	1.0872	3.4970		4.2868	1.7839	1.7841	3.8172	3.8176
H6	2.1471	2.5265	3.4970	1.0872	4.2868		3.8172	3.8176	1.7839	1.7841
H7	2.1520	3.1005	1.0933	2.8348	1.7839	3.8172		1.7555	3.1813	2.6569
H8	2.1522	3.0994	1.0932	2.8369	1.7841	3.8176	1.7555		2.6569	3.1877
H9	2.1520	3.1005	2.8348	1.0933	3.8172	1.7839	3.1813	2.6569		1.7555
H10	2.1522	3.0994	2.8369	1.0932	3.8176	1.7841	2.6569	3.1877	1.7555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.093	C1	C3	H7	110.121
C1	C3	H8	110.146	C1	C4	H6	110.093
C1	C4	H9	110.121	C1	C4	H10	110.146
O2	C1	C3	121.751	O2	C1	C4	121.751
C3	C1	C4	116.497	H5	C3	H7	109.793
H5	C3	H8	109.820	H6	C4	H9	109.793
H6	C4	H10	109.820	H7	C3	H8	106.813
H9	C4	H10	106.813

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: TPSSh/cc-pVQZ

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	0.313
2	O	-0.308
3	C	-0.501
4	C	-0.501
5	H	0.196
6	H	0.196
7	H	0.151
8	H	0.151
9	H	0.151
10	H	0.151

<r²>	81.917
(<r²>)^1/2	9.051

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: TPSSh/cc-pVQZ

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)