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	hartrees
Energy at 0K	-192.100177
Energy at 298.15K	-192.106123
HF Energy	-192.100177
Nuclear repulsion energy	118.113786

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	3155	3047	8.24	75.83	0.59	0.74
2	A	3093	2987	0.00	8.67	0.75	0.86
3	A	3044	2940	5.62	188.00	0.01	0.02
4	A	1730	1670	79.72	2.45	0.47	0.64
5	A	1533	1480	0.00	39.97	0.75	0.86
6	A	1523	1471	32.03	39.85	0.74	0.85
7	A	1431	1381	27.23	4.54	0.61	0.76
8	A	1103	1065	0.00	5.18	0.59	0.74
9	A	924	892	0.00	3.42	0.75	0.86
10	A	751	726	0.79	12.33	0.17	0.30
11	A	370	357	0.79	0.37	0.39	0.57
12	A	71	69	0.00	0.08	0.75	0.86
13	B	3154	3046	15.47	53.52	0.75	0.86
14	B	3101	2994	20.05	104.89	0.75	0.86
15	B	3038	2934	1.20	0.53	0.75	0.86
16	B	1558	1504	27.72	0.29	0.75	0.86
17	B	1520	1468	0.71	1.24	0.75	0.86
18	B	1421	1372	42.89	8.44	0.75	0.86
19	B	1213	1171	100.91	0.01	0.75	0.86
20	B	1145	1106	5.93	0.00	0.75	0.86
21	B	887	857	12.19	2.92	0.75	0.86
22	B	498	481	0.14	1.25	0.75	0.86
23	B	496	479	11.43	2.23	0.75	0.86
24	B	151	145	0.60	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.197
O2	0.000	0.000	1.435
C3	0.000	1.283	-0.633
C4	0.000	-1.283	-0.633
H5	-0.000	2.151	0.031
H6	0.000	-2.151	0.031
H7	0.887	1.311	-1.281
H8	-0.886	1.310	-1.282
H9	-0.887	-1.311	-1.281
H10	0.886	-1.310	-1.282

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2389	1.5279	1.5279	2.1571	2.1571	2.1652	2.1652	2.1652	2.1652
O2	1.2389		2.4342	2.4342	2.5686	2.5686	3.1440	3.1444	3.1440	3.1444
C3	1.5279	2.4342		2.5659	1.0929	3.4974	1.0987	1.0987	2.8165	2.8162
C4	1.5279	2.4342	2.5659		3.4974	1.0929	2.8165	2.8162	1.0987	1.0987
H5	2.1571	2.5686	1.0929	3.4974		4.3016	1.7933	1.7934	3.8065	3.8065
H6	2.1571	2.5686	3.4974	1.0929	4.3016		3.8065	3.8065	1.7933	1.7934
H7	2.1652	3.1440	1.0987	2.8165	1.7933	3.8065		1.7728	3.1646	2.6207
H8	2.1652	3.1444	1.0987	2.8162	1.7934	3.8065	1.7728		2.6207	3.1633
H9	2.1652	3.1440	2.8165	1.0987	3.8065	1.7933	3.1646	2.6207		1.7728
H10	2.1652	3.1444	2.8162	1.0987	3.8065	1.7934	2.6207	3.1633	1.7728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.674	C1	C3	H7	109.965
C1	C3	H8	109.973	C1	C4	H6	109.674
C1	C4	H9	109.965	C1	C4	H10	109.973
O2	C1	C3	122.891	O2	C1	C4	122.891
C3	C1	C4	114.219	H5	C3	H7	109.816
H5	C3	H8	109.825	H6	C4	H9	109.816
H6	C4	H10	109.825	H7	C3	H8	107.560
H9	C4	H10	107.560

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: TPSSh/3-21G*

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	0.394
2	O	-0.432
3	C	-0.666
4	C	-0.666
5	H	0.237
6	H	0.237
7	H	0.224
8	H	0.224
9	H	0.224
10	H	0.224

<r²>	82.959
(<r²>)^1/2	9.108

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: TPSSh/3-21G*

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)