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	hartrees
Energy at 0K	-193.058519
Energy at 298.15K	-193.064406
HF Energy	-193.058519
Nuclear repulsion energy	119.578726

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	3206	3061	6.77	70.88	0.60	0.75
2	A	3144	3002	0.00	10.12	0.75	0.86
3	A	3082	2943	5.51	203.75	0.01	0.02
4	A	1863	1779	161.15	6.70	0.47	0.64
5	A	1497	1429	24.51	30.79	0.73	0.84
6	A	1492	1425	0.00	30.76	0.75	0.86
7	A	1407	1343	16.46	2.88	0.70	0.82
8	A	1092	1043	0.05	4.16	0.57	0.72
9	A	890	850	0.00	3.61	0.75	0.86
10	A	806	769	0.79	11.27	0.17	0.29
11	A	372	355	1.20	0.35	0.51	0.67
12	A	38	36	0.00	0.07	0.75	0.86
13	B	3205	3060	9.28	56.10	0.75	0.86
14	B	3151	3008	17.42	105.63	0.75	0.86
15	B	3076	2937	1.08	0.54	0.75	0.86
16	B	1515	1446	22.41	0.41	0.75	0.86
17	B	1488	1421	0.19	1.61	0.75	0.86
18	B	1416	1352	74.65	4.92	0.75	0.86
19	B	1258	1201	69.16	0.72	0.75	0.86
20	B	1129	1078	4.87	0.01	0.75	0.86
21	B	899	859	3.85	3.50	0.75	0.86
22	B	531	507	15.21	1.65	0.75	0.86
23	B	487	465	0.26	1.05	0.75	0.86
24	B	136	129	0.12	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	1.394
C3	0.000	1.284	-0.612
C4	0.000	-1.284	-0.612
H5	0.000	2.138	0.065
H6	-0.000	-2.138	0.065
H7	0.878	1.331	-1.262
H8	-0.879	1.332	-1.262
H9	-0.878	-1.331	-1.262
H10	0.879	-1.332	-1.262

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2104	1.5107	1.5107	2.1411	2.1411	2.1530	2.1530	2.1530	2.1530
O2	1.2104		2.3818	2.3818	2.5175	2.5175	3.0987	3.0984	3.0987	3.0984
C3	1.5107	2.3818		2.5687	1.0889	3.4883	1.0942	1.0942	2.8349	2.8352
C4	1.5107	2.3818	2.5687		3.4883	1.0889	2.8349	2.8352	1.0942	1.0942
H5	2.1411	2.5175	1.0889	3.4883		4.2755	1.7840	1.7840	3.8168	3.8168
H6	2.1411	2.5175	3.4883	1.0889	4.2755		3.8168	3.8168	1.7840	1.7840
H7	2.1530	3.0987	1.0942	2.8349	1.7840	3.8168		1.7571	3.1898	2.6629
H8	2.1530	3.0984	1.0942	2.8352	1.7840	3.8168	1.7571		2.6629	3.1910
H9	2.1530	3.0987	2.8349	1.0942	3.8168	1.7840	3.1898	2.6629		1.7571
H10	2.1530	3.0984	2.8352	1.0942	3.8168	1.7840	2.6629	3.1910	1.7571

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.833	C1	C3	H7	110.466
C1	C3	H8	110.464	C1	C4	H6	109.833
C1	C4	H9	110.466	C1	C4	H10	110.464
O2	C1	C3	121.771	O2	C1	C4	121.771
C3	C1	C4	116.459	H5	C3	H7	109.605
H5	C3	H8	109.604	H6	C4	H9	109.605
H6	C4	H10	109.604	H7	C3	H8	106.819
H9	C4	H10	106.819

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B1B95/6-31G**

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	0.442
2	O	-0.427
3	C	-0.575
4	C	-0.575
5	H	0.200
6	H	0.200
7	H	0.184
8	H	0.184
9	H	0.184
10	H	0.184

<r²>	81.363
(<r²>)^1/2	9.020

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)