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	hartrees
Energy at 0K	-192.950618
Energy at 298.15K	-192.956522
HF Energy	-192.950618
Nuclear repulsion energy	119.475059

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	3196	3050	5.96	70.16	0.61	0.76
2	A	3135	2992	0.00	10.10	0.75	0.86
3	A	3068	2928	5.13	213.27	0.01	0.02
4	A	1856	1771	161.57	6.87	0.46	0.63
5	A	1476	1409	23.18	29.69	0.73	0.84
6	A	1473	1406	0.00	29.94	0.75	0.86
7	A	1389	1326	18.24	3.29	0.67	0.80
8	A	1085	1035	0.12	3.78	0.55	0.71
9	A	880	840	0.00	3.29	0.75	0.86
10	A	805	768	0.78	11.11	0.16	0.28
11	A	378	361	1.40	0.33	0.50	0.67
12	A	46	44	0.00	0.06	0.75	0.86
13	B	3195	3049	8.56	55.74	0.75	0.86
14	B	3141	2998	15.58	104.48	0.75	0.86
15	B	3062	2922	0.94	0.52	0.75	0.86
16	B	1497	1428	22.41	0.36	0.75	0.86
17	B	1466	1399	0.25	1.57	0.75	0.86
18	B	1401	1337	84.28	4.79	0.75	0.86
19	B	1250	1193	62.79	0.92	0.75	0.86
20	B	1120	1069	5.09	0.00	0.75	0.86
21	B	892	852	3.77	3.31	0.75	0.86
22	B	533	509	15.04	1.65	0.75	0.86
23	B	488	466	0.20	1.08	0.75	0.86
24	B	138	132	0.14	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	1.396
C3	0.000	1.285	-0.612
C4	0.000	-1.285	-0.612
H5	0.000	2.139	0.065
H6	-0.000	-2.139	0.065
H7	0.879	1.330	-1.265
H8	-0.879	1.330	-1.264
H9	-0.879	-1.330	-1.265
H10	0.879	-1.330	-1.264

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2120	1.5115	1.5115	2.1425	2.1425	2.1543	2.1543	2.1543	2.1543
O2	1.2120		2.3842	2.3842	2.5197	2.5197	3.1019	3.1017	3.1019	3.1017
C3	1.5115	2.3842		2.5693	1.0902	3.4901	1.0956	1.0956	2.8347	2.8349
C4	1.5115	2.3842	2.5693		3.4901	1.0902	2.8347	2.8349	1.0956	1.0956
H5	2.1425	2.5197	1.0902	3.4901		4.2784	1.7872	1.7871	3.8179	3.8179
H6	2.1425	2.5197	3.4901	1.0902	4.2784		3.8179	3.8179	1.7872	1.7871
H7	2.1543	3.1019	1.0956	2.8347	1.7872	3.8179		1.7585	3.1888	2.6605
H8	2.1543	3.1017	1.0956	2.8349	1.7871	3.8179	1.7585		2.6605	3.1895
H9	2.1543	3.1019	2.8347	1.0956	3.8179	1.7872	3.1888	2.6605		1.7585
H10	2.1543	3.1017	2.8349	1.0956	3.8179	1.7871	2.6605	3.1895	1.7585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.811	C1	C3	H7	110.429
C1	C3	H8	110.426	C1	C4	H6	109.811
C1	C4	H9	110.429	C1	C4	H10	110.426
O2	C1	C3	121.800	O2	C1	C4	121.800
C3	C1	C4	116.400	H5	C3	H7	109.691
H5	C3	H8	109.689	H6	C4	H9	109.691
H6	C4	H10	109.689	H7	C3	H8	106.746
H9	C4	H10	106.746

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: HSEh1PBE/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	0.422
2	O	-0.429
3	C	-0.465
4	C	-0.465
5	H	0.166
6	H	0.166
7	H	0.151
8	H	0.151
9	H	0.151
10	H	0.151

<r²>	81.472
(<r²>)^1/2	9.026

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)