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	hartrees
Energy at 0K	-191.816413
Energy at 298.15K	-191.822482
HF Energy	-191.681083
Nuclear repulsion energy	118.254849

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	3185	3185	6.54	66.39	0.62	0.77
2	A	3132	3132	0.00	7.27	0.75	0.86
3	A	3080	3080	4.19	171.38	0.01	0.03
4	A	1722	1722	62.75	1.93	0.58	0.73
5	A	1555	1555	0.00	39.81	0.75	0.86
6	A	1544	1544	33.02	40.13	0.74	0.85
7	A	1455	1455	23.86	3.07	0.65	0.79
8	A	1117	1117	0.00	5.57	0.60	0.75
9	A	952	952	0.00	3.62	0.75	0.86
10	A	758	758	0.87	12.71	0.17	0.29
11	A	383	383	0.67	0.30	0.41	0.58
12	A	94	94	0.00	0.06	0.75	0.86
13	B	3184	3184	11.28	49.35	0.75	0.86
14	B	3139	3139	16.32	96.69	0.75	0.86
15	B	3074	3074	1.03	0.07	0.75	0.86
16	B	1577	1577	26.51	0.39	0.75	0.86
17	B	1544	1544	0.86	1.06	0.75	0.86
18	B	1445	1445	43.97	7.16	0.75	0.86
19	B	1232	1232	95.29	0.01	0.75	0.86
20	B	1168	1168	5.75	0.02	0.75	0.86
21	B	908	908	11.44	3.55	0.75	0.86
22	B	511	511	12.23	2.30	0.75	0.86
23	B	508	508	0.01	1.38	0.75	0.86
24	B	160	160	0.40	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.193
O2	0.000	0.000	1.432
C3	0.000	1.284	-0.632
C4	0.000	-1.284	-0.632
H5	0.000	2.144	0.038
H6	-0.000	-2.144	0.038
H7	0.884	1.316	-1.277
H8	-0.885	1.317	-1.276
H9	-0.884	-1.316	-1.277
H10	0.885	-1.317	-1.276

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2393	1.5261	1.5261	2.1496	2.1496	2.1621	2.1620	2.1621	2.1620
O2	1.2393		2.4309	2.4309	2.5576	2.5576	3.1390	3.1385	3.1390	3.1385
C3	1.5261	2.4309		2.5679	1.0901	3.4928	1.0948	1.0949	2.8211	2.8215
C4	1.5261	2.4309	2.5679		3.4928	1.0901	2.8211	2.8215	1.0948	1.0949
H5	2.1496	2.5576	1.0901	3.4928		4.2880	1.7873	1.7872	3.8058	3.8058
H6	2.1496	2.5576	3.4928	1.0901	4.2880		3.8058	3.8058	1.7873	1.7872
H7	2.1621	3.1390	1.0948	2.8211	1.7873	3.8058		1.7691	3.1713	2.6329
H8	2.1620	3.1385	1.0949	2.8215	1.7872	3.8058	1.7691		2.6329	3.1728
H9	2.1621	3.1390	2.8211	1.0948	3.8058	1.7873	3.1713	2.6329		1.7691
H10	2.1620	3.1385	2.8215	1.0949	3.8058	1.7872	2.6329	3.1728	1.7691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.367	C1	C3	H7	110.071
C1	C3	H8	110.062	C1	C4	H6	109.367
C1	C4	H9	110.071	C1	C4	H10	110.062
O2	C1	C3	122.721	O2	C1	C4	122.721
C3	C1	C4	114.558	H5	C3	H7	109.771
H5	C3	H8	109.763	H6	C4	H9	109.771
H6	C4	H10	109.763	H7	C3	H8	107.788
H9	C4	H10	107.788

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B2PLYP/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	0.408
2	O	-0.427
3	C	-0.634
4	C	-0.634
5	H	0.223
6	H	0.223
7	H	0.210
8	H	0.210
9	H	0.210
10	H	0.210

<r²>	82.995
(<r²>)^1/2	9.110

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B2PLYP/3-21G

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)