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	hartrees
Energy at 0K	-191.993302
Energy at 298.15K	-191.999304
HF Energy	-191.993302
Nuclear repulsion energy	118.976638

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	3057	4.45	69.44	0.61	0.76
2	A	3138	3002	0.00	7.63	0.75	0.86
3	A	3080	2947	2.96	179.23	0.01	0.02
4	A	1789	1711	93.91	3.52	0.50	0.66
5	A	1529	1463	0.00	38.82	0.75	0.86
6	A	1522	1456	31.67	38.80	0.74	0.85
7	A	1435	1372	31.23	3.72	0.67	0.80
8	A	1109	1061	0.15	4.56	0.57	0.73
9	A	932	891	0.00	3.19	0.75	0.86
10	A	779	745	0.63	11.32	0.17	0.30
11	A	379	362	0.90	0.28	0.40	0.57
12	A	68	65	0.00	0.07	0.75	0.86
13	B	3195	3056	9.54	49.62	0.75	0.86
14	B	3145	3009	11.59	98.76	0.75	0.86
15	B	3074	2941	0.31	0.21	0.75	0.86
16	B	1555	1487	33.11	0.39	0.75	0.86
17	B	1516	1450	1.11	1.05	0.75	0.86
18	B	1425	1364	63.19	7.75	0.75	0.86
19	B	1237	1183	102.43	0.00	0.75	0.86
20	B	1155	1105	8.60	0.00	0.75	0.86
21	B	907	868	7.05	2.78	0.75	0.86
22	B	510	488	12.09	2.06	0.75	0.86
23	B	510	488	0.55	1.29	0.75	0.86
24	B	153	146	0.62	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.195
O2	0.000	0.000	1.423
C3	0.000	1.273	-0.627
C4	0.000	-1.273	-0.627
H5	-0.000	2.138	0.035
H6	0.000	-2.138	0.035
H7	0.883	1.302	-1.273
H8	-0.883	1.302	-1.274
H9	-0.883	-1.302	-1.273
H10	0.883	-1.302	-1.274

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2281	1.5156	1.5156	2.1436	2.1436	2.1519	2.1520	2.1519	2.1520
O2	1.2281		2.4135	2.4135	2.5488	2.5488	3.1216	3.1220	3.1216	3.1220
C3	1.5156	2.4135		2.5461	1.0891	3.4743	1.0944	1.0943	2.7981	2.7977
C4	1.5156	2.4135	2.5461		3.4743	1.0891	2.7981	2.7977	1.0944	1.0943
H5	2.1436	2.5488	1.0891	3.4743		4.2751	1.7857	1.7858	3.7845	3.7845
H6	2.1436	2.5488	3.4743	1.0891	4.2751		3.7845	3.7845	1.7857	1.7858
H7	2.1519	3.1216	1.0944	2.7981	1.7857	3.7845		1.7658	3.1472	2.6043
H8	2.1520	3.1220	1.0943	2.7977	1.7858	3.7845	1.7658		2.6043	3.1458
H9	2.1519	3.1216	2.7981	1.0944	3.7845	1.7857	3.1472	2.6043		1.7658
H10	2.1520	3.1220	2.7977	1.0943	3.7845	1.7858	2.6043	3.1458	1.7658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.682	C1	C3	H7	110.032
C1	C3	H8	110.039	C1	C4	H6	109.682
C1	C4	H9	110.032	C1	C4	H10	110.039
O2	C1	C3	122.861	O2	C1	C4	122.861
C3	C1	C4	114.278	H5	C3	H7	109.743
H5	C3	H8	109.751	H6	C4	H9	109.743
H6	C4	H10	109.751	H7	C3	H8	107.566
H9	C4	H10	107.566

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B1B95/3-21G

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	0.397
2	O	-0.437
3	C	-0.687
4	C	-0.687
5	H	0.245
6	H	0.245
7	H	0.231
8	H	0.231
9	H	0.231
10	H	0.231

<r²>	81.899
(<r²>)^1/2	9.050

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)