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	hartrees
Energy at 0K	-193.127958
Energy at 298.15K	-193.133838
HF Energy	-193.127958
Nuclear repulsion energy	120.120542

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	3175	3175	5.45	64.27	0.58	0.73
2	A	3115	3115	0.00	10.71	0.75	0.86
3	A	3058	3058	5.65	296.36	0.00	0.01
4	A	1830	1830	201.28	12.44	0.58	0.73
5	A	1469	1469	30.77	11.69	0.62	0.77
6	A	1463	1463	0.00	8.38	0.75	0.86
7	A	1380	1380	18.47	1.13	0.69	0.82
8	A	1078	1078	0.02	1.84	0.18	0.31
9	A	874	874	0.00	0.18	0.75	0.86
10	A	802	802	1.63	14.98	0.11	0.19
11	A	371	371	1.68	0.53	0.68	0.81
12	A	36	36	0.00	0.20	0.75	0.86
13	B	3173	3173	10.76	50.73	0.75	0.86
14	B	3122	3122	14.16	90.99	0.75	0.86
15	B	3051	3051	0.61	1.70	0.75	0.86
16	B	1486	1486	20.92	0.00	0.75	0.86
17	B	1457	1457	0.34	1.04	0.75	0.86
18	B	1389	1389	75.29	0.01	0.75	0.86
19	B	1245	1245	61.85	4.28	0.75	0.86
20	B	1115	1115	3.02	0.13	0.75	0.86
21	B	887	887	5.56	1.35	0.75	0.86
22	B	533	533	15.25	1.22	0.75	0.86
23	B	487	487	0.46	0.30	0.75	0.86
24	B	134	134	0.04	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.184
O2	0.000	0.000	1.388
C3	0.000	1.279	-0.608
C4	0.000	-1.279	-0.608
H5	0.001	2.133	0.060
H6	-0.001	-2.133	0.060
H7	0.874	1.319	-1.258
H8	-0.875	1.319	-1.257
H9	-0.874	-1.319	-1.258
H10	0.875	-1.319	-1.257

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2036	1.5049	1.5049	2.1366	2.1366	2.1406	2.1406	2.1406	2.1406
O2	1.2036		2.3708	2.3708	2.5123	2.5123	3.0823	3.0820	3.0823	3.0820
C3	1.5049	2.3708		2.5588	1.0842	3.4773	1.0898	1.0898	2.8172	2.8177
C4	1.5049	2.3708	2.5588		3.4773	1.0842	2.8172	2.8177	1.0898	1.0898
H5	2.1366	2.5123	1.0842	3.4773		4.2660	1.7785	1.7786	3.7969	3.7970
H6	2.1366	2.5123	3.4773	1.0842	4.2660		3.7969	3.7970	1.7785	1.7786
H7	2.1406	3.0823	1.0898	2.8172	1.7785	3.7969		1.7494	3.1646	2.6380
H8	2.1406	3.0820	1.0898	2.8177	1.7786	3.7970	1.7494		2.6380	3.1662
H9	2.1406	3.0823	2.8172	1.0898	3.7969	1.7785	3.1646	2.6380		1.7494
H10	2.1406	3.0820	2.8177	1.0898	3.7970	1.7786	2.6380	3.1662	1.7494

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.160	C1	C3	H7	110.142
C1	C3	H8	110.146	C1	C4	H6	110.160
C1	C4	H9	110.142	C1	C4	H10	110.146
O2	C1	C3	121.772	O2	C1	C4	121.772
C3	C1	C4	116.456	H5	C3	H7	109.781
H5	C3	H8	109.788	H6	C4	H9	109.781
H6	C4	H10	109.788	H7	C3	H8	106.765
H9	C4	H10	106.765

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B1B95/6-311+G(3df,2p)

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	0.446
2	O	-0.690
3	C	-0.405
4	C	-0.405
5	H	0.164
6	H	0.164
7	H	0.181
8	H	0.181
9	H	0.181
10	H	0.181

<r²>	81.085
(<r²>)^1/2	9.005

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B1B95/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)