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	hartrees
Energy at 0K	-35.572705
Energy at 298.15K	-35.578790
HF Energy	-35.572705
Nuclear repulsion energy	66.859172

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	3294	3006	18.24	71.58	0.63	0.77
2	A	3234	2951	0.00	7.62	0.75	0.86
3	A	3163	2886	16.70	271.31	0.01	0.03
4	A	1860	1697	204.07	12.17	0.61	0.76
5	A	1611	1470	46.82	29.56	0.72	0.84
6	A	1607	1466	0.00	25.39	0.75	0.86
7	A	1553	1417	8.76	0.85	0.46	0.63
8	A	1194	1089	1.85	6.82	0.64	0.78
9	A	1009	921	0.00	4.18	0.75	0.86
10	A	849	774	0.26	18.34	0.14	0.24
11	A	398	363	1.64	0.45	0.37	0.55
12	A	20	18	0.00	0.11	0.75	0.86
13	B	3291	3003	22.04	51.54	0.75	0.86
14	B	3243	2959	57.30	108.19	0.75	0.86
15	B	3156	2879	7.88	0.02	0.75	0.86
16	B	1625	1483	30.79	0.30	0.75	0.86
17	B	1607	1466	0.48	1.06	0.75	0.86
18	B	1551	1415	53.40	1.78	0.75	0.86
19	B	1373	1253	70.13	0.94	0.75	0.86
20	B	1246	1137	2.71	0.16	0.75	0.86
21	B	1013	924	0.88	5.02	0.75	0.86
22	B	562	513	25.65	2.32	0.75	0.86
23	B	527	481	2.40	2.49	0.75	0.86
24	B	143	130	0.09	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.172
O2	0.000	0.000	1.403
C3	0.000	1.301	-0.614
C4	0.000	-1.301	-0.614
H5	-0.002	2.141	0.066
H6	0.002	-2.141	0.066
H7	0.877	1.355	-1.254
H8	-0.875	1.354	-1.256
H9	-0.877	-1.355	-1.254
H10	0.875	-1.354	-1.256

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2314	1.5197	1.5197	2.1438	2.1438	2.1533	2.1535	2.1533	2.1535
O2	1.2314		2.4003	2.4003	2.5245	2.5245	3.1087	3.1098	3.1087	3.1098
C3	1.5197	2.4003		2.6013	1.0812	3.5084	1.0867	1.0867	2.8689	2.8675
C4	1.5197	2.4003	2.6013		3.5084	1.0812	2.8689	2.8675	1.0867	1.0867
H5	2.1438	2.5245	1.0812	3.5084		4.2824	1.7696	1.7696	3.8381	3.8380
H6	2.1438	2.5245	3.5084	1.0812	4.2824		3.8381	3.8380	1.7696	1.7696
H7	2.1533	3.1087	1.0867	2.8689	1.7696	3.8381		1.7522	3.2282	2.7085
H8	2.1535	3.1098	1.0867	2.8675	1.7696	3.8380	1.7522		2.7085	3.2236
H9	2.1533	3.1087	2.8689	1.0867	3.8381	1.7696	3.2282	2.7085		1.7522
H10	2.1535	3.1098	2.8675	1.0867	3.8380	1.7696	2.7085	3.2236	1.7522

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.880	C1	C3	H7	110.311
C1	C3	H8	110.321	C1	C4	H6	109.880
C1	C4	H9	110.311	C1	C4	H10	110.321
O2	C1	C3	121.144	O2	C1	C4	121.144
C3	C1	C4	117.712	H5	C3	H7	109.417
H5	C3	H8	109.424	H6	C4	H9	109.417
H6	C4	H10	109.424	H7	C3	H8	107.446
H9	C4	H10	107.446

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: HF/CEP-121G

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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Number	Element	Mulliken
1	C	0.353
2	O	-0.299
3	C	-0.550
4	C	-0.550
5	H	0.195
6	H	0.195
7	H	0.164
8	H	0.164
9	H	0.164
10	H	0.164

<r²>	70.698
(<r²>)^1/2	8.408

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: HF/CEP-121G

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)