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	hartrees
Energy at 0K	-190.887221
Energy at 298.15K	-190.893433
HF Energy	-190.887221
Nuclear repulsion energy	119.653861

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	3307	2985	6.85	75.88	0.59	0.74
2	A	3249	2933	0.00	6.16	0.75	0.86
3	A	3206	2894	5.90	184.15	0.02	0.04
4	A	1941	1752	131.80	7.85	0.63	0.77
5	A	1638	1478	0.00	40.21	0.75	0.86
6	A	1630	1472	30.50	41.56	0.75	0.86
7	A	1562	1410	22.11	2.17	0.74	0.85
8	A	1201	1084	0.13	5.12	0.60	0.75
9	A	1019	920	0.00	3.65	0.75	0.86
10	A	806	727	0.01	15.50	0.18	0.31
11	A	406	366	1.19	0.26	0.26	0.41
12	A	86	77	0.00	0.05	0.75	0.86
13	B	3306	2984	11.06	52.31	0.75	0.86
14	B	3258	2941	20.01	109.54	0.75	0.86
15	B	3199	2888	1.49	0.00	0.75	0.86
16	B	1662	1500	30.65	0.43	0.75	0.86
17	B	1626	1468	0.83	0.50	0.75	0.86
18	B	1553	1401	48.01	5.47	0.75	0.86
19	B	1315	1187	102.01	0.02	0.75	0.86
20	B	1257	1134	7.40	0.11	0.75	0.86
21	B	981	885	6.48	3.97	0.75	0.86
22	B	552	499	19.92	2.04	0.75	0.86
23	B	549	495	0.46	2.13	0.75	0.86
24	B	161	145	0.05	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	1.404
C3	0.000	1.278	-0.620
C4	0.000	-1.278	-0.620
H5	0.001	2.132	0.042
H6	-0.001	-2.132	0.042
H7	0.876	1.314	-1.259
H8	-0.877	1.314	-1.258
H9	-0.876	-1.314	-1.259
H10	0.877	-1.314	-1.258

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2109	1.5150	1.5150	2.1371	2.1371	2.1457	2.1456	2.1457	2.1456
O2	1.2109		2.3942	2.3942	2.5300	2.5300	3.0965	3.0961	3.0965	3.0961
C3	1.5150	2.3942		2.5562	1.0802	3.4735	1.0851	1.0851	2.8096	2.8101
C4	1.5150	2.3942	2.5562		3.4735	1.0802	2.8096	2.8101	1.0851	1.0851
H5	2.1371	2.5300	1.0802	3.4735		4.2635	1.7687	1.7687	3.7859	3.7860
H6	2.1371	2.5300	3.4735	1.0802	4.2635		3.7859	3.7860	1.7687	1.7687
H7	2.1457	3.0965	1.0851	2.8096	1.7687	3.7859		1.7531	3.1583	2.6281
H8	2.1456	3.0961	1.0851	2.8101	1.7687	3.7860	1.7531		2.6281	3.1600
H9	2.1457	3.0965	2.8096	1.0851	3.7859	1.7687	3.1583	2.6281		1.7531
H10	2.1456	3.0961	2.8101	1.0851	3.7860	1.7687	2.6281	3.1600	1.7531

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.729	C1	C3	H7	110.124
C1	C3	H8	110.119	C1	C4	H6	109.729
C1	C4	H9	110.124	C1	C4	H10	110.119
O2	C1	C3	122.478	O2	C1	C4	122.478
C3	C1	C4	115.043	H5	C3	H7	109.540
H5	C3	H8	109.537	H6	C4	H9	109.540
H6	C4	H10	109.537	H7	C3	H8	107.762
H9	C4	H10	107.762

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: HF/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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Number	Element	Mulliken
1	C	0.507
2	O	-0.543
3	C	-0.686
4	C	-0.686
5	H	0.249
6	H	0.249
7	H	0.227
8	H	0.227
9	H	0.227
10	H	0.227

<r²>	81.832
(<r²>)^1/2	9.046

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)