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	hartrees
Energy at 0K	-193.066230
Energy at 298.15K	-193.072236
HF Energy	-193.066230
Nuclear repulsion energy	118.371271

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	3210	3210	14.26	58.61	0.65	0.78
2	A	3156	3156	1.81	19.91	0.68	0.81
3	A	3071	3071	10.12	268.58	0.01	0.02
4	A	1750	1750	153.01	5.57	0.46	0.63
5	A	1512	1512	11.34	23.31	0.72	0.84
6	A	1506	1506	33.33	22.87	0.74	0.85
7	A	1443	1443	31.81	2.15	0.62	0.77
8	A	1108	1108	0.04	9.28	0.71	0.83
9	A	928	928	0.23	6.41	0.73	0.84
10	A	809	809	0.18	14.03	0.15	0.26
11	A	385	385	1.58	0.34	0.69	0.82
12	A	87	87	0.07	0.40	0.71	0.83
13	B	3207	3207	17.67	46.76	0.75	0.86
14	B	3161	3161	35.99	78.38	0.75	0.86
15	B	3068	3068	3.78	0.30	0.75	0.86
16	B	1526	1526	40.40	0.95	0.75	0.86
17	B	1504	1504	4.75	2.82	0.75	0.86
18	B	1438	1438	85.59	2.05	0.75	0.86
19	B	1289	1289	78.44	0.19	0.75	0.86
20	B	1150	1150	7.43	0.16	0.75	0.86
21	B	941	941	2.23	4.38	0.75	0.86
22	B	532	532	14.81	2.69	0.75	0.86
23	B	496	496	0.73	1.22	0.75	0.86
24	B	126	126	0.12	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.176
O2	0.000	0.000	1.419
C3	0.000	1.293	-0.621
C4	0.000	-1.293	-0.621
H5	0.183	2.143	0.038
H6	-0.183	-2.143	0.038
H7	0.758	1.261	-1.411
H8	-0.974	1.422	-1.107
H9	-0.758	-1.261	-1.411
H10	0.974	-1.422	-1.107

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2426	1.5186	1.5186	2.1549	2.1549	2.1643	2.1493	2.1643	2.1493
O2	1.2426		2.4148	2.4148	2.5556	2.5556	3.1894	3.0584	3.1894	3.0584
C3	1.5186	2.4148		2.5851	1.0911	3.5026	1.0953	1.0968	2.7785	2.9248
C4	1.5186	2.4148	2.5851		3.5026	1.0911	2.7785	2.9248	1.0953	1.0968
H5	2.1549	2.5556	1.0911	3.5026		4.3009	1.7907	1.7811	3.8172	3.8267
H6	2.1549	2.5556	3.5026	1.0911	4.3009		3.8172	3.8267	1.7907	1.7811
H7	2.1643	3.1894	1.0953	2.7785	1.7907	3.8172		1.7662	2.9429	2.7088
H8	2.1493	3.0584	1.0968	2.9248	1.7811	3.8267	1.7662		2.7088	3.4475
H9	2.1643	3.1894	2.7785	1.0953	3.8172	1.7907	2.9429	2.7088		1.7662
H10	2.1493	3.0584	2.9248	1.0968	3.8267	1.7811	2.7088	3.4475	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.252	C1	C3	H7	110.743
C1	C3	H8	109.469	C1	C4	H6	110.252
C1	C4	H9	110.743	C1	C4	H10	109.469
O2	C1	C3	121.664	O2	C1	C4	121.664
C3	C1	C4	116.673	H5	C3	H7	109.968
H5	C3	H8	108.991	H6	C4	H9	109.968
H6	C4	H10	108.991	H7	C3	H8	107.355
H9	C4	H10	107.355

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: wB97X-D/SDD

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	0.282
2	O	-0.262
3	C	-0.700
4	C	-0.700
5	H	0.249
6	H	0.249
7	H	0.215
8	H	0.225
9	H	0.215
10	H	0.225

	x	y	z
x	3.908	-0.039	0.000
y	-0.039	4.952	0.000
z	0.000	0.000	5.863

<r²>	82.805
(<r²>)^1/2	9.100

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: wB97X-D/SDD

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)