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	hartrees
Energy at 0K	-193.071905
Energy at 298.15K	-193.077818
HF Energy	-193.071905
Nuclear repulsion energy	119.431017

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	3197	3044	4.23	75.51	0.61	0.76
2	A	3141	2991	0.33	12.74	0.71	0.83
3	A	3077	2930	5.28	270.34	0.01	0.02
4	A	1864	1775	211.70	13.03	0.62	0.77
5	A	1479	1408	25.46	20.15	0.69	0.82
6	A	1472	1402	2.63	17.10	0.75	0.86
7	A	1393	1326	18.85	1.61	0.47	0.64
8	A	1085	1033	0.00	3.18	0.44	0.61
9	A	886	844	0.05	1.62	0.72	0.84
10	A	808	769	0.93	15.16	0.15	0.26
11	A	382	364	1.39	0.46	0.62	0.77
12	A	44	42	0.01	0.22	0.74	0.85
13	B	3196	3044	7.89	56.89	0.75	0.86
14	B	3147	2997	14.19	102.72	0.75	0.86
15	B	3072	2925	1.33	0.66	0.75	0.86
16	B	1495	1424	25.96	0.23	0.75	0.86
17	B	1468	1398	0.55	1.16	0.75	0.86
18	B	1405	1337	81.04	0.69	0.75	0.86
19	B	1252	1192	59.46	3.76	0.75	0.86
20	B	1121	1068	2.33	0.04	0.75	0.86
21	B	900	857	3.30	3.38	0.75	0.86
22	B	538	513	15.75	1.47	0.75	0.86
23	B	488	465	0.74	0.81	0.75	0.86
24	B	135	128	0.04	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.184
O2	0.000	0.000	1.395
C3	0.000	1.288	-0.612
C4	0.000	-1.288	-0.612
H5	0.082	2.140	0.061
H6	-0.082	-2.140	0.061
H7	0.828	1.293	-1.328
H8	-0.927	1.363	-1.190
H9	-0.828	-1.293	-1.328
H10	0.927	-1.363	-1.190

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2117	1.5140	1.5140	2.1455	2.1455	2.1549	2.1461	2.1549	2.1461
O2	1.2117		2.3852	2.3852	2.5233	2.5233	3.1266	3.0665	3.1266	3.0665
C3	1.5140	2.3852		2.5758	1.0898	3.4949	1.0945	1.0951	2.8037	2.8675
C4	1.5140	2.3852	2.5758		3.4949	1.0898	2.8037	2.8675	1.0945	1.0951
H5	2.1455	2.5233	1.0898	3.4949		4.2840	1.7904	1.7859	3.8145	3.8155
H6	2.1455	2.5233	3.4949	1.0898	4.2840		3.8145	3.8155	1.7904	1.7859
H7	2.1549	3.1266	1.0945	2.8037	1.7904	3.8145		1.7617	3.0712	2.6621
H8	2.1461	3.0665	1.0951	2.8675	1.7859	3.8155	1.7617		2.6621	3.2973
H9	2.1549	3.1266	2.8037	1.0945	3.8145	1.7904	3.0712	2.6621		1.7617
H10	2.1461	3.0665	2.8675	1.0951	3.8155	1.7859	2.6621	3.2973	1.7617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.904	C1	C3	H7	110.367
C1	C3	H8	109.639	C1	C4	H6	109.904
C1	C4	H9	110.367	C1	C4	H10	109.639
O2	C1	C3	121.714	O2	C1	C4	121.714
C3	C1	C4	116.573	H5	C3	H7	110.101
H5	C3	H8	109.648	H6	C4	H9	110.101
H6	C4	H10	109.648	H7	C3	H8	107.136
H9	C4	H10	107.136

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: M06-2X/6-31+G**

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	0.368
2	O	-0.412
3	C	-0.526
4	C	-0.526
5	H	0.195
6	H	0.195
7	H	0.173
8	H	0.179
9	H	0.173
10	H	0.179

	x	y	z
x	4.584	-0.015	0.000
y	-0.015	6.014	0.000
z	0.000	0.000	6.589

<r²>	82.029
(<r²>)^1/2	9.057

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: M06-2X/6-31+G**

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)