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	hartrees
Energy at 0K	-36.549989
Energy at 298.15K	-36.555847
HF Energy	-36.549989
Nuclear repulsion energy	66.503714

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	3136	3041	16.88	79.33	0.59	0.74
2	A	3074	2980	1.40	20.05	0.66	0.80
3	A	3022	2929	10.83	261.69	0.01	0.03
4	A	1763	1710	176.23	9.34	0.68	0.81
5	A	1480	1435	27.08	22.00	0.68	0.81
6	A	1474	1429	4.56	21.82	0.75	0.85
7	A	1394	1351	13.44	1.73	0.64	0.78
8	A	1076	1043	0.19	4.26	0.55	0.71
9	A	882	855	0.12	2.44	0.70	0.83
10	A	767	744	1.35	16.46	0.16	0.27
11	A	367	356	1.25	0.57	0.40	0.57
12	A	56	55	0.01	0.18	0.75	0.85
13	B	3135	3039	18.42	61.97	0.75	0.86
14	B	3081	2987	39.36	103.41	0.75	0.86
15	B	3015	2923	4.40	1.13	0.75	0.86
16	B	1496	1450	21.55	0.56	0.75	0.86
17	B	1473	1428	0.70	2.10	0.75	0.86
18	B	1396	1353	55.72	1.87	0.75	0.86
19	B	1223	1186	76.76	1.71	0.75	0.86
20	B	1110	1077	1.55	0.05	0.75	0.86
21	B	881	854	8.35	4.27	0.75	0.86
22	B	522	506	14.15	2.25	0.75	0.86
23	B	478	463	0.65	1.14	0.75	0.86
24	B	126	122	0.04	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.185
O2	0.000	0.000	1.409
C3	0.000	1.304	-0.619
C4	0.000	-1.304	-0.619
H5	0.131	2.155	0.054
H6	-0.131	-2.155	0.054
H7	0.795	1.299	-1.377
H8	-0.954	1.410	-1.156
H9	-0.795	-1.299	-1.377
H10	0.954	-1.410	-1.156

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2239	1.5324	1.5324	2.1631	2.1631	2.1819	2.1672	2.1819	2.1672
O2	1.2239		2.4116	2.4116	2.5491	2.5491	3.1754	3.0786	3.1754	3.0786
C3	1.5324	2.4116		2.6083	1.0933	3.5268	1.0984	1.0994	2.8253	2.9266
C4	1.5324	2.4116	2.6083		3.5268	1.0933	2.8253	2.9266	1.0984	1.0994
H5	2.1631	2.5491	1.0933	3.5268		4.3183	1.7953	1.7878	3.8520	3.8540
H6	2.1631	2.5491	3.5268	1.0933	4.3183		3.8520	3.8540	1.7953	1.7878
H7	2.1819	3.1754	1.0984	2.8253	1.7953	3.8520		1.7662	3.0457	2.7228
H8	2.1672	3.0786	1.0994	2.9266	1.7878	3.8540	1.7662		2.7228	3.4049
H9	2.1819	3.1754	2.8253	1.0984	3.8520	1.7953	3.0457	2.7228		1.7662
H10	2.1672	3.0786	2.9266	1.0994	3.8540	1.7878	2.7228	3.4049	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.815	C1	C3	H7	110.995
C1	C3	H8	109.774	C1	C4	H6	109.815
C1	C4	H9	110.995	C1	C4	H10	109.774
O2	C1	C3	121.673	O2	C1	C4	121.673
C3	C1	C4	116.654	H5	C3	H7	110.006
H5	C3	H8	109.244	H6	C4	H9	110.006
H6	C4	H10	109.244	H7	C3	H8	106.952
H9	C4	H10	106.952

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B3LYP/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	0.294
2	O	-0.264
3	C	-0.564
4	C	-0.564
5	H	0.197
6	H	0.197
7	H	0.173
8	H	0.179
9	H	0.173
10	H	0.179

	x	y	z
x	4.570	-0.017	0.000
y	-0.017	6.131	0.000
z	0.000	0.000	6.408

<r²>	70.983
(<r²>)^1/2	8.425

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)