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	hartrees
Energy at 0K	-192.938666
Energy at 298.15K	-192.944565
HF Energy	-192.938666
Nuclear repulsion energy	119.409359

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	3193	3070	4.27	73.82	0.64	0.78
2	A	3136	3015	0.00	10.73	0.75	0.86
3	A	3062	2944	4.59	248.87	0.01	0.01
4	A	1850	1778	176.64	7.65	0.64	0.78
5	A	1436	1381	26.46	24.71	0.70	0.82
6	A	1433	1378	0.00	24.56	0.75	0.86
7	A	1356	1303	17.49	2.51	0.74	0.85
8	A	1069	1028	0.03	2.48	0.40	0.57
9	A	862	828	0.00	1.01	0.75	0.86
10	A	811	780	1.04	11.90	0.14	0.25
11	A	378	364	1.20	0.48	0.50	0.66
12	A	37	35	0.00	0.04	0.75	0.86
13	B	3192	3069	6.68	61.74	0.75	0.86
14	B	3142	3021	11.63	113.15	0.75	0.86
15	B	3056	2939	1.49	0.33	0.75	0.86
16	B	1457	1401	22.05	0.31	0.75	0.86
17	B	1424	1369	0.13	1.16	0.75	0.86
18	B	1378	1325	97.93	2.13	0.75	0.86
19	B	1239	1192	48.99	2.40	0.75	0.86
20	B	1104	1062	4.71	0.02	0.75	0.86
21	B	884	850	3.81	2.00	0.75	0.86
22	B	534	514	15.59	1.96	0.75	0.86
23	B	490	471	0.05	0.85	0.75	0.86
24	B	146	140	0.19	0.01	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	1.284	-0.611
C4	0.000	-1.284	-0.611
H5	0.001	2.144	0.070
H6	-0.001	-2.144	0.070
H7	0.884	1.328	-1.268
H8	-0.885	1.329	-1.267
H9	-0.884	-1.328	-1.268
H10	0.885	-1.329	-1.267

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2108	1.5103	1.5103	2.1467	2.1467	2.1571	2.1571	2.1571	2.1571
O2	1.2108		2.3818	2.3818	2.5202	2.5202	3.1041	3.1037	3.1041	3.1037
C3	1.5103	2.3818		2.5679	1.0967	3.4946	1.1020	1.1020	2.8345	2.8351
C4	1.5103	2.3818	2.5679		3.4946	1.0967	2.8345	2.8351	1.1020	1.1020
H5	2.1467	2.5202	1.0967	3.4946		4.2874	1.7985	1.7985	3.8241	3.8242
H6	2.1467	2.5202	3.4946	1.0967	4.2874		3.8241	3.8242	1.7985	1.7985
H7	2.1571	3.1041	1.1020	2.8345	1.7985	3.8241		1.7683	3.1902	2.6565
H8	2.1571	3.1037	1.1020	2.8351	1.7985	3.8242	1.7683		2.6565	3.1923
H9	2.1571	3.1041	2.8345	1.1020	3.8241	1.7985	3.1902	2.6565		1.7683
H10	2.1571	3.1037	2.8351	1.1020	3.8242	1.7985	2.6565	3.1923	1.7683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.847	C1	C3	H7	110.353
C1	C3	H8	110.353	C1	C4	H6	109.847
C1	C4	H9	110.353	C1	C4	H10	110.353
O2	C1	C3	121.774	O2	C1	C4	121.774
C3	C1	C4	116.452	H5	C3	H7	109.765
H5	C3	H8	109.768	H6	C4	H9	109.765
H6	C4	H10	109.768	H7	C3	H8	106.706
H9	C4	H10	106.706

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: PBE1PBE/cc-pVDZ

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	-0.011
2	O	-0.214
3	C	-0.079
4	C	-0.079
5	H	0.063
6	H	0.063
7	H	0.065
8	H	0.065
9	H	0.065
10	H	0.065

<r²>	81.580
(<r²>)^1/2	9.032

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)