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	hartrees
Energy at 0K	-192.936010
Energy at 298.15K	-192.941829
HF Energy	-192.936010
Nuclear repulsion energy	118.482528

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	3100	3081	5.72	66.22	0.58	0.74
2	A	3035	3017	0.77	20.87	0.68	0.81
3	A	2971	2953	6.55	350.49	0.00	0.00
4	A	1719	1708	177.83	13.61	0.58	0.73
5	A	1390	1382	23.02	11.61	0.59	0.74
6	A	1382	1374	5.93	10.03	0.73	0.84
7	A	1304	1296	21.09	2.02	0.50	0.67
8	A	1029	1023	0.03	1.75	0.09	0.16
9	A	826	821	0.01	0.72	0.13	0.23
10	A	777	772	2.21	14.90	0.10	0.19
11	A	370	368	1.79	0.79	0.59	0.75
12	A	59	59	0.01	0.35	0.75	0.86
13	B	3099	3080	10.47	56.97	0.75	0.86
14	B	3041	3022	13.64	93.95	0.75	0.86
15	B	2965	2947	1.03	4.17	0.75	0.86
16	B	1408	1400	19.14	0.07	0.75	0.86
17	B	1378	1369	0.34	1.55	0.75	0.86
18	B	1314	1306	84.81	0.03	0.75	0.86
19	B	1194	1186	51.48	7.57	0.75	0.86
20	B	1050	1044	2.47	0.19	0.75	0.86
21	B	851	846	7.35	1.46	0.75	0.86
22	B	514	511	12.57	0.97	0.75	0.86
23	B	471	468	0.19	0.31	0.75	0.86
24	B	128	128	0.02	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.181
O2	0.000	0.000	1.409
C3	0.000	1.293	-0.616
C4	0.000	-1.293	-0.616
H5	0.123	2.155	0.059
H6	-0.123	-2.155	0.059
H7	0.802	1.285	-1.379
H8	-0.958	1.389	-1.166
H9	-0.802	-1.285	-1.379
H10	0.958	-1.389	-1.166

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2277	1.5188	1.5188	2.1623	2.1623	2.1751	2.1587	2.1751	2.1587
O2	1.2277		2.4023	2.4023	2.5463	2.5463	3.1734	3.0781	3.1734	3.0781
C3	1.5188	2.4023		2.5856	1.1018	3.5157	1.1074	1.1085	2.8060	2.9000
C4	1.5188	2.4023	2.5856		3.5157	1.1018	2.8060	2.9000	1.1074	1.1085
H5	2.1623	2.5463	1.1018	3.5157		4.3177	1.8129	1.8039	3.8421	3.8414
H6	2.1623	2.5463	3.5157	1.1018	4.3177		3.8421	3.8414	1.8129	1.8039
H7	2.1751	3.1734	1.1074	2.8060	1.8129	3.8421		1.7756	3.0302	2.6871
H8	2.1587	3.0781	1.1085	2.9000	1.8039	3.8414	1.7756		2.6871	3.3738
H9	2.1751	3.1734	2.8060	1.1074	3.8421	1.8129	3.0302	2.6871		1.7756
H10	2.1587	3.0781	2.9000	1.1085	3.8414	1.8039	2.6871	3.3738	1.7756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.188	C1	C3	H7	110.867
C1	C3	H8	109.508	C1	C4	H6	110.188
C1	C4	H9	110.867	C1	C4	H10	109.508
O2	C1	C3	121.655	O2	C1	C4	121.655
C3	C1	C4	116.689	H5	C3	H7	110.290
H5	C3	H8	109.399	H6	C4	H9	110.290
H6	C4	H10	109.399	H7	C3	H8	106.511
H9	C4	H10	106.511

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: PBEPBE/aug-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	0.236
2	O	-0.525
3	C	0.555
4	C	0.555
5	H	-0.231
6	H	-0.231
7	H	-0.105
8	H	-0.075
9	H	-0.105
10	H	-0.075

	x	y	z
x	5.290	-0.031	0.000
y	-0.031	7.452	0.000
z	0.000	0.000	7.431

<r²>	83.045
(<r²>)^1/2	9.113

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)