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	hartrees
Energy at 0K	-192.937052
Energy at 298.15K	-192.942800
HF Energy	-192.937052
Nuclear repulsion energy	118.492502

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	3098	3098	6.01	66.17	0.57	0.73
2	A	3032	3032	0.09	15.18	0.74	0.85
3	A	2968	2968	7.11	356.31	0.00	0.00
4	A	1720	1720	177.83	13.66	0.54	0.70
5	A	1391	1391	29.39	12.75	0.58	0.73
6	A	1384	1384	0.49	9.29	0.75	0.86
7	A	1304	1304	21.24	2.02	0.46	0.63
8	A	1030	1030	0.03	1.60	0.10	0.18
9	A	826	826	0.00	0.23	0.45	0.62
10	A	777	777	2.21	15.95	0.10	0.19
11	A	372	372	1.67	0.73	0.60	0.75
12	A	18	18	0.00	0.33	0.75	0.86
13	B	3097	3097	11.19	58.20	0.75	0.86
14	B	3038	3038	14.38	100.44	0.75	0.86
15	B	2962	2962	1.21	4.21	0.75	0.86
16	B	1409	1409	19.93	0.03	0.75	0.86
17	B	1378	1378	0.23	1.37	0.75	0.86
18	B	1314	1314	83.91	0.01	0.75	0.86
19	B	1194	1194	51.50	8.06	0.75	0.86
20	B	1054	1054	2.29	0.12	0.75	0.86
21	B	848	848	7.09	1.45	0.75	0.86
22	B	515	515	12.31	0.99	0.75	0.86
23	B	473	473	0.13	0.30	0.75	0.86
24	B	129	129	0.01	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.182
O2	0.000	0.000	1.410
C3	0.000	1.293	-0.616
C4	0.000	-1.293	-0.616
H5	0.041	2.158	0.064
H6	-0.041	-2.158	0.064
H7	0.860	1.317	-1.313
H8	-0.912	1.351	-1.241
H9	-0.860	-1.317	-1.313
H10	0.912	-1.351	-1.241

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2273	1.5191	1.5191	2.1619	2.1619	2.1698	2.1645	2.1698	2.1645
O2	1.2273		2.4027	2.4027	2.5439	2.5439	3.1439	3.1123	3.1439	3.1123
C3	1.5191	2.4027		2.5851	1.1012	3.5173	1.1073	1.1077	2.8342	2.8659
C4	1.5191	2.4027	2.5851		3.5173	1.1012	2.8342	2.8659	1.1073	1.1077
H5	2.1619	2.5439	1.1012	3.5173		4.3172	1.8092	1.8064	3.8445	3.8443
H6	2.1619	2.5439	3.5173	1.1012	4.3172		3.8445	3.8443	1.8092	1.8064
H7	2.1698	3.1439	1.1073	2.8342	1.8092	3.8445		1.7742	3.1453	2.6693
H8	2.1645	3.1123	1.1077	2.8659	1.8064	3.8443	1.7742		2.6693	3.2607
H9	2.1698	3.1439	2.8342	1.1073	3.8445	1.8092	3.1453	2.6693		1.7742
H10	2.1645	3.1123	2.8659	1.1077	3.8443	1.8064	2.6693	3.2607	1.7742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.168	C1	C3	H7	110.429
C1	C3	H8	109.990	C1	C4	H6	110.168
C1	C4	H9	110.429	C1	C4	H10	109.990
O2	C1	C3	121.693	O2	C1	C4	121.693
C3	C1	C4	116.614	H5	C3	H7	110.010
H5	C3	H8	109.731	H6	C4	H9	110.010
H6	C4	H10	109.731	H7	C3	H8	106.445
H9	C4	H10	106.445

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: PBEPBE/daug-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	-0.270
2	O	-0.897
3	C	0.986
4	C	0.986
5	H	-0.329
6	H	-0.329
7	H	-0.022
8	H	-0.052
9	H	-0.022
10	H	-0.052

	x	y	z
x	5.349	-0.010	0.000
y	-0.010	7.503	0.000
z	0.000	0.000	7.457

<r²>	83.039
(<r²>)^1/2	9.113

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: PBEPBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)