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	hartrees
Energy at 0K	-193.132085
Energy at 298.15K	-193.137984
HF Energy	-193.132085
Nuclear repulsion energy	119.482552

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	3187	3187	5.97	62.82	0.58	0.73
2	A	3124	3124	0.00	11.06	0.75	0.86
3	A	3058	3058	6.70	323.78	0.00	0.00
4	A	1815	1815	198.00	12.83	0.54	0.70
5	A	1446	1446	29.68	11.62	0.60	0.75
6	A	1440	1440	0.00	8.33	0.75	0.86
7	A	1363	1363	18.28	1.27	0.61	0.76
8	A	1072	1072	0.03	1.72	0.15	0.25
9	A	864	864	0.00	0.25	0.75	0.86
10	A	809	809	1.23	15.61	0.10	0.18
11	A	381	381	1.83	0.52	0.65	0.79
12	A	32	32	0.00	0.20	0.75	0.86
13	B	3187	3187	11.31	51.18	0.75	0.86
14	B	3131	3131	15.80	92.32	0.75	0.86
15	B	3051	3051	0.96	1.76	0.75	0.86
16	B	1465	1465	20.37	0.01	0.75	0.86
17	B	1434	1434	0.12	1.02	0.75	0.86
18	B	1380	1380	87.16	0.01	0.75	0.86
19	B	1244	1244	46.75	4.93	0.75	0.86
20	B	1103	1103	3.06	0.16	0.75	0.86
21	B	887	887	4.37	1.29	0.75	0.86
22	B	534	534	15.27	1.11	0.75	0.86
23	B	493	493	0.37	0.36	0.75	0.86
24	B	138	138	0.05	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	1.395
C3	0.000	1.285	-0.610
C4	0.000	-1.285	-0.610
H5	0.003	2.143	0.065
H6	-0.003	-2.143	0.065
H7	0.880	1.323	-1.267
H8	-0.883	1.325	-1.263
H9	-0.880	-1.323	-1.267
H10	0.883	-1.325	-1.263

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2127	1.5096	1.5096	2.1464	2.1464	2.1507	2.1505	2.1507	2.1505
O2	1.2127		2.3817	2.3817	2.5223	2.5223	3.1001	3.0984	3.1001	3.0984
C3	1.5096	2.3817		2.5693	1.0925	3.4938	1.0984	1.0985	2.8296	2.8315
C4	1.5096	2.3817	2.5693		3.4938	1.0925	2.8296	2.8315	1.0984	1.0985
H5	2.1464	2.5223	1.0925	3.4938		4.2864	1.7933	1.7933	3.8169	3.8170
H6	2.1464	2.5223	3.4938	1.0925	4.2864		3.8169	3.8170	1.7933	1.7933
H7	2.1507	3.1001	1.0984	2.8296	1.7933	3.8169		1.7629	3.1783	2.6487
H8	2.1505	3.0984	1.0985	2.8315	1.7933	3.8170	1.7629		2.6487	3.1851
H9	2.1507	3.1001	2.8296	1.0984	3.8169	1.7933	3.1783	2.6487		1.7629
H10	2.1505	3.0984	2.8315	1.0985	3.8170	1.7933	2.6487	3.1851	1.7629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.121	C1	C3	H7	110.103
C1	C3	H8	110.087	C1	C4	H6	110.121
C1	C4	H9	110.103	C1	C4	H10	110.087
O2	C1	C3	121.681	O2	C1	C4	121.681
C3	C1	C4	116.638	H5	C3	H7	109.876
H5	C3	H8	109.869	H6	C4	H9	109.876
H6	C4	H10	109.869	H7	C3	H8	106.728
H9	C4	H10	106.728

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: mPW1PW91/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	-0.498
2	O	-0.932
3	C	0.907
4	C	0.907
5	H	-0.256
6	H	-0.256
7	H	0.033
8	H	0.031
9	H	0.033
10	H	0.031

	x	y	z
x	5.065	-0.000	0.000
y	-0.000	6.848	0.000
z	0.000	0.000	6.941

<r²>	81.761
(<r²>)^1/2	9.042

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: mPW1PW91/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)