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	hartrees
Energy at 0K	-191.848044
Energy at 298.15K	-191.853942
HF Energy	-191.848044
Nuclear repulsion energy	117.713635

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	3101	3073	5.63	71.51	0.60	0.75
2	A	3039	3012	0.00	9.41	0.75	0.86
3	A	2985	2958	3.60	185.14	0.01	0.01
4	A	1701	1685	77.96	2.41	0.34	0.50
5	A	1483	1469	0.00	40.21	0.75	0.86
6	A	1474	1461	32.06	39.29	0.74	0.85
7	A	1378	1366	31.72	5.77	0.55	0.71
8	A	1070	1060	0.21	4.60	0.54	0.71
9	A	894	886	0.00	3.04	0.75	0.86
10	A	748	741	1.25	10.44	0.17	0.29
11	A	373	370	0.88	0.41	0.40	0.57
12	A	64	64	0.00	0.09	0.75	0.86
13	B	3100	3072	12.24	51.22	0.75	0.86
14	B	3047	3020	13.14	99.18	0.75	0.86
15	B	2978	2951	0.50	0.88	0.75	0.86
16	B	1508	1495	29.71	0.27	0.75	0.86
17	B	1469	1456	0.92	1.55	0.75	0.86
18	B	1368	1356	55.97	9.95	0.75	0.86
19	B	1186	1175	102.90	0.02	0.75	0.86
20	B	1110	1100	8.23	0.02	0.75	0.86
21	B	863	855	12.00	2.45	0.75	0.86
22	B	493	489	9.40	2.22	0.75	0.86
23	B	493	489	0.63	1.16	0.75	0.86
24	B	149	147	1.01	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.198
O2	0.000	0.000	1.442
C3	0.000	1.284	-0.636
C4	0.000	-1.284	-0.636
H5	-0.000	2.158	0.031
H6	0.000	-2.158	0.031
H7	0.892	1.311	-1.289
H8	-0.891	1.311	-1.290
H9	-0.892	-1.311	-1.289
H10	0.891	-1.311	-1.290

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2434	1.5308	1.5308	2.1647	2.1647	2.1742	2.1743	2.1742	2.1743
O2	1.2434		2.4421	2.4421	2.5782	2.5782	3.1580	3.1584	3.1580	3.1584
C3	1.5308	2.4421		2.5672	1.1001	3.5059	1.1059	1.1059	2.8201	2.8199
C4	1.5308	2.4421	2.5672		3.5059	1.1001	2.8201	2.8199	1.1059	1.1059
H5	2.1647	2.5782	1.1001	3.5059		4.3165	1.8051	1.8052	3.8176	3.8176
H6	2.1647	2.5782	3.5059	1.1001	4.3165		3.8176	3.8176	1.8051	1.8052
H7	2.1742	3.1580	1.1059	2.8201	1.8051	3.8176		1.7826	3.1706	2.6214
H8	2.1743	3.1584	1.1059	2.8199	1.8052	3.8176	1.7826		2.6214	3.1695
H9	2.1742	3.1580	2.8201	1.1059	3.8176	1.8051	3.1706	2.6214		1.7826
H10	2.1743	3.1584	2.8199	1.1059	3.8176	1.8052	2.6214	3.1695	1.7826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.646	C1	C3	H7	110.044
C1	C3	H8	110.057	C1	C4	H6	109.646
C1	C4	H9	110.044	C1	C4	H10	110.057
O2	C1	C3	123.019	O2	C1	C4	123.019
C3	C1	C4	113.962	H5	C3	H7	109.823
H5	C3	H8	109.836	H6	C4	H9	109.823
H6	C4	H10	109.836	H7	C3	H8	107.405
H9	C4	H10	107.405

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: PBEPBE/3-21G

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	0.373
2	O	-0.400
3	C	-0.673
4	C	-0.673
5	H	0.235
6	H	0.235
7	H	0.225
8	H	0.225
9	H	0.225
10	H	0.225

<r²>	83.296
(<r²>)^1/2	9.127

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)