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	hartrees
Energy at 0K	-192.969634
Energy at 298.15K	-192.975564
HF Energy	-192.969634
Nuclear repulsion energy	119.686344

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	3177	3045	10.32	72.74	0.62	0.76
2	A	3118	2989	0.88	19.11	0.69	0.82
3	A	3059	2932	6.19	232.24	0.01	0.02
4	A	1845	1768	181.53	7.67	0.66	0.80
5	A	1483	1421	29.75	21.16	0.68	0.81
6	A	1475	1414	3.99	20.71	0.75	0.86
7	A	1393	1335	20.05	1.87	0.60	0.75
8	A	1088	1043	0.00	3.21	0.45	0.62
9	A	884	847	0.10	1.73	0.66	0.80
10	A	803	770	1.25	11.26	0.16	0.27
11	A	377	361	1.18	0.46	0.42	0.60
12	A	57	55	0.03	0.16	0.74	0.85
13	B	3176	3044	12.41	58.46	0.75	0.86
14	B	3124	2995	22.83	98.74	0.75	0.86
15	B	3053	2926	2.14	0.99	0.75	0.86
16	B	1500	1438	26.10	0.60	0.75	0.86
17	B	1473	1412	0.88	2.05	0.75	0.86
18	B	1402	1344	91.64	2.62	0.75	0.86
19	B	1249	1197	63.79	1.62	0.75	0.86
20	B	1125	1078	4.58	0.10	0.75	0.86
21	B	895	858	5.39	2.52	0.75	0.86
22	B	538	516	14.83	2.07	0.75	0.86
23	B	491	470	0.25	0.99	0.75	0.86
24	B	133	127	0.07	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.186
O2	0.000	0.000	1.392
C3	0.000	1.283	-0.611
C4	0.000	-1.283	-0.611
H5	0.126	2.134	0.057
H6	-0.126	-2.134	0.057
H7	0.792	1.282	-1.366
H8	-0.948	1.389	-1.150
H9	-0.792	-1.282	-1.366
H10	0.948	-1.389	-1.150

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2059	1.5103	1.5103	2.1419	2.1419	2.1633	2.1473	2.1633	2.1473
O2	1.2059		2.3786	2.3786	2.5207	2.5207	3.1428	3.0474	3.1428	3.0474
C3	1.5103	2.3786		2.5658	1.0894	3.4842	1.0943	1.0954	2.7886	2.8854
C4	1.5103	2.3786	2.5658		3.4842	1.0894	2.7886	2.8854	1.0943	1.0954
H5	2.1419	2.5207	1.0894	3.4842		4.2761	1.7873	1.7792	3.8130	3.8133
H6	2.1419	2.5207	3.4842	1.0894	4.2761		3.8130	3.8133	1.7873	1.7792
H7	2.1633	3.1428	1.0943	2.7886	1.7873	3.8130		1.7567	3.0140	2.6838
H8	2.1473	3.0474	1.0954	2.8854	1.7792	3.8133	1.7567		2.6838	3.3625
H9	2.1633	3.1428	2.7886	1.0943	3.8130	1.7873	3.0140	2.6838		1.7567
H10	2.1473	3.0474	2.8854	1.0954	3.8133	1.7792	2.6838	3.3625	1.7567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.897	C1	C3	H7	111.305
C1	C3	H8	109.963	C1	C4	H6	109.897
C1	C4	H9	111.305	C1	C4	H10	109.963
O2	C1	C3	121.851	O2	C1	C4	121.851
C3	C1	C4	116.298	H5	C3	H7	109.864
H5	C3	H8	109.046	H6	C4	H9	109.864
H6	C4	H10	109.046	H7	C3	H8	106.693
H9	C4	H10	106.693

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: PBE1PBE/6-311G*

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	0.319
2	O	-0.298
3	C	-0.749
4	C	-0.749
5	H	0.254
6	H	0.254
7	H	0.238
8	H	0.246
9	H	0.238
10	H	0.246

	x	y	z
x	4.246	-0.016	0.000
y	-0.016	5.804	0.000
z	0.000	0.000	5.992

<r²>	81.581
(<r²>)^1/2	9.032

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: PBE1PBE/6-311G*

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)