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	hartrees
Energy at 0K	-193.174506
Energy at 298.15K	-193.180333
HF Energy	-193.174506
Nuclear repulsion energy	118.991488

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	3159	3046	6.62	73.61	0.59	0.74
2	A	3096	2985	0.12	12.48	0.74	0.85
3	A	3043	2934	8.08	268.60	0.01	0.02
4	A	1792	1728	200.27	12.61	0.62	0.77
5	A	1474	1422	28.62	18.43	0.67	0.80
6	A	1470	1418	2.37	15.04	0.74	0.85
7	A	1392	1342	20.73	1.95	0.63	0.77
8	A	1084	1045	0.00	2.88	0.42	0.59
9	A	886	854	0.01	1.19	0.74	0.85
10	A	787	758	1.42	15.23	0.15	0.26
11	A	380	366	1.50	0.59	0.63	0.77
12	A	18	17	0.00	0.26	0.75	0.85
13	B	3159	3045	11.09	58.02	0.75	0.86
14	B	3103	2992	19.31	105.10	0.75	0.86
15	B	3036	2927	2.15	2.52	0.75	0.86
16	B	1492	1439	24.86	0.10	0.75	0.86
17	B	1464	1412	1.02	1.19	0.75	0.86
18	B	1394	1344	60.67	1.20	0.75	0.86
19	B	1237	1193	73.95	4.25	0.75	0.86
20	B	1118	1078	2.58	0.03	0.75	0.86
21	B	890	858	6.96	3.40	0.75	0.86
22	B	533	514	13.84	1.41	0.75	0.86
23	B	488	471	0.54	0.62	0.75	0.86
24	B	126	121	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	1.401
C3	0.000	1.293	-0.614
C4	0.000	-1.293	-0.614
H5	0.042	2.148	0.063
H6	-0.042	-2.148	0.063
H7	0.854	1.321	-1.300
H8	-0.905	1.357	-1.230
H9	-0.854	-1.321	-1.300
H10	0.905	-1.357	-1.230

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2190	1.5183	1.5183	2.1520	2.1520	2.1617	2.1569	2.1617	2.1569
O2	1.2190		2.3938	2.3938	2.5312	2.5312	3.1261	3.0950	3.1261	3.0950
C3	1.5183	2.3938		2.5866	1.0910	3.5077	1.0965	1.0968	2.8352	2.8673
C4	1.5183	2.3938	2.5866		3.5077	1.0910	2.8352	2.8673	1.0965	1.0968
H5	2.1520	2.5312	1.0910	3.5077		4.2974	1.7895	1.7872	3.8341	3.8342
H6	2.1520	2.5312	3.5077	1.0910	4.2974		3.8341	3.8342	1.7895	1.7872
H7	2.1617	3.1261	1.0965	2.8352	1.7895	3.8341		1.7612	3.1470	2.6796
H8	2.1569	3.0950	1.0968	2.8673	1.7872	3.8342	1.7612		2.6796	3.2619
H9	2.1617	3.1261	2.8352	1.0965	3.8341	1.7895	3.1470	2.6796		1.7612
H10	2.1569	3.0950	2.8673	1.0968	3.8342	1.7872	2.6796	3.2619	1.7612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.044	C1	C3	H7	110.487
C1	C3	H8	110.089	C1	C4	H6	110.044
C1	C4	H9	110.487	C1	C4	H10	110.089
O2	C1	C3	121.591	O2	C1	C4	121.591
C3	C1	C4	116.819	H5	C3	H7	109.783
H5	C3	H8	109.543	H6	C4	H9	109.783
H6	C4	H10	109.543	H7	C3	H8	106.838
H9	C4	H10	106.838

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B3LYP/6-31+G**

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	0.408
2	O	-0.423
3	C	-0.502
4	C	-0.502
5	H	0.183
6	H	0.183
7	H	0.162
8	H	0.165
9	H	0.162
10	H	0.165

	x	y	z	Total
	0.000	0.000	-3.196	3.196
CHELPG
AIM
ESP	0.002	-3.209	-0.001	3.209

	x	y	z
x	4.625	-0.009	0.000
y	-0.009	6.251	0.000
z	0.000	0.000	6.762

<r²>	82.637
(<r²>)^1/2	9.090

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)