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	hartrees
Energy at 0K	-193.179698
Energy at 298.15K	-193.185581
HF Energy	-193.179698
Nuclear repulsion energy	119.924196

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	3173	3040	4.88	62.95	0.57	0.72
2	A	3114	2983	0.00	10.76	0.75	0.86
3	A	3057	2929	5.64	317.84	0.00	0.01
4	A	1819	1743	199.78	13.05	0.53	0.70
5	A	1468	1406	30.72	11.39	0.61	0.75
6	A	1462	1401	0.01	8.13	0.75	0.86
7	A	1383	1325	19.77	1.36	0.59	0.74
8	A	1084	1038	0.02	1.76	0.14	0.25
9	A	880	843	0.00	0.19	0.75	0.86
10	A	802	768	1.60	14.89	0.10	0.18
11	A	378	362	1.81	0.55	0.65	0.79
12	A	27	26	0.00	0.19	0.75	0.86
13	B	3172	3039	10.16	50.10	0.75	0.86
14	B	3121	2990	12.93	90.57	0.75	0.86
15	B	3051	2923	0.55	1.68	0.75	0.86
16	B	1486	1424	20.55	0.02	0.75	0.86
17	B	1456	1395	0.43	1.02	0.75	0.86
18	B	1390	1332	74.47	0.01	0.75	0.86
19	B	1246	1194	60.58	4.58	0.75	0.86
20	B	1120	1073	3.32	0.18	0.75	0.86
21	B	891	853	6.22	1.26	0.75	0.86
22	B	537	514	14.81	1.14	0.75	0.86
23	B	491	471	0.40	0.33	0.75	0.86
24	B	133	127	0.05	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.184
O2	0.000	0.000	1.390
C3	0.000	1.281	-0.609
C4	0.000	-1.281	-0.609
H5	0.001	2.136	0.060
H6	-0.001	-2.136	0.060
H7	0.875	1.320	-1.260
H8	-0.877	1.321	-1.258
H9	-0.875	-1.320	-1.260
H10	0.877	-1.321	-1.258

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2063	1.5068	1.5068	2.1399	2.1399	2.1436	2.1436	2.1436	2.1436
O2	1.2063		2.3749	2.3749	2.5168	2.5168	3.0880	3.0871	3.0880	3.0871
C3	1.5068	2.3749		2.5619	1.0861	3.4822	1.0916	1.0916	2.8203	2.8215
C4	1.5068	2.3749	2.5619		3.4822	1.0861	2.8203	2.8215	1.0916	1.0916
H5	2.1399	2.5168	1.0861	3.4822		4.2727	1.7815	1.7815	3.8023	3.8024
H6	2.1399	2.5168	3.4822	1.0861	4.2727		3.8023	3.8024	1.7815	1.7815
H7	2.1436	3.0880	1.0916	2.8203	1.7815	3.8023		1.7522	3.1675	2.6410
H8	2.1436	3.0871	1.0916	2.8215	1.7815	3.8024	1.7522		2.6410	3.1712
H9	2.1436	3.0880	2.8203	1.0916	3.8023	1.7815	3.1675	2.6410		1.7522
H10	2.1436	3.0871	2.8215	1.0916	3.8024	1.7815	2.6410	3.1712	1.7522

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.181	C1	C3	H7	110.145
C1	C3	H8	110.144	C1	C4	H6	110.181
C1	C4	H9	110.145	C1	C4	H10	110.144
O2	C1	C3	121.777	O2	C1	C4	121.777
C3	C1	C4	116.445	H5	C3	H7	109.779
H5	C3	H8	109.784	H6	C4	H9	109.779
H6	C4	H10	109.784	H7	C3	H8	106.748
H9	C4	H10	106.748

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: mPW1PW91/aug-cc-pVTZ

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	0.575
2	O	-0.693
3	C	-0.569
4	C	-0.569
5	H	0.184
6	H	0.184
7	H	0.222
8	H	0.222
9	H	0.222
10	H	0.222

	x	y	z
x	4.997	-0.000	0.000
y	-0.000	6.780	0.000
z	0.000	0.000	6.862

<r²>	81.280
(<r²>)^1/2	9.016

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)