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	hartrees
Energy at 0K	-192.918391
Energy at 298.15K	-192.924171
HF Energy	-192.918391
Nuclear repulsion energy	118.398447

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	3102	3084	5.47	77.73	0.62	0.77
2	A	3040	3022	0.00	13.48	0.75	0.86
3	A	2973	2956	5.44	262.40	0.00	0.01
4	A	1755	1744	150.10	6.39	0.56	0.72
5	A	1387	1379	24.86	26.96	0.69	0.82
6	A	1383	1375	0.01	27.85	0.75	0.86
7	A	1303	1295	18.02	3.91	0.62	0.76
8	A	1031	1025	0.03	2.61	0.38	0.55
9	A	828	823	0.00	0.88	0.75	0.86
10	A	776	772	1.83	11.75	0.14	0.25
11	A	368	366	1.04	0.69	0.47	0.64
12	A	33	33	0.00	0.04	0.75	0.86
13	B	3101	3083	8.39	66.48	0.75	0.86
14	B	3046	3028	13.08	117.03	0.75	0.86
15	B	2967	2949	2.00	1.45	0.75	0.86
16	B	1407	1399	19.30	0.29	0.75	0.86
17	B	1375	1367	0.32	1.46	0.75	0.86
18	B	1315	1308	83.86	4.21	0.75	0.86
19	B	1190	1184	58.51	2.87	0.75	0.86
20	B	1059	1053	3.77	0.00	0.75	0.86
21	B	845	840	7.00	2.03	0.75	0.86
22	B	514	511	12.85	2.14	0.75	0.86
23	B	473	470	0.00	0.82	0.75	0.86
24	B	141	141	0.44	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	1.410
C3	0.000	1.292	-0.617
C4	0.000	-1.292	-0.617
H5	0.002	2.160	0.067
H6	-0.002	-2.160	0.067
H7	0.888	1.337	-1.282
H8	-0.890	1.339	-1.279
H9	-0.888	-1.337	-1.282
H10	0.890	-1.339	-1.279

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2244	1.5213	1.5213	2.1634	2.1634	2.1750	2.1749	2.1750	2.1749
O2	1.2244		2.4039	2.4039	2.5437	2.5437	3.1342	3.1331	3.1342	3.1331
C3	1.5213	2.4039		2.5849	1.1047	3.5196	1.1105	1.1105	2.8541	2.8555
C4	1.5213	2.4039	2.5849		3.5196	1.1047	2.8541	2.8555	1.1105	1.1105
H5	2.1634	2.5437	1.1047	3.5196		4.3203	1.8117	1.8117	3.8525	3.8526
H6	2.1634	2.5437	3.5196	1.1047	4.3203		3.8525	3.8526	1.8117	1.8117
H7	2.1750	3.1342	1.1105	2.8541	1.8117	3.8525		1.7785	3.2105	2.6758
H8	2.1749	3.1331	1.1105	2.8555	1.8117	3.8526	1.7785		2.6758	3.2153
H9	2.1750	3.1342	2.8541	1.1105	3.8525	1.8117	3.2105	2.6758		1.7785
H10	2.1749	3.1331	2.8555	1.1105	3.8526	1.8117	2.6758	3.2153	1.7785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.931	C1	C3	H7	110.491
C1	C3	H8	110.485	C1	C4	H6	109.931
C1	C4	H9	110.491	C1	C4	H10	110.485
O2	C1	C3	121.836	O2	C1	C4	121.836
C3	C1	C4	116.327	H5	C3	H7	109.736
H5	C3	H8	109.736	H6	C4	H9	109.736
H6	C4	H10	109.736	H7	C3	H8	106.400
H9	C4	H10	106.400

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: PBEPBEultrafine/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	-0.038
2	O	-0.176
3	C	-0.047
4	C	-0.047
5	H	0.047
6	H	0.047
7	H	0.054
8	H	0.054
9	H	0.054
10	H	0.054

<r²>	82.745
(<r²>)^1/2	9.096

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)