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	hartrees
Energy at 0K	-192.915913
Energy at 298.15K	-192.921706
HF Energy	-192.915913
Nuclear repulsion energy	118.466224

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	3112	3069	6.56	72.32	0.60	0.75
2	A	3048	3006	0.00	12.45	0.75	0.86
3	A	2985	2945	5.56	220.48	0.01	0.01
4	A	1764	1739	138.74	5.88	0.37	0.54
5	A	1431	1412	22.77	31.34	0.72	0.84
6	A	1427	1408	0.00	32.06	0.75	0.86
7	A	1336	1318	18.65	5.19	0.54	0.70
8	A	1047	1032	0.21	3.98	0.53	0.69
9	A	847	835	0.00	3.25	0.75	0.86
10	A	771	760	1.37	10.86	0.16	0.28
11	A	367	362	1.31	0.47	0.50	0.67
12	A	45	45	0.00	0.07	0.75	0.86
13	B	3111	3068	9.83	58.26	0.75	0.86
14	B	3054	3012	15.89	105.92	0.75	0.86
15	B	2979	2938	1.13	1.58	0.75	0.86
16	B	1451	1431	20.23	0.32	0.75	0.86
17	B	1421	1401	0.30	2.08	0.75	0.86
18	B	1342	1323	71.95	7.25	0.75	0.86
19	B	1200	1184	71.62	0.79	0.75	0.86
20	B	1076	1061	4.76	0.05	0.75	0.86
21	B	853	841	6.63	3.32	0.75	0.86
22	B	513	506	12.11	1.80	0.75	0.86
23	B	470	463	0.01	1.00	0.75	0.86
24	B	134	132	0.34	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.185
O2	0.000	0.000	1.411
C3	0.000	1.294	-0.618
C4	0.000	-1.294	-0.618
H5	0.001	2.155	0.062
H6	-0.001	-2.155	0.062
H7	0.884	1.340	-1.278
H8	-0.885	1.341	-1.276
H9	-0.884	-1.340	-1.278
H10	0.885	-1.341	-1.276

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2255	1.5227	1.5227	2.1590	2.1590	2.1719	2.1716	2.1719	2.1716
O2	1.2255		2.4061	2.4061	2.5425	2.5425	3.1312	3.1304	3.1312	3.1304
C3	1.5227	2.4061		2.5871	1.0981	3.5155	1.1039	1.1039	2.8551	2.8558
C4	1.5227	2.4061	2.5871		3.5155	1.0981	2.8551	2.8558	1.1039	1.1039
H5	2.1590	2.5425	1.0981	3.5155		4.3109	1.8001	1.8000	3.8466	3.8465
H6	2.1590	2.5425	3.5155	1.0981	4.3109		3.8466	3.8465	1.8001	1.8000
H7	2.1719	3.1312	1.1039	2.8551	1.8001	3.8466		1.7692	3.2105	2.6806
H8	2.1716	3.1304	1.1039	2.8558	1.8000	3.8465	1.7692		2.6806	3.2131
H9	2.1719	3.1312	2.8551	1.1039	3.8466	1.8001	3.2105	2.6806		1.7692
H10	2.1716	3.1304	2.8558	1.1039	3.8465	1.8000	2.6806	3.2131	1.7692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.872	C1	C3	H7	110.545
C1	C3	H8	110.526	C1	C4	H6	109.872
C1	C4	H9	110.545	C1	C4	H10	110.526
O2	C1	C3	121.841	O2	C1	C4	121.841
C3	C1	C4	116.318	H5	C3	H7	109.670
H5	C3	H8	109.656	H6	C4	H9	109.670
H6	C4	H10	109.656	H7	C3	H8	106.514
H9	C4	H10	106.514

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: PBEPBEultrafine/6-31G**

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	0.391
2	O	-0.396
3	C	-0.434
4	C	-0.434
5	H	0.153
6	H	0.153
7	H	0.142
8	H	0.142
9	H	0.142
10	H	0.142

	x	y	z
x	4.115	-0.000	0.000
y	-0.000	5.710	0.000
z	0.000	0.000	5.967

<r²>	82.578
(<r²>)^1/2	9.087

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: PBEPBEultrafine/6-31G**

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)