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	hartrees
Energy at 0K	-191.880779
Energy at 298.15K	-191.886792
HF Energy	-191.880779
Nuclear repulsion energy	118.824256

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	3188	3061	4.03	68.93	0.61	0.76
2	A	3130	3004	0.00	7.67	0.75	0.86
3	A	3072	2949	2.82	178.38	0.01	0.02
4	A	1788	1716	92.58	3.47	0.47	0.64
5	A	1527	1466	0.00	38.65	0.75	0.86
6	A	1519	1458	32.49	38.48	0.74	0.85
7	A	1434	1376	33.24	4.01	0.65	0.79
8	A	1111	1066	0.22	4.38	0.56	0.72
9	A	932	894	0.00	3.07	0.75	0.86
10	A	783	752	0.62	10.90	0.17	0.29
11	A	387	371	1.05	0.29	0.39	0.56
12	A	69	66	0.00	0.08	0.75	0.86
13	B	3187	3060	9.21	49.35	0.75	0.86
14	B	3138	3012	10.40	98.41	0.75	0.86
15	B	3066	2943	0.27	0.27	0.75	0.86
16	B	1553	1491	33.80	0.34	0.75	0.86
17	B	1513	1452	1.23	1.09	0.75	0.86
18	B	1424	1367	66.95	7.92	0.75	0.86
19	B	1240	1190	101.96	0.00	0.75	0.86
20	B	1156	1110	9.59	0.00	0.75	0.86
21	B	909	873	6.95	2.61	0.75	0.86
22	B	515	494	12.21	2.08	0.75	0.86
23	B	513	493	0.18	1.28	0.75	0.86
24	B	155	148	0.68	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.195
O2	0.000	0.000	1.425
C3	0.000	1.273	-0.628
C4	0.000	-1.273	-0.628
H5	-0.000	2.140	0.035
H6	0.000	-2.140	0.035
H7	0.885	1.303	-1.276
H8	-0.884	1.303	-1.277
H9	-0.885	-1.303	-1.276
H10	0.884	-1.303	-1.277

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2301	1.5163	1.5163	2.1464	2.1464	2.1553	2.1553	2.1553	2.1553
O2	1.2301		2.4161	2.4161	2.5521	2.5521	3.1268	3.1272	3.1268	3.1272
C3	1.5163	2.4161		2.5470	1.0917	3.4778	1.0971	1.0971	2.8005	2.8002
C4	1.5163	2.4161	2.5470		3.4778	1.0917	2.8005	2.8002	1.0971	1.0971
H5	2.1464	2.5521	1.0917	3.4778		4.2809	1.7900	1.7900	3.7897	3.7897
H6	2.1464	2.5521	3.4778	1.0917	4.2809		3.7897	3.7897	1.7900	1.7900
H7	2.1553	3.1268	1.0971	2.8005	1.7900	3.7897		1.7695	3.1508	2.6063
H8	2.1553	3.1272	1.0971	2.8002	1.7900	3.7897	1.7695		2.6063	3.1496
H9	2.1553	3.1268	2.8005	1.0971	3.7897	1.7900	3.1508	2.6063		1.7695
H10	2.1553	3.1272	2.8002	1.0971	3.7897	1.7900	2.6063	3.1496	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.698	C1	C3	H7	110.079
C1	C3	H8	110.086	C1	C4	H6	109.698
C1	C4	H9	110.079	C1	C4	H10	110.086
O2	C1	C3	122.876	O2	C1	C4	122.876
C3	C1	C4	114.248	H5	C3	H7	109.722
H5	C3	H8	109.729	H6	C4	H9	109.722
H6	C4	H10	109.729	H7	C3	H8	107.497
H9	C4	H10	107.497

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: HSEh1PBE/3-21G*

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	-0.439
3	C	-0.708
4	C	-0.708
5	H	0.250
6	H	0.250
7	H	0.237
8	H	0.237
9	H	0.237
10	H	0.237

<r²>	82.083
(<r²>)^1/2	9.060

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: HSEh1PBE/3-21G*

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)