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	hartrees
Energy at 0K	-193.082978
Energy at 298.15K	-193.088911
HF Energy	-192.823160
Nuclear repulsion energy	119.699414

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	3171	3031	6.19	67.44	0.57	0.73
2	A	3113	2976	0.00	10.10	0.75	0.86
3	A	3062	2927	6.76	269.68	0.01	0.01
4	A	1783	1704	150.11	8.17	0.69	0.81
5	A	1485	1420	29.09	16.41	0.66	0.79
6	A	1483	1417	0.01	13.93	0.75	0.86
7	A	1397	1336	16.32	1.56	0.74	0.85
8	A	1091	1043	0.02	2.78	0.33	0.49
9	A	892	852	0.00	0.59	0.75	0.86
10	A	794	759	1.65	14.08	0.12	0.21
11	A	380	363	1.25	0.47	0.58	0.74
12	A	41	40	0.00	0.05	0.75	0.86
13	B	3170	3030	10.93	53.42	0.75	0.86
14	B	3120	2982	17.79	96.74	0.75	0.86
15	B	3056	2921	1.32	0.94	0.75	0.86
16	B	1505	1438	18.94	0.01	0.75	0.86
17	B	1476	1411	0.46	1.16	0.75	0.86
18	B	1401	1339	60.69	0.78	0.75	0.86
19	B	1249	1194	66.23	2.16	0.75	0.86
20	B	1126	1076	2.10	0.09	0.75	0.86
21	B	896	856	8.01	1.86	0.75	0.86
22	B	535	511	15.06	2.01	0.75	0.86
23	B	491	469	0.44	0.64	0.75	0.86
24	B	141	135	0.01	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.184
O2	0.000	0.000	1.396
C3	0.000	1.283	-0.612
C4	0.000	-1.283	-0.612
H5	-0.000	2.135	0.059
H6	0.000	-2.135	0.059
H7	0.876	1.323	-1.259
H8	-0.875	1.323	-1.260
H9	-0.876	-1.323	-1.259
H10	0.875	-1.323	-1.260

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2118	1.5101	1.5101	2.1385	2.1385	2.1447	2.1451	2.1447	2.1451
O2	1.2118		2.3829	2.3829	2.5189	2.5189	3.0926	3.0936	3.0926	3.0936
C3	1.5101	2.3829		2.5665	1.0842	3.4834	1.0896	1.0895	2.8248	2.8245
C4	1.5101	2.3829	2.5665		3.4834	1.0842	2.8248	2.8245	1.0896	1.0895
H5	2.1385	2.5189	1.0842	3.4834		4.2697	1.7784	1.7787	3.8028	3.8030
H6	2.1385	2.5189	3.4834	1.0842	4.2697		3.8028	3.8030	1.7784	1.7787
H7	2.1447	3.0926	1.0896	2.8248	1.7784	3.8028		1.7512	3.1742	2.6462
H8	2.1451	3.0936	1.0895	2.8245	1.7787	3.8030	1.7512		2.6462	3.1722
H9	2.1447	3.0926	2.8248	1.0896	3.8028	1.7784	3.1742	2.6462		1.7512
H10	2.1451	3.0936	2.8245	1.0895	3.8030	1.7787	2.6462	3.1722	1.7512

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.951	C1	C3	H7	110.115
C1	C3	H8	110.155	C1	C4	H6	109.951
C1	C4	H9	110.115	C1	C4	H10	110.155
O2	C1	C3	121.814	O2	C1	C4	121.814
C3	C1	C4	116.373	H5	C3	H7	109.795
H5	C3	H8	109.827	H6	C4	H9	109.795
H6	C4	H10	109.827	H7	C3	H8	106.952
H9	C4	H10	106.952

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B2PLYP=FULL/cc-pVTZ

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)