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	hartrees
Energy at 0K	-193.129582
Energy at 298.15K	-193.135531
HF Energy	-193.129582
Nuclear repulsion energy	117.946061

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	3178	3055	14.02	59.31	0.61	0.76
2	A	3117	2996	2.29	22.98	0.63	0.77
3	A	3044	2926	8.36	255.00	0.01	0.02
4	A	1699	1633	135.95	4.69	0.44	0.61
5	A	1496	1438	8.76	22.99	0.72	0.84
6	A	1489	1431	36.13	22.83	0.73	0.84
7	A	1423	1368	33.99	2.47	0.71	0.83
8	A	1093	1051	0.06	8.90	0.71	0.83
9	A	915	880	0.20	5.89	0.72	0.84
10	A	792	761	0.30	14.66	0.15	0.26
11	A	378	363	1.77	0.47	0.67	0.81
12	A	84	81	0.07	0.44	0.71	0.83
13	B	3176	3053	17.96	48.78	0.75	0.86
14	B	3124	3002	35.46	77.26	0.75	0.86
15	B	3039	2921	2.21	0.82	0.75	0.86
16	B	1509	1451	37.18	0.93	0.75	0.86
17	B	1488	1430	4.01	3.29	0.75	0.86
18	B	1416	1362	74.65	2.54	0.75	0.86
19	B	1267	1218	89.53	0.16	0.75	0.86
20	B	1134	1090	7.99	0.17	0.75	0.86
21	B	924	889	3.27	4.67	0.75	0.86
22	B	523	503	13.32	2.97	0.75	0.86
23	B	489	470	0.70	1.07	0.75	0.86
24	B	119	115	0.11	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.175
O2	0.000	0.000	1.424
C3	0.000	1.298	-0.623
C4	0.000	-1.298	-0.623
H5	0.191	2.148	0.038
H6	-0.191	-2.148	0.038
H7	0.752	1.268	-1.421
H8	-0.979	1.435	-1.104
H9	-0.752	-1.268	-1.421
H10	0.979	-1.435	-1.104

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2491	1.5232	1.5232	2.1604	2.1604	2.1732	2.1572	2.1732	2.1572
O2	1.2491		2.4235	2.4235	2.5634	2.5634	3.2050	3.0675	3.2050	3.0675
C3	1.5232	2.4235		2.5952	1.0932	3.5131	1.0978	1.0996	2.7903	2.9421
C4	1.5232	2.4235	2.5952		3.5131	1.0932	2.7903	2.9421	1.0978	1.0996
H5	2.1604	2.5634	1.0932	3.5131		4.3121	1.7939	1.7837	3.8321	3.8414
H6	2.1604	2.5634	3.5131	1.0932	4.3121		3.8321	3.8414	1.7939	1.7837
H7	2.1732	3.2050	1.0978	2.7903	1.7939	3.8321		1.7681	2.9486	2.7306
H8	2.1572	3.0675	1.0996	2.9421	1.7837	3.8414	1.7681		2.7306	3.4739
H9	2.1732	3.2050	2.7903	1.0978	3.8321	1.7939	2.9486	2.7306		1.7681
H10	2.1572	3.0675	2.9421	1.0996	3.8414	1.7837	2.7306	3.4739	1.7681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.237	C1	C3	H7	110.984
C1	C3	H8	109.605	C1	C4	H6	110.237
C1	C4	H9	110.984	C1	C4	H10	109.605
O2	C1	C3	121.584	O2	C1	C4	121.584
C3	C1	C4	116.832	H5	C3	H7	109.920
H5	C3	H8	108.867	H6	C4	H9	109.920
H6	C4	H10	108.867	H7	C3	H8	107.153
H9	C4	H10	107.153

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B3LYP/LANL2DZ

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	0.261
2	O	-0.249
3	C	-0.686
4	C	-0.686
5	H	0.244
6	H	0.244
7	H	0.213
8	H	0.223
9	H	0.213
10	H	0.223

	x	y	z
x	3.893	-0.042	0.000
y	-0.042	5.113	0.000
z	0.000	0.000	5.917

<r²>	83.378
(<r²>)^1/2	9.131

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)