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	hartrees
Energy at 0K	-193.164212
Energy at 298.15K	-193.170119
HF Energy	-193.164212
Nuclear repulsion energy	119.031263

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	3166	3041	8.60	71.06	0.58	0.74
2	A	3101	2979	0.00	10.59	0.75	0.86
3	A	3047	2928	6.87	208.36	0.01	0.02
4	A	1822	1750	152.80	6.42	0.47	0.64
5	A	1482	1424	21.41	30.50	0.73	0.84
6	A	1480	1422	0.00	30.98	0.75	0.86
7	A	1395	1341	14.95	3.63	0.62	0.77
8	A	1087	1044	0.02	4.21	0.58	0.73
9	A	887	852	0.00	3.40	0.75	0.86
10	A	785	754	0.92	11.65	0.17	0.29
11	A	377	362	1.31	0.40	0.49	0.66
12	A	53	51	0.00	0.06	0.75	0.86
13	B	3165	3041	11.05	56.67	0.75	0.86
14	B	3108	2986	22.11	104.89	0.75	0.86
15	B	3040	2921	1.42	0.85	0.75	0.86
16	B	1502	1443	18.39	0.37	0.75	0.86
17	B	1473	1416	0.26	1.55	0.75	0.86
18	B	1399	1344	56.74	5.52	0.75	0.86
19	B	1238	1190	76.24	0.52	0.75	0.86
20	B	1121	1077	4.07	0.02	0.75	0.86
21	B	888	854	6.47	3.51	0.75	0.86
22	B	531	510	14.84	1.76	0.75	0.86
23	B	486	467	0.34	1.13	0.75	0.86
24	B	138	133	0.10	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	1.400
C3	0.000	1.293	-0.614
C4	0.000	-1.293	-0.614
H5	-0.001	2.146	0.064
H6	0.001	-2.146	0.064
H7	0.880	1.340	-1.266
H8	-0.880	1.340	-1.267
H9	-0.880	-1.340	-1.266
H10	0.880	-1.340	-1.267

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2158	1.5197	1.5197	2.1498	2.1498	2.1623	2.1623	2.1623	2.1623
O2	1.2158		2.3939	2.3939	2.5284	2.5284	3.1114	3.1119	3.1114	3.1119
C3	1.5197	2.3939		2.5852	1.0906	3.5053	1.0962	1.0962	2.8517	2.8510
C4	1.5197	2.3939	2.5852		3.5053	1.0906	2.8517	2.8510	1.0962	1.0962
H5	2.1498	2.5284	1.0906	3.5053		4.2927	1.7875	1.7875	3.8340	3.8340
H6	2.1498	2.5284	3.5053	1.0906	4.2927		3.8340	3.8340	1.7875	1.7875
H7	2.1623	3.1114	1.0962	2.8517	1.7875	3.8340		1.7601	3.2074	2.6800
H8	2.1623	3.1119	1.0962	2.8510	1.7875	3.8340	1.7601		2.6800	3.2052
H9	2.1623	3.1114	2.8517	1.0962	3.8340	1.7875	3.2074	2.6800		1.7601
H10	2.1623	3.1119	2.8510	1.0962	3.8340	1.7875	2.6800	3.2052	1.7601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.796	C1	C3	H7	110.458
C1	C3	H8	110.459	C1	C4	H6	109.796
C1	C4	H9	110.458	C1	C4	H10	110.459
O2	C1	C3	121.726	O2	C1	C4	121.726
C3	C1	C4	116.549	H5	C3	H7	109.645
H5	C3	H8	109.643	H6	C4	H9	109.645
H6	C4	H10	109.643	H7	C3	H8	106.791
H9	C4	H10	106.791

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B3LYPultrafine/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	0.421
2	O	-0.428
3	C	-0.387
4	C	-0.387
5	H	0.139
6	H	0.139
7	H	0.126
8	H	0.126
9	H	0.126
10	H	0.126

<r²>	82.109
(<r²>)^1/2	9.061

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)