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	hartrees
Energy at 0K	-36.480742
Energy at 298.15K	-36.486653
HF Energy	-36.480742
Nuclear repulsion energy	65.794056

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	3170	3070	23.05	77.48	0.61	0.76
2	A	3110	3012	0.00	8.92	0.75	0.86
3	A	3043	2946	15.85	297.14	0.01	0.02
4	A	1678	1625	127.96	6.13	0.38	0.55
5	A	1481	1434	0.01	29.53	0.75	0.86
6	A	1479	1432	44.39	27.61	0.70	0.83
7	A	1414	1369	27.12	5.81	0.50	0.67
8	A	1088	1053	0.06	9.55	0.73	0.84
9	A	914	885	0.00	9.62	0.75	0.86
10	A	789	764	0.15	16.92	0.16	0.27
11	A	369	357	1.80	0.84	0.67	0.80
12	A	58	57	0.00	0.32	0.75	0.86
13	B	3167	3066	29.28	56.58	0.75	0.86
14	B	3118	3019	66.95	110.93	0.75	0.86
15	B	3038	2942	5.99	0.10	0.75	0.86
16	B	1498	1451	38.29	0.67	0.75	0.86
17	B	1473	1426	1.44	2.05	0.75	0.86
18	B	1411	1367	65.58	2.99	0.75	0.86
19	B	1263	1223	81.26	0.34	0.75	0.86
20	B	1125	1090	6.80	0.24	0.75	0.86
21	B	915	886	2.16	5.97	0.75	0.86
22	B	516	500	13.84	3.45	0.75	0.86
23	B	487	471	0.02	0.68	0.75	0.86
24	B	138	134	0.01	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.177
O2	0.000	0.000	1.436
C3	0.000	1.312	-0.628
C4	0.000	-1.312	-0.628
H5	0.001	2.172	0.057
H6	-0.001	-2.172	0.057
H7	0.888	1.359	-1.283
H8	-0.889	1.360	-1.282
H9	-0.888	-1.359	-1.283
H10	0.889	-1.360	-1.282

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2594	1.5385	1.5385	2.1755	2.1755	2.1835	2.1834	2.1835	2.1834
O2	1.2594		2.4451	2.4451	2.5731	2.5731	3.1672	3.1666	3.1672	3.1666
C3	1.5385	2.4451		2.6232	1.0995	3.5504	1.1053	1.1053	2.8898	2.8906
C4	1.5385	2.4451	2.6232		3.5504	1.0995	2.8898	2.8906	1.1053	1.1053
H5	2.1755	2.5731	1.0995	3.5504		4.3444	1.8015	1.8014	3.8802	3.8802
H6	2.1755	2.5731	3.5504	1.0995	4.3444		3.8802	3.8802	1.8015	1.8014
H7	2.1835	3.1672	1.1053	2.8898	1.8015	3.8802		1.7778	3.2470	2.7186
H8	2.1834	3.1666	1.1053	2.8906	1.8014	3.8802	1.7778		2.7186	3.2496
H9	2.1835	3.1672	2.8898	1.1053	3.8802	1.8015	3.2470	2.7186		1.7778
H10	2.1834	3.1666	2.8906	1.1053	3.8802	1.8014	2.7186	3.2496	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.997	C1	C3	H7	110.281
C1	C3	H8	110.277	C1	C4	H6	109.997
C1	C4	H9	110.281	C1	C4	H10	110.277
O2	C1	C3	121.512	O2	C1	C4	121.512
C3	C1	C4	116.976	H5	C3	H7	109.582
H5	C3	H8	109.580	H6	C4	H9	109.582
H6	C4	H10	109.580	H7	C3	H8	107.074
H9	C4	H10	107.074

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B3LYP/CEP-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	-0.184
2	O	-0.085
3	C	-0.348
4	C	-0.348
5	H	0.195
6	H	0.195
7	H	0.144
8	H	0.144
9	H	0.144
10	H	0.144

	x	y	z
x	3.824	-0.000	0.000
y	-0.000	5.177	0.000
z	0.000	0.000	6.048

<r²>	71.979
(<r²>)^1/2	8.484

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)