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	hartrees
Energy at 0K	-190.481171
Energy at 298.15K	-190.486993
HF Energy	-190.481171
Nuclear repulsion energy	116.919071

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	3548	3130	0.33	31.93	0.74	0.85
2	A	3519	3104	0.00	5.26	0.75	0.86
3	A	3354	2958	0.17	82.05	0.00	0.01
4	A	1910	1684	30.50	2.29	0.18	0.31
5	A	1672	1475	13.97	31.86	0.74	0.85
6	A	1669	1472	0.00	27.63	0.75	0.86
7	A	1549	1366	5.60	4.56	0.54	0.70
8	A	1158	1022	4.26	7.11	0.73	0.84
9	A	994	877	0.00	1.80	0.75	0.86
10	A	831	733	0.19	8.50	0.20	0.34
11	A	370	327	0.59	0.30	0.63	0.77
12	A	104	92	0.00	0.05	0.75	0.86
13	B	3546	3128	0.09	24.36	0.75	0.86
14	B	3521	3106	0.06	50.84	0.75	0.86
15	B	3351	2956	1.86	0.09	0.75	0.86
16	B	1677	1480	12.64	1.10	0.75	0.86
17	B	1671	1474	0.09	0.17	0.75	0.86
18	B	1542	1360	16.11	6.00	0.75	0.86
19	B	1306	1152	86.43	0.08	0.75	0.86
20	B	1180	1041	8.64	0.29	0.75	0.86
21	B	993	876	0.97	2.90	0.75	0.86
22	B	511	450	7.35	1.80	0.75	0.86
23	B	485	428	0.04	0.97	0.75	0.86
24	B	151	134	0.03	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.202
O2	0.000	0.000	1.448
C3	0.000	1.304	-0.641
C4	0.000	-1.304	-0.641
H5	-0.000	2.182	0.015
H6	0.000	-2.182	0.015
H7	0.889	1.334	-1.286
H8	-0.889	1.334	-1.286
H9	-0.889	-1.334	-1.286
H10	0.889	-1.334	-1.286

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2460	1.5524	1.5524	2.1905	2.1905	2.1872	2.1872	2.1872	2.1872
O2	1.2460		2.4624	2.4624	2.6109	2.6109	3.1694	3.1695	3.1694	3.1695
C3	1.5524	2.4624		2.6072	1.0966	3.5472	1.0987	1.0987	2.8569	2.8568
C4	1.5524	2.4624	2.6072		3.5472	1.0966	2.8569	2.8568	1.0987	1.0987
H5	2.1905	2.6109	1.0966	3.5472		4.3649	1.7897	1.7898	3.8531	3.8531
H6	2.1905	2.6109	3.5472	1.0966	4.3649		3.8531	3.8531	1.7897	1.7898
H7	2.1872	3.1694	1.0987	2.8569	1.7897	3.8531		1.7772	3.2056	2.6675
H8	2.1872	3.1695	1.0987	2.8568	1.7898	3.8531	1.7772		2.6675	3.2050
H9	2.1872	3.1694	2.8569	1.0987	3.8531	1.7897	3.2056	2.6675		1.7772
H10	2.1872	3.1695	2.8568	1.0987	3.8531	1.7898	2.6675	3.2050	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.376	C1	C3	H7	110.002
C1	C3	H8	110.001	C1	C4	H6	110.376
C1	C4	H9	110.002	C1	C4	H10	110.001
O2	C1	C3	122.892	O2	C1	C4	122.892
C3	C1	C4	114.217	H5	C3	H7	109.229
H5	C3	H8	109.228	H6	C4	H9	109.229
H6	C4	H10	109.228	H7	C3	H8	107.960
H9	C4	H10	107.960

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: PBE1PBE/STO-3G

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	0.161
2	O	-0.182
3	C	-0.259
4	C	-0.259
5	H	0.092
6	H	0.092
7	H	0.089
8	H	0.089
9	H	0.089
10	H	0.089

<r²>	83.300
(<r²>)^1/2	9.127

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: PBE1PBE/STO-3G

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)