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	hartrees
Energy at 0K	-193.108739
Energy at 298.15K	-193.114683
HF Energy	-193.108739
Nuclear repulsion energy	119.653317

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	3191	3191	6.63	68.63	0.62	0.76
2	A	3135	3135	0.69	16.19	0.67	0.80
3	A	3077	3077	4.27	218.89	0.01	0.02
4	A	1875	1875	192.50	8.99	0.70	0.82
5	A	1492	1492	27.79	20.19	0.69	0.82
6	A	1484	1484	3.47	19.38	0.75	0.86
7	A	1402	1402	18.11	2.01	0.35	0.52
8	A	1093	1093	0.01	3.44	0.50	0.67
9	A	893	893	0.10	1.83	0.68	0.81
10	A	802	802	1.00	12.80	0.16	0.28
11	A	380	380	1.08	0.48	0.43	0.60
12	A	54	54	0.02	0.14	0.75	0.85
13	B	3190	3190	8.97	53.64	0.75	0.86
14	B	3141	3141	17.31	92.48	0.75	0.86
15	B	3072	3072	1.40	0.53	0.75	0.86
16	B	1509	1509	25.52	0.53	0.75	0.86
17	B	1484	1484	0.73	1.59	0.75	0.86
18	B	1410	1410	83.79	1.67	0.75	0.86
19	B	1251	1251	66.27	1.35	0.75	0.86
20	B	1131	1131	4.00	0.06	0.75	0.86
21	B	901	901	4.42	2.86	0.75	0.86
22	B	541	541	16.30	2.23	0.75	0.86
23	B	491	491	0.47	1.04	0.75	0.86
24	B	137	137	0.04	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.189
O2	0.000	0.000	1.392
C3	0.000	1.286	-0.612
C4	0.000	-1.286	-0.612
H5	0.123	2.136	0.055
H6	-0.123	-2.136	0.055
H7	0.797	1.279	-1.360
H8	-0.946	1.384	-1.153
H9	-0.797	-1.279	-1.360
H10	0.946	-1.384	-1.153

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2030	1.5149	1.5149	2.1435	2.1435	2.1611	2.1470	2.1611	2.1470
O2	1.2030		2.3811	2.3811	2.5223	2.5223	3.1375	3.0471	3.1375	3.0471
C3	1.5149	2.3811		2.5715	1.0880	3.4883	1.0927	1.0936	2.7882	2.8834
C4	1.5149	2.3811	2.5715		3.4883	1.0880	2.7882	2.8834	1.0927	1.0936
H5	2.1435	2.5223	1.0880	3.4883		4.2787	1.7866	1.7794	3.8096	3.8115
H6	2.1435	2.5223	3.4883	1.0880	4.2787		3.8096	3.8115	1.7866	1.7794
H7	2.1611	3.1375	1.0927	2.7882	1.7866	3.8096		1.7579	3.0146	2.6757
H8	2.1470	3.0471	1.0936	2.8834	1.7794	3.8115	1.7579		2.6757	3.3525
H9	2.1611	3.1375	2.7882	1.0927	3.8096	1.7866	3.0146	2.6757		1.7579
H10	2.1470	3.0471	2.8834	1.0936	3.8115	1.7794	2.6757	3.3525	1.7579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.783	C1	C3	H7	110.913
C1	C3	H8	109.734	C1	C4	H6	109.783
C1	C4	H9	110.913	C1	C4	H10	109.734
O2	C1	C3	121.926	O2	C1	C4	121.926
C3	C1	C4	116.147	H5	C3	H7	110.023
H5	C3	H8	109.300	H6	C4	H9	110.023
H6	C4	H10	109.300	H7	C3	H8	107.036
H9	C4	H10	107.036

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: M06-2X/6-311G*

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	0.338
2	O	-0.314
3	C	-0.758
4	C	-0.758
5	H	0.257
6	H	0.257
7	H	0.241
8	H	0.248
9	H	0.241
10	H	0.248

	x	y	z
x	4.206	-0.015	0.000
y	-0.015	5.685	0.000
z	0.000	0.000	5.915

<r²>	81.765
(<r²>)^1/2	9.042

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: M06-2X/6-311G*

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)