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	hartrees
Energy at 0K	-193.160930
Energy at 298.15K	-193.166725
HF Energy	-193.160930
Nuclear repulsion energy	118.548702

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	3067	3067	8.17	75.02	0.53	0.69
2	A	3002	3002	0.00	13.47	0.75	0.86
3	A	2962	2962	8.34	297.06	0.01	0.01
4	A	1703	1703	163.42	8.47	0.62	0.76
5	A	1436	1436	29.24	15.88	0.65	0.79
6	A	1430	1430	0.00	15.27	0.75	0.86
7	A	1348	1348	20.16	2.74	0.59	0.74
8	A	1054	1054	0.03	2.78	0.34	0.50
9	A	861	861	0.00	0.89	0.75	0.86
10	A	748	748	2.74	14.75	0.12	0.22
11	A	372	372	1.46	0.72	0.52	0.68
12	A	38	38	0.00	0.14	0.75	0.86
13	B	3066	3066	14.37	59.15	0.75	0.86
14	B	3009	3009	20.33	101.54	0.75	0.86
15	B	2954	2954	1.58	3.25	0.75	0.86
16	B	1452	1452	17.74	0.00	0.75	0.86
17	B	1426	1426	0.46	1.99	0.75	0.86
18	B	1344	1344	43.48	1.80	0.75	0.86
19	B	1188	1188	83.03	2.17	0.75	0.86
20	B	1084	1084	1.87	0.07	0.75	0.86
21	B	852	852	15.13	2.52	0.75	0.86
22	B	519	519	11.86	2.07	0.75	0.86
23	B	476	476	0.23	0.61	0.75	0.86
24	B	129	129	0.00	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	1.407
C3	0.000	1.299	-0.617
C4	0.000	-1.299	-0.617
H5	0.001	2.157	0.060
H6	-0.001	-2.157	0.060
H7	0.881	1.343	-1.273
H8	-0.882	1.344	-1.271
H9	-0.881	-1.343	-1.273
H10	0.882	-1.344	-1.271

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2214	1.5263	1.5263	2.1609	2.1609	2.1692	2.1691	2.1692	2.1691
O2	1.2214		2.4044	2.4044	2.5434	2.5434	3.1240	3.1231	3.1240	3.1231
C3	1.5263	2.4044		2.5971	1.0931	3.5214	1.0991	1.0991	2.8608	2.8617
C4	1.5263	2.4044	2.5971		3.5214	1.0931	2.8608	2.8617	1.0991	1.0991
H5	2.1609	2.5434	1.0931	3.5214		4.3146	1.7921	1.7921	3.8478	3.8478
H6	2.1609	2.5434	3.5214	1.0931	4.3146		3.8478	3.8478	1.7921	1.7921
H7	2.1692	3.1240	1.0991	2.8608	1.7921	3.8478		1.7631	3.2123	2.6871
H8	2.1691	3.1231	1.0991	2.8617	1.7921	3.8478	1.7631		2.6871	3.2155
H9	2.1692	3.1240	2.8608	1.0991	3.8478	1.7921	3.2123	2.6871		1.7631
H10	2.1691	3.1231	2.8617	1.0991	3.8478	1.7921	2.6871	3.2155	1.7631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.069	C1	C3	H7	110.369
C1	C3	H8	110.358	C1	C4	H6	110.069
C1	C4	H9	110.369	C1	C4	H10	110.358
O2	C1	C3	121.705	O2	C1	C4	121.705
C3	C1	C4	116.590	H5	C3	H7	109.667
H5	C3	H8	109.661	H6	C4	H9	109.667
H6	C4	H10	109.661	H7	C3	H8	106.656
H9	C4	H10	106.656

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: BLYP/Def2TZVPP

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	0.157
2	O	-0.252
3	C	-0.220
4	C	-0.220
5	H	0.097
6	H	0.097
7	H	0.085
8	H	0.085
9	H	0.085
10	H	0.085

	x	y	z
x	4.972	-0.000	0.000
y	-0.000	6.903	0.000
z	0.000	0.000	6.920

<r²>	83.215
(<r²>)^1/2	9.122

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: BLYP/Def2TZVPP

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)