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	hartrees
Energy at 0K	-193.157036
Energy at 298.15K	-193.162787
HF Energy	-193.157036
Nuclear repulsion energy	118.533907

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	3061	3061	7.52	70.15	0.51	0.68
2	A	2997	2997	0.12	15.15	0.72	0.84
3	A	2959	2959	8.81	338.33	0.00	0.01
4	A	1694	1694	176.70	13.33	0.58	0.73
5	A	1435	1435	30.48	12.58	0.59	0.74
6	A	1430	1430	1.30	9.17	0.74	0.85
7	A	1347	1347	20.51	2.20	0.52	0.69
8	A	1054	1054	0.03	1.69	0.13	0.24
9	A	861	861	0.01	0.13	0.59	0.74
10	A	747	747	2.98	17.07	0.12	0.21
11	A	372	372	1.60	0.87	0.59	0.74
12	A	23	23	0.00	0.29	0.75	0.86
13	B	3060	3060	13.37	57.99	0.75	0.86
14	B	3004	3004	18.86	100.94	0.75	0.86
15	B	2951	2951	1.50	4.89	0.75	0.86
16	B	1452	1452	17.47	0.05	0.75	0.86
17	B	1425	1425	0.44	1.29	0.75	0.86
18	B	1343	1343	41.65	0.33	0.75	0.86
19	B	1186	1186	80.01	7.54	0.75	0.86
20	B	1085	1085	1.83	0.13	0.75	0.86
21	B	854	854	14.96	2.12	0.75	0.86
22	B	518	518	11.54	1.23	0.75	0.86
23	B	475	475	0.37	0.28	0.75	0.86
24	B	125	125	0.04	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.185
O2	0.000	0.000	1.408
C3	0.000	1.298	-0.617
C4	0.000	-1.298	-0.617
H5	0.040	2.157	0.057
H6	-0.040	-2.157	0.057
H7	0.856	1.325	-1.305
H8	-0.905	1.359	-1.237
H9	-0.856	-1.325	-1.305
H10	0.905	-1.359	-1.237

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2229	1.5260	1.5260	2.1617	2.1617	2.1701	2.1653	2.1701	2.1653
O2	1.2229		2.4053	2.4053	2.5459	2.5459	3.1384	3.1085	3.1384	3.1085
C3	1.5260	2.4053		2.5964	1.0928	3.5210	1.0986	1.0990	2.8441	2.8746
C4	1.5260	2.4053	2.5964		3.5210	1.0928	2.8441	2.8746	1.0986	1.0990
H5	2.1617	2.5459	1.0928	3.5210		4.3157	1.7928	1.7905	3.8454	3.8455
H6	2.1617	2.5459	3.5210	1.0928	4.3157		3.8454	3.8455	1.7928	1.7905
H7	2.1701	3.1384	1.0986	2.8441	1.7928	3.8454		1.7627	3.1552	2.6853
H8	2.1653	3.1085	1.0990	2.8746	1.7905	3.8455	1.7627		2.6853	3.2652
H9	2.1701	3.1384	2.8441	1.0986	3.8454	1.7928	3.1552	2.6853		1.7627
H10	2.1653	3.1085	2.8746	1.0990	3.8455	1.7905	2.6853	3.2652	1.7627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.170	C1	C3	H7	110.497
C1	C3	H8	110.091	C1	C4	H6	110.170
C1	C4	H9	110.497	C1	C4	H10	110.091
O2	C1	C3	121.708	O2	C1	C4	121.708
C3	C1	C4	116.585	H5	C3	H7	109.797
H5	C3	H8	109.555	H6	C4	H9	109.797
H6	C4	H10	109.555	H7	C3	H8	106.667
H9	C4	H10	106.667

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: BLYP/daug-cc-pVTZ

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	1.630
2	O	-1.219
3	C	-0.863
4	C	-0.863
5	H	0.383
6	H	0.383
7	H	0.125
8	H	0.150
9	H	0.125
10	H	0.150

	x	y	z
x	5.324	-0.009	0.000
y	-0.009	7.485	0.000
z	0.000	0.000	7.409

<r²>	83.302
(<r²>)^1/2	9.127

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: BLYP/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)