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	hartrees
Energy at 0K	-193.151346
Energy at 298.15K	-193.157111
HF Energy	-193.151346
Nuclear repulsion energy	118.555071

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	3059	3042	7.74	69.06	0.53	0.70
2	A	2994	2977	0.00	13.77	0.75	0.86
3	A	2954	2938	8.48	306.59	0.00	0.01
4	A	1703	1694	178.04	12.70	0.63	0.78
5	A	1438	1430	32.43	12.69	0.61	0.75
6	A	1431	1423	0.00	9.07	0.75	0.86
7	A	1348	1341	20.61	1.94	0.63	0.77
8	A	1053	1047	0.02	1.77	0.18	0.31
9	A	859	854	0.00	0.08	0.75	0.86
10	A	747	743	3.05	16.83	0.12	0.21
11	A	372	370	1.65	0.85	0.62	0.77
12	A	23	23	0.00	0.32	0.75	0.86
13	B	3058	3041	13.49	57.09	0.75	0.86
14	B	3001	2985	18.96	99.02	0.75	0.86
15	B	2947	2930	1.50	4.87	0.75	0.86
16	B	1453	1445	18.49	0.03	0.75	0.86
17	B	1427	1419	0.48	1.33	0.75	0.86
18	B	1343	1336	41.55	0.37	0.75	0.86
19	B	1185	1178	83.06	6.64	0.75	0.86
20	B	1083	1077	1.86	0.09	0.75	0.86
21	B	851	846	14.61	2.22	0.75	0.86
22	B	519	516	11.44	1.38	0.75	0.86
23	B	476	473	0.35	0.22	0.75	0.86
24	B	125	124	0.04	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.186
O2	0.000	0.000	1.407
C3	0.000	1.298	-0.617
C4	0.000	-1.298	-0.617
H5	0.001	2.159	0.057
H6	-0.001	-2.159	0.057
H7	0.881	1.342	-1.273
H8	-0.882	1.343	-1.271
H9	-0.881	-1.342	-1.273
H10	0.882	-1.343	-1.271

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2211	1.5265	1.5265	2.1624	2.1624	2.1687	2.1687	2.1687	2.1687
O2	1.2211		2.4045	2.4045	2.5459	2.5459	3.1236	3.1229	3.1236	3.1229
C3	1.5265	2.4045		2.5967	1.0928	3.5220	1.0989	1.0989	2.8593	2.8604
C4	1.5265	2.4045	2.5967		3.5220	1.0928	2.8593	2.8604	1.0989	1.0989
H5	2.1624	2.5459	1.0928	3.5220		4.3172	1.7913	1.7914	3.8469	3.8471
H6	2.1624	2.5459	3.5220	1.0928	4.3172		3.8469	3.8471	1.7913	1.7914
H7	2.1687	3.1236	1.0989	2.8593	1.7913	3.8469		1.7625	3.2098	2.6847
H8	2.1687	3.1229	1.0989	2.8604	1.7914	3.8471	1.7625		2.6847	3.2133
H9	2.1687	3.1236	2.8593	1.0989	3.8469	1.7913	3.2098	2.6847		1.7625
H10	2.1687	3.1229	2.8604	1.0989	3.8471	1.7914	2.6847	3.2133	1.7625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.194	C1	C3	H7	110.333
C1	C3	H8	110.337	C1	C4	H6	110.194
C1	C4	H9	110.333	C1	C4	H10	110.337
O2	C1	C3	121.727	O2	C1	C4	121.727
C3	C1	C4	116.545	H5	C3	H7	109.633
H5	C3	H8	109.641	H6	C4	H9	109.633
H6	C4	H10	109.641	H7	C3	H8	106.637
H9	C4	H10	106.637

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: BLYP/6-311+G(3df,2p)

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	0.309
2	O	-0.620
3	C	-0.337
4	C	-0.337
5	H	0.159
6	H	0.159
7	H	0.167
8	H	0.167
9	H	0.167
10	H	0.167

	x	y	z
x	5.171	-0.000	0.000
y	-0.000	7.318	0.000
z	0.000	0.000	7.293

<r²>	83.296
(<r²>)^1/2	9.127

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: BLYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)