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	hartrees
Energy at 0K	-193.156755
Energy at 298.15K	-193.162502
HF Energy	-193.156755
Nuclear repulsion energy	118.538020

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	3062	3051	7.50	69.97	0.51	0.68
2	A	2997	2987	0.00	14.35	0.75	0.86
3	A	2959	2949	8.87	338.43	0.00	0.01
4	A	1694	1688	176.53	13.40	0.59	0.75
5	A	1435	1430	32.14	12.79	0.59	0.74
6	A	1429	1425	0.00	9.09	0.75	0.86
7	A	1347	1343	20.53	2.18	0.53	0.69
8	A	1054	1051	0.03	1.70	0.13	0.23
9	A	862	859	0.00	0.10	0.75	0.86
10	A	748	745	2.94	17.05	0.11	0.21
11	A	372	371	1.60	0.88	0.58	0.74
12	A	11	11	0.00	0.29	0.75	0.86
13	B	3061	3050	13.38	58.15	0.75	0.86
14	B	3004	2994	18.93	101.68	0.75	0.86
15	B	2951	2941	1.50	4.90	0.75	0.86
16	B	1452	1447	17.53	0.06	0.75	0.86
17	B	1425	1420	0.41	1.31	0.75	0.86
18	B	1343	1338	41.69	0.34	0.75	0.86
19	B	1186	1182	79.94	7.40	0.75	0.86
20	B	1085	1081	1.84	0.14	0.75	0.86
21	B	854	851	14.94	2.12	0.75	0.86
22	B	518	516	11.59	1.22	0.75	0.86
23	B	476	474	0.36	0.28	0.75	0.86
24	B	125	124	0.04	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	1.408
C3	0.000	1.298	-0.617
C4	0.000	-1.298	-0.617
H5	0.000	2.158	0.058
H6	-0.000	-2.158	0.058
H7	0.881	1.342	-1.272
H8	-0.881	1.342	-1.272
H9	-0.881	-1.342	-1.272
H10	0.881	-1.342	-1.272

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2229	1.5258	1.5258	2.1615	2.1615	2.1677	2.1677	2.1677	2.1677
O2	1.2229		2.4051	2.4051	2.5452	2.5452	3.1236	3.1236	3.1236	3.1236
C3	1.5258	2.4051		2.5964	1.0928	3.5212	1.0988	1.0988	2.8593	2.8594
C4	1.5258	2.4051	2.5964		3.5212	1.0928	2.8593	2.8594	1.0988	1.0988
H5	2.1615	2.5452	1.0928	3.5212		4.3155	1.7917	1.7917	3.8461	3.8461
H6	2.1615	2.5452	3.5212	1.0928	4.3155		3.8461	3.8461	1.7917	1.7917
H7	2.1677	3.1236	1.0988	2.8593	1.7917	3.8461		1.7626	3.2109	2.6839
H8	2.1677	3.1236	1.0988	2.8594	1.7917	3.8461	1.7626		2.6839	3.2109
H9	2.1677	3.1236	2.8593	1.0988	3.8461	1.7917	3.2109	2.6839		1.7626
H10	2.1677	3.1236	2.8594	1.0988	3.8461	1.7917	2.6839	3.2109	1.7626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.167	C1	C3	H7	110.301
C1	C3	H8	110.306	C1	C4	H6	110.167
C1	C4	H9	110.301	C1	C4	H10	110.306
O2	C1	C3	121.697	O2	C1	C4	121.697
C3	C1	C4	116.606	H5	C3	H7	109.673
H5	C3	H8	109.678	H6	C4	H9	109.673
H6	C4	H10	109.678	H7	C3	H8	106.652
H9	C4	H10	106.652

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: BLYP/aug-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	0.595
2	O	-0.620
3	C	-0.533
4	C	-0.533
5	H	0.156
6	H	0.156
7	H	0.195
8	H	0.195
9	H	0.195
10	H	0.195

<r²>	83.297
(<r²>)^1/2	9.127

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)