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	hartrees
Energy at 0K	-192.968443
Energy at 298.15K	-192.974338
HF Energy	-192.968443
Nuclear repulsion energy	119.457286

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	3185	3064	5.36	64.01	0.58	0.74
2	A	3122	3004	0.19	12.76	0.73	0.84
3	A	3054	2939	6.23	326.95	0.00	0.00
4	A	1812	1744	197.45	13.17	0.57	0.73
5	A	1438	1384	26.97	11.41	0.61	0.75
6	A	1431	1377	2.17	8.92	0.74	0.85
7	A	1357	1306	19.21	1.39	0.61	0.76
8	A	1068	1028	0.03	1.78	0.12	0.21
9	A	860	827	0.01	0.38	0.34	0.51
10	A	811	780	1.23	14.99	0.10	0.18
11	A	381	366	1.91	0.58	0.64	0.78
12	A	34	33	0.00	0.22	0.75	0.86
13	B	3184	3064	10.53	51.55	0.75	0.86
14	B	3129	3011	14.40	92.10	0.75	0.86
15	B	3048	2933	0.71	1.76	0.75	0.86
16	B	1458	1403	20.33	0.03	0.75	0.86
17	B	1426	1372	0.13	1.08	0.75	0.86
18	B	1376	1324	92.59	0.03	0.75	0.86
19	B	1242	1195	42.74	4.90	0.75	0.86
20	B	1097	1055	3.08	0.20	0.75	0.86
21	B	886	852	4.28	1.22	0.75	0.86
22	B	533	513	15.58	1.05	0.75	0.86
23	B	490	471	0.40	0.37	0.75	0.86
24	B	140	135	0.05	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.181
O2	0.000	0.000	1.395
C3	0.000	1.284	-0.610
C4	0.000	-1.284	-0.610
H5	0.064	2.142	0.065
H6	-0.064	-2.142	0.065
H7	0.840	1.298	-1.320
H8	-0.921	1.352	-1.209
H9	-0.840	-1.298	-1.320
H10	0.921	-1.352	-1.209

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2137	1.5086	1.5086	2.1466	2.1466	2.1549	2.1468	2.1549	2.1468
O2	1.2137		2.3813	2.3813	2.5224	2.5224	3.1242	3.0752	3.1242	3.0752
C3	1.5086	2.3813		2.5685	1.0941	3.4933	1.0997	1.1002	2.8065	2.8560
C4	1.5086	2.3813	2.5685		3.4933	1.0941	2.8065	2.8560	1.0997	1.1002
H5	2.1466	2.5224	1.0941	3.4933		4.2868	1.7982	1.7940	3.8174	3.8170
H6	2.1466	2.5224	3.4933	1.0941	4.2868		3.8174	3.8170	1.7982	1.7940
H7	2.1549	3.1242	1.0997	2.8065	1.7982	3.8174		1.7652	3.0923	2.6536
H8	2.1468	3.0752	1.1002	2.8560	1.7940	3.8170	1.7652		2.6536	3.2717
H9	2.1549	3.1242	2.8065	1.0997	3.8174	1.7982	3.0923	2.6536		1.7652
H10	2.1468	3.0752	2.8560	1.1002	3.8170	1.7940	2.6536	3.2717	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.101	C1	C3	H7	110.432
C1	C3	H8	109.759	C1	C4	H6	110.101
C1	C4	H9	110.432	C1	C4	H10	109.759
O2	C1	C3	121.652	O2	C1	C4	121.652
C3	C1	C4	116.697	H5	C3	H7	110.097
H5	C3	H8	109.679	H6	C4	H9	110.097
H6	C4	H10	109.679	H7	C3	H8	106.713
H9	C4	H10	106.713

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: HSEh1PBE/aug-cc-pVDZ

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	0.149
2	O	-0.563
3	C	0.454
4	C	0.454
5	H	-0.179
6	H	-0.179
7	H	-0.041
8	H	-0.027
9	H	-0.041
10	H	-0.027

	x	y	z
x	5.053	-0.012	0.000
y	-0.012	6.860	0.000
z	0.000	0.000	6.984

<r²>	81.813
(<r²>)^1/2	9.045

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)