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	hartrees
Energy at 0K	-193.136515
Energy at 298.15K	-193.142474
HF Energy	-193.136515
Nuclear repulsion energy	119.572683

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	3170	3170	11.77	73.50	0.63	0.77
2	A	3114	3114	1.01	18.69	0.69	0.81
3	A	3054	3054	7.14	227.05	0.01	0.02
4	A	1853	1853	187.90	7.67	0.69	0.82
5	A	1492	1492	28.57	21.26	0.69	0.82
6	A	1484	1484	3.79	20.90	0.75	0.86
7	A	1406	1406	18.82	1.96	0.48	0.65
8	A	1094	1094	0.00	3.44	0.48	0.65
9	A	894	894	0.12	1.86	0.69	0.81
10	A	797	797	1.16	11.96	0.16	0.27
11	A	383	383	1.15	0.44	0.43	0.60
12	A	63	63	0.02	0.16	0.74	0.85
13	B	3168	3168	13.47	57.71	0.75	0.86
14	B	3120	3120	27.04	99.62	0.75	0.86
15	B	3048	3048	3.18	0.55	0.75	0.86
16	B	1509	1509	25.74	0.62	0.75	0.86
17	B	1484	1484	1.10	1.86	0.75	0.86
18	B	1413	1413	82.13	2.25	0.75	0.86
19	B	1250	1250	69.08	1.34	0.75	0.86
20	B	1133	1133	4.47	0.10	0.75	0.86
21	B	901	901	6.24	2.72	0.75	0.86
22	B	541	541	15.17	2.17	0.75	0.86
23	B	493	493	0.38	1.04	0.75	0.86
24	B	134	134	0.05	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.188
O2	0.000	0.000	1.393
C3	0.000	1.285	-0.613
C4	0.000	-1.285	-0.613
H5	0.132	2.138	0.052
H6	-0.132	-2.138	0.052
H7	0.790	1.278	-1.369
H8	-0.950	1.390	-1.146
H9	-0.790	-1.278	-1.369
H10	0.950	-1.390	-1.146

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2049	1.5145	1.5145	2.1462	2.1462	2.1641	2.1485	2.1641	2.1485
O2	1.2049		2.3823	2.3823	2.5269	2.5269	3.1446	3.0468	3.1446	3.0468
C3	1.5145	2.3823		2.5707	1.0892	3.4896	1.0939	1.0949	2.7869	2.8889
C4	1.5145	2.3823	2.5707		3.4896	1.0892	2.7869	2.8889	1.0939	1.0949
H5	2.1462	2.5269	1.0892	3.4896		4.2837	1.7871	1.7794	3.8128	3.8147
H6	2.1462	2.5269	3.4896	1.0892	4.2837		3.8128	3.8147	1.7871	1.7794
H7	2.1641	3.1446	1.0939	2.7869	1.7871	3.8128		1.7583	3.0047	2.6821
H8	2.1485	3.0468	1.0949	2.8889	1.7794	3.8147	1.7583		2.6821	3.3679
H9	2.1641	3.1446	2.7869	1.0939	3.8128	1.7871	3.0047	2.6821		1.7583
H10	2.1485	3.0468	2.8889	1.0949	3.8147	1.7794	2.6821	3.3679	1.7583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.960	C1	C3	H7	111.101
C1	C3	H8	109.807	C1	C4	H6	109.960
C1	C4	H9	111.101	C1	C4	H10	109.807
O2	C1	C3	121.929	O2	C1	C4	121.929
C3	C1	C4	116.142	H5	C3	H7	109.893
H5	C3	H8	109.122	H6	C4	H9	109.893
H6	C4	H10	109.122	H7	C3	H8	106.891
H9	C4	H10	106.891

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: wB97X-D/6-311G*

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	0.315
2	O	-0.296
3	C	-0.731
4	C	-0.731
5	H	0.250
6	H	0.250
7	H	0.232
8	H	0.239
9	H	0.232
10	H	0.239

	x	y	z
x	4.258	-0.017	0.000
y	-0.017	5.718	0.000
z	0.000	0.000	5.964

<r²>	81.727
(<r²>)^1/2	9.040

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: wB97X-D/6-311G*

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)