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	hartrees
Energy at 0K	-193.115150
Energy at 298.15K	-193.121085
HF Energy	-193.115150
Nuclear repulsion energy	119.692589

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	3186	3186	4.23	68.56	0.62	0.76
2	A	3131	3131	0.30	12.55	0.71	0.83
3	A	3070	3070	3.44	236.30	0.01	0.02
4	A	1872	1872	194.34	9.17	0.70	0.82
5	A	1476	1476	26.30	18.55	0.69	0.82
6	A	1470	1470	1.91	17.45	0.75	0.86
7	A	1386	1386	19.45	2.05	0.45	0.62
8	A	1086	1086	0.00	3.11	0.51	0.67
9	A	883	883	0.04	1.40	0.69	0.82
10	A	802	802	0.96	13.08	0.15	0.26
11	A	380	380	1.17	0.48	0.45	0.62
12	A	42	42	0.01	0.10	0.75	0.86
13	B	3185	3185	7.04	53.33	0.75	0.86
14	B	3137	3137	13.21	94.81	0.75	0.86
15	B	3065	3065	0.79	0.35	0.75	0.86
16	B	1493	1493	24.95	0.31	0.75	0.86
17	B	1466	1466	0.92	1.18	0.75	0.86
18	B	1398	1398	86.39	1.34	0.75	0.86
19	B	1247	1247	63.26	1.56	0.75	0.86
20	B	1123	1123	3.81	0.07	0.75	0.86
21	B	895	895	4.47	2.42	0.75	0.86
22	B	542	542	16.84	2.31	0.75	0.86
23	B	490	490	0.38	0.95	0.75	0.86
24	B	144	144	0.02	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	1.391
C3	0.000	1.286	-0.612
C4	0.000	-1.286	-0.612
H5	0.088	2.136	0.061
H6	-0.088	-2.136	0.061
H7	0.823	1.289	-1.331
H8	-0.929	1.363	-1.184
H9	-0.823	-1.289	-1.331
H10	0.929	-1.363	-1.184

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2033	1.5145	1.5145	2.1411	2.1411	2.1552	2.1454	2.1552	2.1454
O2	1.2033		2.3806	2.3806	2.5172	2.5172	3.1222	3.0579	3.1222	3.0579
C3	1.5145	2.3806		2.5719	1.0878	3.4884	1.0926	1.0933	2.7968	2.8651
C4	1.5145	2.3806	2.5719		3.4884	1.0878	2.7968	2.8651	1.0926	1.0933
H5	2.1411	2.5172	1.0878	3.4884		4.2748	1.7881	1.7831	3.8070	3.8081
H6	2.1411	2.5172	3.4884	1.0878	4.2748		3.8070	3.8081	1.7881	1.7831
H7	2.1552	3.1222	1.0926	2.7968	1.7881	3.8070		1.7594	3.0577	2.6583
H8	2.1454	3.0579	1.0933	2.8651	1.7831	3.8081	1.7594		2.6583	3.2996
H9	2.1552	3.1222	2.7968	1.0926	3.8070	1.7881	3.0577	2.6583		1.7594
H10	2.1454	3.0579	2.8651	1.0933	3.8081	1.7831	2.6583	3.2996	1.7594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.634	C1	C3	H7	110.466
C1	C3	H8	109.648	C1	C4	H6	109.634
C1	C4	H9	110.466	C1	C4	H10	109.648
O2	C1	C3	121.888	O2	C1	C4	121.888
C3	C1	C4	116.225	H5	C3	H7	110.183
H5	C3	H8	109.675	H6	C4	H9	110.183
H6	C4	H10	109.675	H7	C3	H8	107.200
H9	C4	H10	107.200

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: M06-2X/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	0.220
2	O	-0.314
3	C	-0.427
4	C	-0.427
5	H	0.165
6	H	0.165
7	H	0.151
8	H	0.157
9	H	0.151
10	H	0.157

	x	y	z
x	4.262	-0.009	0.000
y	-0.009	5.778	0.000
z	0.000	0.000	5.962

<r²>	81.635
(<r²>)^1/2	9.035

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: M06-2X/6-311G**

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)