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	hartrees
Energy at 0K	-193.155693
Energy at 298.15K	-193.161594
HF Energy	-193.155693
Nuclear repulsion energy	118.964973

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	3167	3041	9.24	72.54	0.57	0.73
2	A	3101	2978	0.00	10.67	0.75	0.86
3	A	3051	2930	7.48	200.75	0.01	0.03
4	A	1824	1751	151.79	6.23	0.47	0.64
5	A	1499	1440	23.33	31.64	0.73	0.84
6	A	1495	1436	0.00	32.00	0.75	0.86
7	A	1411	1355	14.89	3.46	0.64	0.78
8	A	1096	1052	0.00	4.52	0.58	0.74
9	A	897	862	0.00	3.70	0.75	0.86
10	A	786	755	0.92	11.51	0.17	0.29
11	A	377	362	1.23	0.41	0.48	0.64
12	A	51	49	0.00	0.07	0.75	0.86
13	B	3166	3040	11.80	57.19	0.75	0.86
14	B	3108	2985	23.59	106.85	0.75	0.86
15	B	3044	2924	1.52	0.99	0.75	0.86
16	B	1516	1456	19.22	0.37	0.75	0.86
17	B	1491	1431	0.28	1.63	0.75	0.86
18	B	1413	1357	52.96	5.78	0.75	0.86
19	B	1245	1196	78.95	0.38	0.75	0.86
20	B	1131	1086	4.24	0.03	0.75	0.86
21	B	895	860	6.68	3.63	0.75	0.86
22	B	532	511	14.69	1.76	0.75	0.86
23	B	487	468	0.36	1.14	0.75	0.86
24	B	137	132	0.10	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	1.401
C3	0.000	1.293	-0.615
C4	0.000	-1.293	-0.615
H5	-0.001	2.148	0.064
H6	0.001	-2.148	0.064
H7	0.882	1.342	-1.266
H8	-0.880	1.341	-1.268
H9	-0.882	-1.342	-1.266
H10	0.880	-1.341	-1.268

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2157	1.5206	1.5206	2.1519	2.1519	2.1646	2.1648	2.1646	2.1648
O2	1.2157		2.3949	2.3949	2.5307	2.5307	3.1133	3.1143	3.1133	3.1143
C3	1.5206	2.3949		2.5862	1.0917	3.5078	1.0974	1.0974	2.8541	2.8531
C4	1.5206	2.3949	2.5862		3.5078	1.0917	2.8541	2.8531	1.0974	1.0974
H5	2.1519	2.5307	1.0917	3.5078		4.2970	1.7884	1.7885	3.8376	3.8376
H6	2.1519	2.5307	3.5078	1.0917	4.2970		3.8376	3.8376	1.7884	1.7885
H7	2.1646	3.1133	1.0974	2.8541	1.7884	3.8376		1.7619	3.2116	2.6829
H8	2.1648	3.1143	1.0974	2.8531	1.7885	3.8376	1.7619		2.6829	3.2079
H9	2.1646	3.1133	2.8541	1.0974	3.8376	1.7884	3.2116	2.6829		1.7619
H10	2.1648	3.1143	2.8531	1.0974	3.8376	1.7885	2.6829	3.2079	1.7619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.837	C1	C3	H7	110.504
C1	C3	H8	110.518	C1	C4	H6	109.837
C1	C4	H9	110.504	C1	C4	H10	110.518
O2	C1	C3	121.747	O2	C1	C4	121.747
C3	C1	C4	116.506	H5	C3	H7	109.564
H5	C3	H8	109.573	H6	C4	H9	109.564
H6	C4	H10	109.573	H7	C3	H8	106.794
H9	C4	H10	106.794

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B3LYP/6-31G*

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	0.453
2	O	-0.426
3	C	-0.526
4	C	-0.526
5	H	0.180
6	H	0.180
7	H	0.166
8	H	0.166
9	H	0.166
10	H	0.166

	x	y	z	Total
	0.000	0.000	-2.816	2.816
CHELPG	0.000	0.000	-2.842	2.842
AIM
ESP	0.001	0.000	-2.837	2.837

<r²>	82.211
(<r²>)^1/2	9.067

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)