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	hartrees
Energy at 0K	-192.013283
Energy at 298.15K	-192.019376
HF Energy	-192.013283
Nuclear repulsion energy	120.332986

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	3282	2982	16.36	78.21	0.58	0.73
2	A	3221	2926	0.47	10.80	0.70	0.83
3	A	3173	2883	11.26	238.97	0.02	0.04
4	A	2000	1817	256.01	11.78	0.73	0.85
5	A	1587	1442	17.83	18.72	0.72	0.84
6	A	1584	1439	8.11	18.43	0.74	0.85
7	A	1513	1374	10.14	2.24	0.43	0.60
8	A	1176	1068	0.78	3.47	0.54	0.70
9	A	960	872	0.08	1.93	0.74	0.85
10	A	840	763	0.11	15.02	0.15	0.27
11	A	401	364	1.35	0.34	0.31	0.48
12	A	36	33	0.00	0.06	0.75	0.86
13	B	3280	2980	17.87	56.88	0.75	0.86
14	B	3230	2934	43.64	106.31	0.75	0.86
15	B	3165	2876	4.17	0.11	0.75	0.86
16	B	1606	1459	20.24	0.28	0.75	0.86
17	B	1578	1434	0.38	0.77	0.75	0.86
18	B	1526	1387	58.55	0.78	0.75	0.86
19	B	1336	1214	72.33	1.49	0.75	0.86
20	B	1224	1112	2.68	0.21	0.75	0.86
21	B	968	879	4.78	3.20	0.75	0.86
22	B	577	524	23.14	1.94	0.75	0.86
23	B	530	482	2.13	1.48	0.75	0.86
24	B	144	130	0.13	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.189
O2	0.000	0.000	1.376
C3	0.000	1.287	-0.607
C4	0.000	-1.287	-0.607
H5	0.074	2.132	0.064
H6	-0.074	-2.132	0.064
H7	0.829	1.300	-1.309
H8	-0.917	1.362	-1.186
H9	-0.829	-1.300	-1.309
H10	0.917	-1.362	-1.186

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.1867	1.5134	1.5134	2.1366	2.1366	2.1497	2.1414	2.1497	2.1414
O2	1.1867		2.3639	2.3639	2.5041	2.5041	3.0961	3.0426	3.0961	3.0426
C3	1.5134	2.3639		2.5744	1.0812	3.4849	1.0863	1.0868	2.8057	2.8625
C4	1.5134	2.3639	2.5744		3.4849	1.0812	2.8057	2.8625	1.0863	1.0868
H5	2.1366	2.5041	1.0812	3.4849		4.2660	1.7742	1.7709	3.8047	3.8051
H6	2.1366	2.5041	3.4849	1.0812	4.2660		3.8047	3.8051	1.7742	1.7709
H7	2.1497	3.0961	1.0863	2.8057	1.7742	3.8047		1.7509	3.0828	2.6660
H8	2.1414	3.0426	1.0868	2.8625	1.7709	3.8051	1.7509		2.6660	3.2836
H9	2.1497	3.0961	2.8057	1.0863	3.8047	1.7742	3.0828	2.6660		1.7509
H10	2.1414	3.0426	2.8625	1.0868	3.8051	1.7709	2.6660	3.2836	1.7509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.748	C1	C3	H7	110.483
C1	C3	H8	109.795	C1	C4	H6	109.748
C1	C4	H9	110.483	C1	C4	H10	109.795
O2	C1	C3	121.734	O2	C1	C4	121.734
C3	C1	C4	116.532	H5	C3	H7	109.885
H5	C3	H8	109.539	H6	C4	H9	109.885
H6	C4	H10	109.539	H7	C3	H8	107.355
H9	C4	H10	107.355

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: HF/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	0.272
2	O	-0.397
3	C	-0.281
4	C	-0.281
5	H	0.127
6	H	0.127
7	H	0.105
8	H	0.110
9	H	0.105
10	H	0.110

	x	y	z
x	4.134	-0.006	0.000
y	-0.006	5.313	0.000
z	0.000	0.000	5.694

<r²>	81.219
(<r²>)^1/2	9.012

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)