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	hartrees
Energy at 0K	-192.049864
Energy at 298.15K	-192.055990
HF Energy	-192.049864
Nuclear repulsion energy	120.538154

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	3276	2976	12.87	69.67	0.50	0.67
2	A	3212	2918	0.00	7.68	0.75	0.86
3	A	3169	2879	12.38	297.62	0.01	0.01
4	A	1979	1798	267.17	14.21	0.59	0.74
5	A	1587	1441	27.69	10.17	0.66	0.80
6	A	1586	1441	0.01	7.82	0.75	0.86
7	A	1519	1380	8.80	1.07	0.74	0.85
8	A	1179	1071	0.52	2.10	0.26	0.41
9	A	966	878	0.00	0.42	0.75	0.86
10	A	838	761	0.20	17.40	0.10	0.19
11	A	403	366	1.97	0.40	0.58	0.73
12	A	46	42	0.00	0.07	0.75	0.86
13	B	3274	2974	18.86	47.54	0.75	0.86
14	B	3222	2927	35.25	90.26	0.75	0.86
15	B	3161	2872	2.17	0.44	0.75	0.86
16	B	1609	1461	17.30	0.01	0.75	0.86
17	B	1578	1433	0.15	0.46	0.75	0.86
18	B	1528	1388	49.08	0.06	0.75	0.86
19	B	1337	1215	68.79	3.25	0.75	0.86
20	B	1229	1117	2.75	0.30	0.75	0.86
21	B	968	880	5.30	1.97	0.75	0.86
22	B	578	525	21.87	1.22	0.75	0.86
23	B	534	485	2.28	0.60	0.75	0.86
24	B	149	135	0.46	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.189
O2	0.000	0.000	1.374
C3	0.000	1.285	-0.605
C4	0.000	-1.285	-0.605
H5	-0.000	2.132	0.062
H6	0.000	-2.132	0.062
H7	0.873	1.325	-1.247
H8	-0.873	1.325	-1.247
H9	-0.873	-1.325	-1.247
H10	0.873	-1.325	-1.247

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.1854	1.5108	1.5108	2.1361	2.1361	2.1397	2.1398	2.1397	2.1398
O2	1.1854		2.3602	2.3602	2.5038	2.5038	3.0638	3.0642	3.0638	3.0642
C3	1.5108	2.3602		2.5703	1.0785	3.4821	1.0840	1.0840	2.8260	2.8256
C4	1.5108	2.3602	2.5703		3.4821	1.0785	2.8260	2.8256	1.0840	1.0840
H5	2.1361	2.5038	1.0785	3.4821		4.2647	1.7685	1.7685	3.7983	3.7983
H6	2.1361	2.5038	3.4821	1.0785	4.2647		3.7983	3.7983	1.7685	1.7685
H7	2.1397	3.0638	1.0840	2.8260	1.7685	3.7983		1.7456	3.1735	2.6495
H8	2.1398	3.0642	1.0840	2.8256	1.7685	3.7983	1.7456		2.6495	3.1723
H9	2.1397	3.0638	2.8260	1.0840	3.7983	1.7685	3.1735	2.6495		1.7456
H10	2.1398	3.0642	2.8256	1.0840	3.7983	1.7685	2.6495	3.1723	1.7456

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.056	C1	C3	H7	110.013
C1	C3	H8	110.020	C1	C4	H6	110.056
C1	C4	H9	110.013	C1	C4	H10	110.020
O2	C1	C3	121.717	O2	C1	C4	121.717
C3	C1	C4	116.567	H5	C3	H7	109.726
H5	C3	H8	109.731	H6	C4	H9	109.726
H6	C4	H10	109.731	H7	C3	H8	107.250
H9	C4	H10	107.250

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: HF/aug-cc-pVQZ

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	0.739
2	O	-0.713
3	C	-0.803
4	C	-0.803
5	H	0.285
6	H	0.285
7	H	0.253
8	H	0.253
9	H	0.253
10	H	0.253

<r²>	80.992
(<r²>)^1/2	9.000

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: HF/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)