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	hartrees
Energy at 0K	-193.162180
Energy at 298.15K	-193.168102
HF Energy	-193.162180
Nuclear repulsion energy	119.829312

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	3165	3165	5.84	62.66	0.59	0.74
2	A	3109	3109	0.00	9.74	0.75	0.86
3	A	3048	3048	6.02	290.40	0.00	0.01
4	A	1837	1837	209.13	12.16	0.55	0.71
5	A	1477	1477	30.66	11.13	0.63	0.77
6	A	1471	1471	0.02	8.13	0.75	0.86
7	A	1394	1394	18.60	1.11	0.69	0.82
8	A	1088	1088	0.02	1.91	0.21	0.35
9	A	886	886	0.00	0.20	0.75	0.86
10	A	799	799	1.59	14.82	0.10	0.18
11	A	387	387	1.75	0.51	0.68	0.81
12	A	34	34	0.00	0.17	0.75	0.86
13	B	3164	3164	10.94	47.94	0.75	0.86
14	B	3116	3116	15.43	88.61	0.75	0.86
15	B	3042	3042	0.98	1.07	0.75	0.86
16	B	1495	1495	21.66	0.00	0.75	0.86
17	B	1465	1465	0.78	0.91	0.75	0.86
18	B	1400	1400	69.53	0.01	0.75	0.86
19	B	1247	1247	63.80	3.73	0.75	0.86
20	B	1125	1125	3.36	0.13	0.75	0.86
21	B	895	895	6.31	1.38	0.75	0.86
22	B	541	541	14.89	1.27	0.75	0.86
23	B	496	496	0.49	0.33	0.75	0.86
24	B	138	138	0.08	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.187
O2	0.000	0.000	1.391
C3	0.000	1.283	-0.611
C4	0.000	-1.283	-0.611
H5	0.003	2.141	0.056
H6	-0.003	-2.141	0.056
H7	0.876	1.318	-1.262
H8	-0.879	1.320	-1.258
H9	-0.876	-1.318	-1.262
H10	0.879	-1.320	-1.258

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2043	1.5106	1.5106	2.1445	2.1445	2.1452	2.1451	2.1452	2.1451
O2	1.2043		2.3777	2.3777	2.5227	2.5227	3.0889	3.0874	3.0889	3.0874
C3	1.5106	2.3777		2.5657	1.0865	3.4878	1.0919	1.0919	2.8202	2.8223
C4	1.5106	2.3777	2.5657		3.4878	1.0865	2.8202	2.8223	1.0919	1.0919
H5	2.1445	2.5227	1.0865	3.4878		4.2810	1.7823	1.7824	3.8037	3.8038
H6	2.1445	2.5227	3.4878	1.0865	4.2810		3.8037	3.8038	1.7823	1.7824
H7	2.1452	3.0889	1.0919	2.8202	1.7823	3.8037		1.7546	3.1645	2.6376
H8	2.1451	3.0874	1.0919	2.8223	1.7824	3.8038	1.7546		2.6376	3.1713
H9	2.1452	3.0889	2.8202	1.0919	3.8037	1.7823	3.1645	2.6376		1.7546
H10	2.1451	3.0874	2.8223	1.0919	3.8038	1.7824	2.6376	3.1713	1.7546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.254	C1	C3	H7	109.990
C1	C3	H8	109.985	C1	C4	H6	110.254
C1	C4	H9	109.990	C1	C4	H10	109.985
O2	C1	C3	121.872	O2	C1	C4	121.872
C3	C1	C4	116.256	H5	C3	H7	109.809
H5	C3	H8	109.817	H6	C4	H9	109.809
H6	C4	H10	109.817	H7	C3	H8	106.928
H9	C4	H10	106.928

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: wB97X-D/6-311+G(3df,2p)

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	0.368
2	O	-0.645
3	C	-0.378
4	C	-0.378
5	H	0.158
6	H	0.158
7	H	0.179
8	H	0.179
9	H	0.179
10	H	0.179

	x	y	z
x	4.941	-0.000	0.000
y	-0.000	6.596	0.000
z	0.000	0.000	6.783

<r²>	81.423
(<r²>)^1/2	9.023

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: wB97X-D/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)