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	hartrees
Energy at 0K	-193.131105
Energy at 298.15K	-193.136993
HF Energy	-193.131105
Nuclear repulsion energy	119.471736

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	3190	3057	5.68	63.03	0.58	0.74
2	A	3128	2997	0.19	12.54	0.73	0.84
3	A	3060	2933	6.52	320.98	0.00	0.01
4	A	1814	1738	197.30	12.80	0.57	0.73
5	A	1445	1384	26.85	11.13	0.61	0.76
6	A	1439	1379	2.43	8.71	0.74	0.85
7	A	1363	1307	18.48	1.35	0.63	0.77
8	A	1072	1027	0.03	1.77	0.13	0.23
9	A	864	828	0.02	0.35	0.39	0.56
10	A	809	776	1.20	15.04	0.10	0.18
11	A	380	364	1.94	0.59	0.65	0.78
12	A	30	28	0.00	0.21	0.75	0.86
13	B	3189	3056	10.99	50.70	0.75	0.86
14	B	3134	3004	15.39	90.71	0.75	0.86
15	B	3054	2927	0.89	1.75	0.75	0.86
16	B	1465	1404	19.97	0.02	0.75	0.86
17	B	1433	1373	0.13	1.09	0.75	0.86
18	B	1380	1323	87.72	0.02	0.75	0.86
19	B	1244	1192	46.18	4.60	0.75	0.86
20	B	1101	1055	3.12	0.19	0.75	0.86
21	B	889	852	4.43	1.26	0.75	0.86
22	B	533	511	15.60	1.07	0.75	0.86
23	B	491	471	0.41	0.36	0.75	0.86
24	B	139	133	0.06	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.181
O2	0.000	0.000	1.394
C3	0.000	1.285	-0.610
C4	0.000	-1.285	-0.610
H5	0.063	2.142	0.065
H6	-0.063	-2.142	0.065
H7	0.841	1.300	-1.317
H8	-0.919	1.353	-1.209
H9	-0.841	-1.300	-1.317
H10	0.919	-1.353	-1.209

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2132	1.5093	1.5093	2.1461	2.1461	2.1545	2.1467	2.1545	2.1467
O2	1.2132		2.3812	2.3812	2.5216	2.5216	3.1223	3.0748	3.1223	3.0748
C3	1.5093	2.3812		2.5703	1.0930	3.4937	1.0985	1.0991	2.8091	2.8570
C4	1.5093	2.3812	2.5703		3.4937	1.0930	2.8091	2.8570	1.0985	1.0991
H5	2.1461	2.5216	1.0930	3.4937		4.2859	1.7959	1.7919	3.8179	3.8175
H6	2.1461	2.5216	3.4937	1.0930	4.2859		3.8179	3.8175	1.7959	1.7919
H7	2.1545	3.1223	1.0985	2.8091	1.7959	3.8179		1.7639	3.0970	2.6564
H8	2.1467	3.0748	1.0991	2.8570	1.7919	3.8175	1.7639		2.6564	3.2708
H9	2.1545	3.1223	2.8091	1.0985	3.8179	1.7959	3.0970	2.6564		1.7639
H10	2.1467	3.0748	2.8570	1.0991	3.8175	1.7919	2.6564	3.2708	1.7639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.086	C1	C3	H7	110.424
C1	C3	H8	109.776	C1	C4	H6	110.086
C1	C4	H9	110.424	C1	C4	H10	109.776
O2	C1	C3	121.625	O2	C1	C4	121.625
C3	C1	C4	116.750	H5	C3	H7	110.063
H5	C3	H8	109.665	H6	C4	H9	110.063
H6	C4	H10	109.665	H7	C3	H8	106.769
H9	C4	H10	106.769

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.148
2	O	-0.567
3	C	0.390
4	C	0.390
5	H	-0.156
6	H	-0.156
7	H	-0.018
8	H	-0.005
9	H	-0.018
10	H	-0.005

	x	y	z
x	5.014	-0.012	0.000
y	-0.012	6.800	0.000
z	0.000	0.000	6.927

<r²>	81.770
(<r²>)^1/2	9.043

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)