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	hartrees
Energy at 0K	-192.818156
Energy at 298.15K	-192.824185
HF Energy	-192.681442
Nuclear repulsion energy	118.254577

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	3189	3189	7.69	66.76	0.62	0.76
2	A	3128	3128	0.00	9.52	0.75	0.86
3	A	3067	3067	8.00	208.35	0.01	0.02
4	A	1696	1696	82.38	2.44	0.48	0.65
5	A	1532	1532	0.00	36.97	0.75	0.86
6	A	1530	1530	37.80	37.88	0.73	0.84
7	A	1459	1459	19.55	3.11	0.67	0.80
8	A	1122	1122	0.10	6.12	0.61	0.76
9	A	949	949	0.00	4.69	0.75	0.86
10	A	800	800	0.29	12.51	0.15	0.26
11	A	388	388	1.13	0.47	0.57	0.72
12	A	74	74	0.00	0.10	0.75	0.86
13	B	3188	3188	12.45	54.77	0.75	0.86
14	B	3135	3135	24.21	107.70	0.75	0.86
15	B	3061	3061	2.24	0.58	0.75	0.86
16	B	1549	1549	27.18	0.42	0.75	0.86
17	B	1528	1528	1.21	1.83	0.75	0.86
18	B	1451	1451	46.25	6.52	0.75	0.86
19	B	1286	1286	85.95	0.00	0.75	0.86
20	B	1165	1165	4.21	0.01	0.75	0.86
21	B	944	944	4.49	4.04	0.75	0.86
22	B	533	533	15.38	2.60	0.75	0.86
23	B	495	495	0.21	1.54	0.75	0.86
24	B	142	142	0.11	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.170
O2	0.000	0.000	1.420
C3	0.000	1.294	-0.620
C4	0.000	-1.294	-0.620
H5	0.001	2.142	0.066
H6	-0.001	-2.142	0.066
H7	0.882	1.348	-1.269
H8	-0.883	1.349	-1.268
H9	-0.882	-1.348	-1.269
H10	0.883	-1.349	-1.268

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2499	1.5163	1.5163	2.1445	2.1445	2.1607	2.1606	2.1607	2.1606
O2	1.2499		2.4161	2.4161	2.5341	2.5341	3.1350	3.1346	3.1350	3.1346
C3	1.5163	2.4161		2.5877	1.0911	3.5038	1.0965	1.0965	2.8603	2.8607
C4	1.5163	2.4161	2.5877		3.5038	1.0911	2.8603	2.8607	1.0965	1.0965
H5	2.1445	2.5341	1.0911	3.5038		4.2840	1.7859	1.7859	3.8399	3.8399
H6	2.1445	2.5341	3.5038	1.0911	4.2840		3.8399	3.8399	1.7859	1.7859
H7	2.1607	3.1350	1.0965	2.8603	1.7859	3.8399		1.7655	3.2231	2.6974
H8	2.1606	3.1346	1.0965	2.8607	1.7859	3.8399	1.7655		2.6974	3.2246
H9	2.1607	3.1350	2.8603	1.0965	3.8399	1.7859	3.2231	2.6974		1.7655
H10	2.1606	3.1346	2.8607	1.0965	3.8399	1.7859	2.6974	3.2246	1.7655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.591	C1	C3	H7	110.543
C1	C3	H8	110.538	C1	C4	H6	109.591
C1	C4	H9	110.543	C1	C4	H10	110.538
O2	C1	C3	121.427	O2	C1	C4	121.427
C3	C1	C4	117.145	H5	C3	H7	109.450
H5	C3	H8	109.447	H6	C4	H9	109.450
H6	C4	H10	109.447	H7	C3	H8	107.233
H9	C4	H10	107.233

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B2PLYP/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	0.373
2	O	-0.411
3	C	-0.482
4	C	-0.482
5	H	0.178
6	H	0.178
7	H	0.162
8	H	0.162
9	H	0.162
10	H	0.162

<r²>	83.148
(<r²>)^1/2	9.119

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B2PLYP/6-31G

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)