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	hartrees
Energy at 0K	-192.009490
Energy at 298.15K	-192.015394
HF Energy	-192.009490
Nuclear repulsion energy	117.322416

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	3081	3064	9.15	73.10	0.57	0.73
2	A	3017	3000	0.00	9.85	0.75	0.86
3	A	2976	2959	5.85	182.89	0.01	0.02
4	A	1679	1669	73.00	2.02	0.36	0.53
5	A	1498	1490	0.00	41.50	0.75	0.86
6	A	1488	1479	30.59	40.20	0.74	0.85
7	A	1390	1382	25.30	6.02	0.52	0.69
8	A	1075	1069	0.01	5.25	0.57	0.73
9	A	905	900	0.00	3.30	0.75	0.86
10	A	722	718	1.45	11.34	0.18	0.30
11	A	371	369	0.74	0.50	0.38	0.55
12	A	75	74	0.00	0.08	0.75	0.86
13	B	3080	3063	16.28	52.80	0.75	0.86
14	B	3025	3009	21.42	100.26	0.75	0.86
15	B	2968	2952	1.19	1.18	0.75	0.86
16	B	1521	1512	23.26	0.30	0.75	0.86
17	B	1485	1477	0.64	1.55	0.75	0.86
18	B	1381	1373	36.80	10.04	0.75	0.86
19	B	1173	1166	97.97	0.09	0.75	0.86
20	B	1115	1109	6.00	0.06	0.75	0.86
21	B	854	849	18.62	2.70	0.75	0.86
22	B	492	489	9.61	2.33	0.75	0.86
23	B	489	487	0.21	1.25	0.75	0.86
24	B	148	147	0.73	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.199
O2	0.000	0.000	1.443
C3	0.000	1.294	-0.637
C4	0.000	-1.294	-0.637
H5	-0.000	2.165	0.033
H6	0.000	-2.165	0.033
H7	0.891	1.325	-1.289
H8	-0.890	1.325	-1.290
H9	-0.891	-1.325	-1.289
H10	0.890	-1.325	-1.290

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2444	1.5411	1.5411	2.1708	2.1708	2.1827	2.1828	2.1827	2.1828
O2	1.2444		2.4504	2.4504	2.5832	2.5832	3.1649	3.1653	3.1649	3.1653
C3	1.5411	2.4504		2.5889	1.0986	3.5234	1.1044	1.1044	2.8425	2.8421
C4	1.5411	2.4504	2.5889		3.5234	1.0986	2.8425	2.8421	1.1044	1.1044
H5	2.1708	2.5832	1.0986	3.5234		4.3290	1.8025	1.8026	3.8365	3.8365
H6	2.1708	2.5832	3.5234	1.0986	4.3290		3.8365	3.8365	1.8025	1.8026
H7	2.1827	3.1649	1.1044	2.8425	1.8025	3.8365		1.7811	3.1931	2.6494
H8	2.1828	3.1653	1.1044	2.8421	1.8026	3.8365	1.7811		2.6494	3.1918
H9	2.1827	3.1649	2.8425	1.1044	3.8365	1.8025	3.1931	2.6494		1.7811
H10	2.1828	3.1653	2.8421	1.1044	3.8365	1.8026	2.6494	3.1918	1.7811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.510	C1	C3	H7	110.093
C1	C3	H8	110.102	C1	C4	H6	109.510
C1	C4	H9	110.093	C1	C4	H10	110.102
O2	C1	C3	122.864	O2	C1	C4	122.864
C3	C1	C4	114.273	H5	C3	H7	109.810
H5	C3	H8	109.819	H6	C4	H9	109.810
H6	C4	H10	109.819	H7	C3	H8	107.483
H9	C4	H10	107.483

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: BLYP/3-21G

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	0.378
2	O	-0.397
3	C	-0.593
4	C	-0.593
5	H	0.207
6	H	0.207
7	H	0.198
8	H	0.198
9	H	0.198
10	H	0.198

<r²>	83.947
(<r²>)^1/2	9.162

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)