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	hartrees
Energy at 0K	-193.090314
Energy at 298.15K	-193.096147
Nuclear repulsion energy	119.258676

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3184	3051	6.80
2	A₁	3058	2931	5.69
3	A₁	1838	1761	158.35
4	A₁	1474	1413	23.20
5	A₁	1386	1329	17.85
6	A₁	1081	1036	0.12
7	A₁	795	762	0.89
8	A₁	375	360	1.42
9	A₂	3122	2992	0.00
10	A₂	1472	1410	0.00
11	A₂	880	843	0.00
12	A₂	21	20	0.00
13	B₁	3129	2998	17.50
14	B₁	1495	1433	21.75
15	B₁	1116	1070	5.01
16	B₁	487	467	0.17
17	B₁	133	127	0.14
18	B₂	3183	3050	9.58
19	B₂	3052	2925	1.25
20	B₂	1465	1404	0.27
21	B₂	1395	1337	75.16
22	B₂	1241	1190	69.88
23	B₂	887	850	4.69
24	B₂	530	508	14.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.185
O2	0.000	0.000	1.399
C3	0.000	1.288	-0.614
C4	0.000	-1.288	-0.614
H5	0.000	2.143	0.063
H6	0.000	-2.143	0.063
H7	0.880	1.334	-1.266
H8	-0.880	1.334	-1.266
H9	-0.880	-1.334	-1.266
H10	0.880	-1.334	-1.266

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2142	1.5152	1.5152	2.1464	2.1464	2.1580	2.1580	2.1580	2.1580
O2	1.2142		2.3892	2.3892	2.5250	2.5250	3.1069	3.1069	3.1069	3.1069
C3	1.5152	2.3892		2.5758	1.0906	3.4970	1.0960	1.0960	2.8416	2.8416
C4	1.5152	2.3892	2.5758		3.4970	1.0906	2.8416	2.8416	1.0960	1.0960
H5	2.1464	2.5250	1.0906	3.4970		4.2860	1.7872	1.7872	3.8251	3.8251
H6	2.1464	2.5250	3.4970	1.0906	4.2860		3.8251	3.8251	1.7872	1.7872
H7	2.1580	3.1069	1.0960	2.8416	1.7872	3.8251		1.7595	3.1964	2.6686
H8	2.1580	3.1069	1.0960	2.8416	1.7872	3.8251	1.7595		2.6686	3.1964
H9	2.1580	3.1069	2.8416	1.0960	3.8251	1.7872	3.1964	2.6686		1.7595
H10	2.1580	3.1069	2.8416	1.0960	3.8251	1.7872	2.6686	3.1964	1.7595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.845	C1	C3	H7	110.447
C1	C3	H8	110.447	C1	C4	H6	109.845
C1	C4	H9	110.447	C1	C4	H10	110.447
O2	C1	C3	121.787	O2	C1	C4	121.787
C3	C1	C4	116.427	H5	C3	H7	109.638
H5	C3	H8	109.638	H6	C4	H9	109.638
H6	C4	H10	109.638	H7	C3	H8	106.775
H9	C4	H10	106.775

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B3PW91/6-31G**

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	0.424
2	O	-0.430
3	C	-0.464
4	C	-0.464
5	H	0.166
6	H	0.166
7	H	0.151
8	H	0.151
9	H	0.151
10	H	0.151

<r²>	81.705
(<r²>)^1/2	9.039

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B3PW91/6-31G**

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)