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	hartrees
Energy at 0K	-193.082274
Energy at 298.15K	-193.088092
Nuclear repulsion energy	119.206438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3184	3046	7.42
2	A₁	3062	2929	6.13
3	A₁	1841	1761	157.46
4	A₁	1493	1428	25.30
5	A₁	1403	1343	17.76
6	A₁	1091	1044	0.06
7	A₁	797	762	0.90
8	A₁	375	359	1.33
9	A₂	3122	2987	0.00
10	A₂	1488	1423	0.00
11	A₂	890	852	0.00
12	A₂	13	12	0.00
13	B₁	3129	2993	18.76
14	B₁	1511	1446	22.69
15	B₁	1127	1078	5.20
16	B₁	488	467	0.19
17	B₁	133	127	0.14
18	B₂	3183	3045	10.24
19	B₂	3056	2923	1.37
20	B₂	1483	1419	0.28
21	B₂	1409	1348	70.26
22	B₂	1250	1196	73.89
23	B₂	894	856	4.91
24	B₂	531	508	14.30

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	2.144	0.064
H6	0.000	-2.144	0.064
H7	0.881	1.336	-1.266
H8	-0.881	1.336	-1.266
H9	-0.881	-1.336	-1.266
H10	0.881	-1.336	-1.266

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2138	1.5160	1.5160	2.1476	2.1476	2.1599	2.1599	2.1599	2.1599
O2	1.2138		2.3898	2.3898	2.5257	2.5257	3.1083	3.1083	3.1083	3.1083
C3	1.5160	2.3898		2.5769	1.0917	3.4989	1.0971	1.0971	2.8437	2.8437
C4	1.5160	2.3898	2.5769		3.4989	1.0917	2.8437	2.8437	1.0971	1.0971
H5	2.1476	2.5257	1.0917	3.4989		4.2884	1.7886	1.7886	3.8280	3.8280
H6	2.1476	2.5257	3.4989	1.0917	4.2884		3.8280	3.8280	1.7886	1.7886
H7	2.1599	3.1083	1.0971	2.8437	1.7886	3.8280		1.7619	3.1998	2.6711
H8	2.1599	3.1083	1.0971	2.8437	1.7886	3.8280	1.7619		2.6711	3.1998
H9	2.1599	3.1083	2.8437	1.0971	3.8280	1.7886	3.1998	2.6711		1.7619
H10	2.1599	3.1083	2.8437	1.0971	3.8280	1.7886	2.6711	3.1998	1.7619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.813	C1	C3	H7	110.470
C1	C3	H8	110.470	C1	C4	H6	109.813
C1	C4	H9	110.470	C1	C4	H10	110.470
O2	C1	C3	121.801	O2	C1	C4	121.801
C3	C1	C4	116.398	H5	C3	H7	109.601
H5	C3	H8	109.601	H6	C4	H9	109.601
H6	C4	H10	109.601	H7	C3	H8	106.837
H9	C4	H10	106.837

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	ESP
1	C	0.456	0.743
2	O	-0.428	-0.498
3	C	-0.599	-0.586
4	C	-0.599	-0.586
5	H	0.206	0.156
6	H	0.206	0.156
7	H	0.190	0.154
8	H	0.190	0.154
9	H	0.190	0.154
10	H	0.190	0.154

	x	y	z	Total
	0.000	0.000	-2.850	2.850
CHELPG
AIM
ESP	0.002	0.000	-2.873	2.873

<r²>	81.787
(<r²>)^1/2	9.044

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)