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	hartrees
Energy at 0K	-193.093761
Energy at 298.15K	-193.099575
Nuclear repulsion energy	119.186494

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3177	3066	5.33
2	A₁	3048	2942	5.34
3	A₁	1828	1764	172.60
4	A₁	1435	1385	26.09
5	A₁	1354	1307	17.05
6	A₁	1066	1029	0.02
7	A₁	800	772	1.20
8	A₁	376	363	1.19
9	A₂	3119	3010	0.00
10	A₂	1433	1383	0.00
11	A₂	862	832	0.00
12	A₂	3	3	0.00
13	B₁	3125	3016	13.90
14	B₁	1457	1406	21.03
15	B₁	1101	1062	4.49
16	B₁	489	472	0.04
17	B₁	142	137	0.19
18	B₂	3176	3065	7.97
19	B₂	3042	2936	2.05
20	B₂	1424	1374	0.25
21	B₂	1370	1322	85.14
22	B₂	1232	1189	58.51
23	B₂	879	848	4.99
24	B₂	531	513	14.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.185
O2	0.000	0.000	1.398
C3	0.000	1.287	-0.613
C4	0.000	-1.287	-0.613
H5	0.000	2.148	0.068
H6	0.000	-2.148	0.068
H7	0.885	1.332	-1.269
H8	-0.885	1.332	-1.269
H9	-0.885	-1.332	-1.269
H10	0.885	-1.332	-1.269

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2130	1.5139	1.5139	2.1511	2.1511	2.1611	2.1611	2.1611	2.1611
O2	1.2130		2.3869	2.3869	2.5263	2.5263	3.1094	3.1094	3.1094	3.1094
C3	1.5139	2.3869		2.5740	1.0972	3.5016	1.1025	1.1025	2.8414	2.8414
C4	1.5139	2.3869	2.5740		3.5016	1.0972	2.8414	2.8414	1.1025	1.1025
H5	2.1511	2.5263	1.0972	3.5016		4.2958	1.7985	1.7985	3.8314	3.8314
H6	2.1511	2.5263	3.5016	1.0972	4.2958		3.8314	3.8314	1.7985	1.7985
H7	2.1611	3.1094	1.1025	2.8414	1.7985	3.8314		1.7693	3.1982	2.6642
H8	2.1611	3.1094	1.1025	2.8414	1.7985	3.8314	1.7693		2.6642	3.1982
H9	2.1611	3.1094	2.8414	1.1025	3.8314	1.7985	3.1982	2.6642		1.7693
H10	2.1611	3.1094	2.8414	1.1025	3.8314	1.7985	2.6642	3.1982	1.7693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.908	C1	C3	H7	110.383
C1	C3	H8	110.383	C1	C4	H6	109.908
C1	C4	H9	110.383	C1	C4	H10	110.383
O2	C1	C3	121.776	O2	C1	C4	121.776
C3	C1	C4	116.448	H5	C3	H7	109.697
H5	C3	H8	109.697	H6	C4	H9	109.697
H6	C4	H10	109.697	H7	C3	H8	106.719
H9	C4	H10	106.719

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B3PW91/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	-0.013
2	O	-0.211
3	C	-0.076
4	C	-0.076
5	H	0.062
6	H	0.062
7	H	0.063
8	H	0.063
9	H	0.063
10	H	0.063

<r²>	81.817
(<r²>)^1/2	9.045

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)