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	hartrees
Energy at 0K	-193.107892
Energy at 298.15K	-193.113776
HF Energy	-193.107892
Nuclear repulsion energy	119.255355

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	3171	3059	5.97	64.14	0.58	0.73
2	A	3109	2999	0.31	14.00	0.71	0.83
3	A	3043	2936	6.67	323.64	0.00	0.01
4	A	1795	1732	193.14	12.76	0.57	0.72
5	A	1437	1386	25.38	11.24	0.61	0.76
6	A	1431	1380	3.67	9.06	0.74	0.85
7	A	1355	1307	18.86	1.47	0.57	0.73
8	A	1066	1028	0.03	1.81	0.13	0.22
9	A	859	829	0.02	0.41	0.33	0.50
10	A	801	772	1.39	15.02	0.10	0.18
11	A	379	365	1.91	0.63	0.64	0.78
12	A	38	36	0.00	0.23	0.75	0.86
13	B	3170	3058	11.35	51.75	0.75	0.86
14	B	3115	3005	15.78	91.42	0.75	0.86
15	B	3037	2930	0.96	2.03	0.75	0.86
16	B	1457	1405	19.60	0.04	0.75	0.86
17	B	1425	1375	0.21	1.21	0.75	0.86
18	B	1369	1321	83.85	0.01	0.75	0.86
19	B	1235	1191	50.03	4.85	0.75	0.86
20	B	1093	1055	3.05	0.19	0.75	0.86
21	B	883	851	5.20	1.32	0.75	0.86
22	B	530	512	15.02	1.10	0.75	0.86
23	B	489	471	0.37	0.36	0.75	0.86
24	B	136	132	0.05	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.181
O2	0.000	0.000	1.397
C3	0.000	1.288	-0.611
C4	0.000	-1.288	-0.611
H5	0.079	2.145	0.064
H6	-0.079	-2.145	0.064
H7	0.831	1.297	-1.332
H8	-0.929	1.364	-1.197
H9	-0.831	-1.297	-1.332
H10	0.929	-1.364	-1.197

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2157	1.5120	1.5120	2.1500	2.1500	2.1596	2.1497	2.1596	2.1497
O2	1.2157		2.3856	2.3856	2.5270	2.5270	3.1341	3.0740	3.1341	3.0740
C3	1.5120	2.3856		2.5751	1.0945	3.4996	1.1001	1.1007	2.8090	2.8695
C4	1.5120	2.3856	2.5751		3.4996	1.0945	2.8090	2.8695	1.1001	1.1007
H5	2.1500	2.5270	1.0945	3.4996		4.2936	1.7985	1.7935	3.8246	3.8241
H6	2.1500	2.5270	3.4996	1.0945	4.2936		3.8246	3.8241	1.7985	1.7935
H7	2.1596	3.1341	1.1001	2.8090	1.7985	3.8246		1.7661	3.0804	2.6659
H8	2.1497	3.0740	1.1007	2.8695	1.7935	3.8241	1.7661		2.6659	3.3000
H9	2.1596	3.1341	2.8090	1.1001	3.8246	1.7985	3.0804	2.6659		1.7661
H10	2.1497	3.0740	2.8695	1.1007	3.8241	1.7935	2.6659	3.3000	1.7661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.118	C1	C3	H7	110.553
C1	C3	H8	109.730	C1	C4	H6	110.118
C1	C4	H9	110.553	C1	C4	H10	109.730
O2	C1	C3	121.616	O2	C1	C4	121.616
C3	C1	C4	116.767	H5	C3	H7	110.074
H5	C3	H8	109.568	H6	C4	H9	110.074
H6	C4	H10	109.568	H7	C3	H8	106.737
H9	C4	H10	106.737

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B3PW91/aug-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	0.152
2	O	-0.544
3	C	0.450
4	C	0.450
5	H	-0.179
6	H	-0.179
7	H	-0.046
8	H	-0.029
9	H	-0.046
10	H	-0.029

	x	y	z
x	5.054	-0.015	0.000
y	-0.015	6.882	0.000
z	0.000	0.000	6.992

<r²>	82.019
(<r²>)^1/2	9.056

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)