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	hartrees
Energy at 0K	-191.864147
Energy at 298.15K	-191.870155
HF Energy	-191.864147
Nuclear repulsion energy	118.781410

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	3188	3060	3.88	69.05	0.62	0.76
2	A	3130	3004	0.00	7.62	0.75	0.86
3	A	3072	2948	2.71	179.29	0.01	0.02
4	A	1788	1716	93.00	3.50	0.48	0.65
5	A	1526	1464	0.00	38.70	0.75	0.86
6	A	1518	1457	32.64	38.60	0.74	0.85
7	A	1432	1375	32.96	3.90	0.65	0.79
8	A	1110	1065	0.24	4.36	0.56	0.72
9	A	930	893	0.00	3.07	0.75	0.86
10	A	783	751	0.61	10.96	0.17	0.29
11	A	385	369	1.05	0.29	0.39	0.56
12	A	68	66	0.00	0.08	0.75	0.86
13	B	3187	3059	9.00	49.37	0.75	0.86
14	B	3138	3012	10.09	98.59	0.75	0.86
15	B	3065	2942	0.25	0.24	0.75	0.86
16	B	1552	1490	33.98	0.34	0.75	0.86
17	B	1512	1451	1.19	1.09	0.75	0.86
18	B	1423	1366	67.62	7.86	0.75	0.86
19	B	1239	1189	101.87	0.00	0.75	0.86
20	B	1155	1108	9.57	0.00	0.75	0.86
21	B	909	872	6.72	2.63	0.75	0.86
22	B	514	493	12.27	2.08	0.75	0.86
23	B	513	492	0.18	1.28	0.75	0.86
24	B	154	148	0.67	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.195
O2	0.000	0.000	1.426
C3	0.000	1.274	-0.628
C4	0.000	-1.274	-0.628
H5	-0.000	2.141	0.035
H6	0.000	-2.141	0.035
H7	0.885	1.303	-1.276
H8	-0.885	1.303	-1.277
H9	-0.885	-1.303	-1.276
H10	0.885	-1.303	-1.277

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2305	1.5170	1.5170	2.1472	2.1472	2.1559	2.1559	2.1559	2.1559
O2	1.2305		2.4171	2.4171	2.5530	2.5530	3.1277	3.1280	3.1277	3.1280
C3	1.5170	2.4171		2.5480	1.0921	3.4791	1.0974	1.0974	2.8012	2.8010
C4	1.5170	2.4171	2.5480		3.4791	1.0921	2.8012	2.8010	1.0974	1.0974
H5	2.1472	2.5530	1.0921	3.4791		4.2824	1.7906	1.7907	3.7907	3.7907
H6	2.1472	2.5530	3.4791	1.0921	4.2824		3.7907	3.7907	1.7906	1.7907
H7	2.1559	3.1277	1.0974	2.8012	1.7906	3.7907		1.7703	3.1515	2.6067
H8	2.1559	3.1280	1.0974	2.8010	1.7907	3.7907	1.7703		2.6067	3.1505
H9	2.1559	3.1277	2.8012	1.0974	3.7907	1.7906	3.1515	2.6067		1.7703
H10	2.1559	3.1280	2.8010	1.0974	3.7907	1.7907	2.6067	3.1505	1.7703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.687	C1	C3	H7	110.058
C1	C3	H8	110.064	C1	C4	H6	109.687
C1	C4	H9	110.058	C1	C4	H10	110.064
O2	C1	C3	122.881	O2	C1	C4	122.881
C3	C1	C4	114.238	H5	C3	H7	109.735
H5	C3	H8	109.741	H6	C4	H9	109.735
H6	C4	H10	109.741	H7	C3	H8	107.528
H9	C4	H10	107.528

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: PBE1PBE/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	0.408
2	O	-0.440
3	C	-0.713
4	C	-0.713
5	H	0.252
6	H	0.252
7	H	0.239
8	H	0.239
9	H	0.239
10	H	0.239

<r²>	82.138
(<r²>)^1/2	9.063

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: PBE1PBE/3-21G*

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)