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	hartrees
Energy at 0K	-193.154808
Energy at 298.15K	-193.160728
Nuclear repulsion energy	119.718250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3156	3035	6.12
2	A	3098	2979	0.59
3	A	3041	2924	5.44
4	A	1810	1741	179.92
5	A	1462	1406	21.72
6	A	1455	1400	6.72
7	A	1374	1321	19.34
8	A	1076	1035	0.00
9	A	875	841	0.05
10	A	792	761	1.78
11	A	374	360	1.57
12	A	60	58	0.02
13	B	3155	3034	10.76
14	B	3104	2985	15.25
15	B	3035	2919	0.90
16	B	1479	1422	19.63
17	B	1451	1395	0.47
18	B	1380	1327	72.91
19	B	1237	1189	68.27
20	B	1112	1069	3.51
21	B	885	851	7.63
22	B	534	513	14.57
23	B	487	468	0.28
24	B	129	124	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.185
O2	0.000	0.000	1.393
C3	0.000	1.284	-0.611
C4	0.000	-1.284	-0.611
H5	0.000	2.138	0.061
H6	0.000	-2.138	0.061
H7	0.877	1.325	-1.261
H8	-0.877	1.325	-1.261
H9	-0.877	-1.325	-1.261
H10	0.877	-1.325	-1.261

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2079	1.5100	1.5100	2.1420	2.1420	2.1489	2.1489	2.1489	2.1489
O2	1.2079		2.3792	2.3792	2.5190	2.5190	3.0936	3.0936	3.0936	3.0936
C3	1.5100	2.3792		2.5671	1.0875	3.4874	1.0930	1.0930	2.8284	2.8284
C4	1.5100	2.3792	2.5671		3.4874	1.0875	2.8284	2.8284	1.0930	1.0930
H5	2.1420	2.5190	1.0875	3.4874		4.2769	1.7833	1.7833	3.8103	3.8103
H6	2.1420	2.5190	3.4874	1.0875	4.2769		3.8103	3.8103	1.7833	1.7833
H7	2.1489	3.0936	1.0930	2.8284	1.7833	3.8103		1.7543	3.1789	2.6510
H8	2.1489	3.0936	1.0930	2.8284	1.7833	3.8103	1.7543		2.6510	3.1789
H9	2.1489	3.0936	2.8284	1.0930	3.8103	1.7833	3.1789	2.6510		1.7543
H10	2.1489	3.0936	2.8284	1.0930	3.8103	1.7833	2.6510	3.1789	1.7543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.043	C1	C3	H7	110.259
C1	C3	H8	110.259	C1	C4	H6	110.043
C1	C4	H9	110.259	C1	C4	H10	110.259
O2	C1	C3	121.787	O2	C1	C4	121.787
C3	C1	C4	116.427	H5	C3	H7	109.742
H5	C3	H8	109.742	H6	C4	H9	109.742
H6	C4	H10	109.742	H7	C3	H8	106.740
H9	C4	H10	106.740

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B3PW91/cc-pVTZ

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	0.202
2	O	-0.263
3	C	-0.267
4	C	-0.267
5	H	0.111
6	H	0.111
7	H	0.091
8	H	0.096
9	H	0.091
10	H	0.096

	x	y	z
x	4.658	-0.094	0.000
y	-0.094	6.363	0.000
z	0.000	0.000	6.389

<r²>	81.437
(<r²>)^1/2	9.024

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)