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	hartrees
Energy at 0K	-192.201770
Energy at 298.15K	-192.207577
HF Energy	-192.201770
Nuclear repulsion energy	120.181171

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	3093	3093	0.85	63.19	0.60	0.75
2	A	3033	3033	0.41	20.00	0.68	0.81
3	A	2970	2970	2.09	364.01	0.00	0.00
4	A	1774	1774	187.79	13.22	0.46	0.63
5	A	1387	1387	27.78	11.34	0.57	0.73
6	A	1376	1376	3.85	8.87	0.74	0.85
7	A	1301	1301	33.01	2.45	0.34	0.51
8	A	1030	1030	0.27	1.85	0.06	0.11
9	A	827	827	0.05	2.26	0.10	0.17
10	A	804	804	2.16	11.21	0.09	0.17
11	A	369	369	1.92	0.54	0.62	0.76
12	A	57	57	0.02	0.34	0.74	0.85
13	B	3092	3092	4.37	55.81	0.75	0.86
14	B	3039	3039	2.45	91.40	0.75	0.86
15	B	2964	2964	0.07	3.42	0.75	0.86
16	B	1402	1402	26.20	0.04	0.75	0.86
17	B	1372	1372	0.90	1.68	0.75	0.86
18	B	1325	1325	137.08	0.07	0.75	0.86
19	B	1211	1211	25.82	7.04	0.75	0.86
20	B	1064	1064	5.04	0.22	0.75	0.86
21	B	854	854	4.04	0.84	0.75	0.86
22	B	521	521	13.11	0.88	0.75	0.86
23	B	470	470	0.10	0.23	0.75	0.86
24	B	126	126	0.01	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.180
O2	0.000	0.000	1.391
C3	0.000	1.267	-0.607
C4	0.000	-1.267	-0.607
H5	0.115	2.128	0.061
H6	-0.115	-2.128	0.061
H7	0.798	1.259	-1.364
H8	-0.948	1.357	-1.160
H9	-0.798	-1.259	-1.364
H10	0.948	-1.357	-1.160

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2111	1.4916	1.4916	2.1347	2.1347	2.1466	2.1297	2.1466	2.1297
O2	1.2111		2.3659	2.3659	2.5125	2.5125	3.1330	3.0411	3.1330	3.0411
C3	1.4916	2.3659		2.5344	1.0954	3.4623	1.1005	1.1016	2.7556	2.8443
C4	1.4916	2.3659	2.5344		3.4623	1.0954	2.7556	2.8443	1.1005	1.1016
H5	2.1347	2.5125	1.0954	3.4623		4.2627	1.8034	1.7935	3.7867	3.7852
H6	2.1347	2.5125	3.4623	1.0954	4.2627		3.7867	3.7852	1.8034	1.7935
H7	2.1466	3.1330	1.1005	2.7556	1.8034	3.7867		1.7611	2.9815	2.6280
H8	2.1297	3.0411	1.1016	2.8443	1.7935	3.7852	1.7611		2.6280	3.3105
H9	2.1466	3.1330	2.7556	1.1005	3.7867	1.8034	2.9815	2.6280		1.7611
H10	2.1297	3.0411	2.8443	1.1016	3.7852	1.7935	2.6280	3.3105	1.7611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.268	C1	C3	H7	110.913
C1	C3	H8	109.502	C1	C4	H6	110.268
C1	C4	H9	110.913	C1	C4	H10	109.502
O2	C1	C3	121.835	O2	C1	C4	121.835
C3	C1	C4	116.330	H5	C3	H7	110.423
H5	C3	H8	109.437	H6	C4	H9	110.423
H6	C4	H10	109.437	H7	C3	H8	106.206
H9	C4	H10	106.206

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: SVWN/daug-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	1.562
2	O	-1.291
3	C	-0.923
4	C	-0.923
5	H	0.375
6	H	0.375
7	H	0.177
8	H	0.236
9	H	0.177
10	H	0.236

	x	y	z
x	5.276	-0.029	0.000
y	-0.029	7.309	0.000
z	0.000	0.000	7.300

<r²>	80.889
(<r²>)^1/2	8.994

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: SVWN/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)