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	hartrees
Energy at 0K	-193.030764
Energy at 298.15K	-193.036749
HF Energy	-192.819697
Nuclear repulsion energy	119.440219

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	3177	3032	7.43	69.91	0.60	0.75
2	A	3121	2979	1.37	20.04	0.64	0.78
3	A	3063	2923	6.44	274.43	0.01	0.02
4	A	1772	1691	157.55	9.24	0.61	0.75
5	A	1490	1422	20.51	16.41	0.68	0.81
6	A	1482	1415	7.91	16.59	0.74	0.85
7	A	1407	1343	17.24	1.76	0.75	0.86
8	A	1096	1046	0.10	3.40	0.49	0.65
9	A	897	856	0.14	1.88	0.68	0.81
10	A	790	754	1.63	14.06	0.13	0.24
11	A	382	365	1.08	0.41	0.56	0.72
12	A	80	76	0.02	0.26	0.75	0.86
13	B	3176	3031	11.50	51.36	0.75	0.86
14	B	3127	2985	19.32	86.49	0.75	0.86
15	B	3057	2918	1.66	0.88	0.75	0.86
16	B	1503	1434	21.95	0.42	0.75	0.86
17	B	1482	1414	1.20	1.83	0.75	0.86
18	B	1408	1344	57.76	1.05	0.75	0.86
19	B	1249	1192	72.30	1.40	0.75	0.86
20	B	1127	1076	1.85	0.11	0.75	0.86
21	B	904	863	8.65	3.20	0.75	0.86
22	B	540	516	13.33	2.28	0.75	0.86
23	B	488	466	0.89	1.01	0.75	0.86
24	B	127	122	0.07	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.184
O2	0.000	0.000	1.398
C3	0.000	1.286	-0.614
C4	0.000	-1.286	-0.614
H5	0.164	2.134	0.046
H6	-0.164	-2.134	0.046
H7	0.766	1.260	-1.391
H8	-0.963	1.402	-1.116
H9	-0.766	-1.260	-1.391
H10	0.963	-1.402	-1.116

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2145	1.5134	1.5134	2.1444	2.1444	2.1572	2.1407	2.1572	2.1407
O2	1.2145		2.3882	2.3882	2.5317	2.5317	3.1548	3.0355	3.1548	3.0355
C3	1.5134	2.3882		2.5720	1.0866	3.4866	1.0910	1.0924	2.7698	2.8990
C4	1.5134	2.3882	2.5720		3.4866	1.0866	2.7698	2.8990	1.0910	1.0924
H5	2.1444	2.5317	1.0866	3.4866		4.2799	1.7854	1.7767	3.8007	3.8061
H6	2.1444	2.5317	3.4866	1.0866	4.2799		3.8007	3.8061	1.7854	1.7767
H7	2.1572	3.1548	1.0910	2.7698	1.7854	3.8007		1.7566	2.9490	2.6832
H8	2.1407	3.0355	1.0924	2.8990	1.7767	3.8061	1.7566		2.6832	3.4017
H9	2.1572	3.1548	2.7698	1.0910	3.8007	1.7854	2.9490	2.6832		1.7566
H10	2.1407	3.0355	2.8990	1.0924	3.8061	1.7767	2.6832	3.4017	1.7566

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.048	C1	C3	H7	110.798
C1	C3	H8	109.408	C1	C4	H6	110.048
C1	C4	H9	110.798	C1	C4	H10	109.408
O2	C1	C3	121.818	O2	C1	C4	121.818
C3	C1	C4	116.364	H5	C3	H7	110.150
H5	C3	H8	109.253	H6	C4	H9	110.150
H6	C4	H10	109.253	H7	C3	H8	107.124
H9	C4	H10	107.124

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B2PLYP/TZVP

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	0.168
2	O	-0.266
3	C	-0.332
4	C	-0.332
5	H	0.139
6	H	0.139
7	H	0.115
8	H	0.128
9	H	0.115
10	H	0.128

	x	y	z
x	4.609	-0.027	0.000
y	-0.027	6.039	0.000
z	0.000	0.000	6.492

<r²>	82.100
(<r²>)^1/2	9.061

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B2PLYP/TZVP

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)