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	hartrees
Energy at 0K	-193.164302
Energy at 298.15K	-193.170205
HF Energy	-193.164302
Nuclear repulsion energy	118.925924

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	3153	3058	7.62	77.53	0.61	0.76
2	A	3091	2998	0.00	11.29	0.75	0.86
3	A	3033	2942	6.57	247.28	0.01	0.02
4	A	1812	1758	165.78	7.35	0.66	0.79
5	A	1438	1395	23.77	25.93	0.71	0.83
6	A	1435	1392	0.00	26.42	0.75	0.86
7	A	1361	1321	15.37	2.95	0.72	0.84
8	A	1071	1039	0.01	2.74	0.44	0.61
9	A	869	843	0.00	1.04	0.75	0.86
10	A	789	766	1.32	12.80	0.15	0.26
11	A	377	366	1.06	0.57	0.47	0.64
12	A	43	41	0.00	0.03	0.75	0.86
13	B	3152	3057	9.83	64.52	0.75	0.86
14	B	3098	3005	19.33	116.65	0.75	0.86
15	B	3026	2935	2.18	0.62	0.75	0.86
16	B	1458	1415	18.28	0.31	0.75	0.86
17	B	1427	1384	0.33	1.06	0.75	0.86
18	B	1370	1329	66.44	3.09	0.75	0.86
19	B	1229	1192	66.97	1.98	0.75	0.86
20	B	1104	1071	3.53	0.00	0.75	0.86
21	B	880	853	6.83	2.23	0.75	0.86
22	B	531	515	15.22	2.12	0.75	0.86
23	B	489	474	0.14	0.94	0.75	0.86
24	B	147	143	0.16	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.186
O2	0.000	0.000	1.400
C3	0.000	1.291	-0.614
C4	0.000	-1.291	-0.614
H5	-0.001	2.153	0.067
H6	0.001	-2.153	0.067
H7	0.886	1.337	-1.270
H8	-0.885	1.336	-1.272
H9	-0.886	-1.337	-1.270
H10	0.885	-1.336	-1.272

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2142	1.5192	1.5192	2.1559	2.1559	2.1661	2.1664	2.1661	2.1664
O2	1.2142		2.3928	2.3928	2.5322	2.5322	3.1149	3.1159	3.1149	3.1159
C3	1.5192	2.3928		2.5829	1.0978	3.5107	1.1035	1.1034	2.8499	2.8493
C4	1.5192	2.3928	2.5829		3.5107	1.0978	2.8499	2.8493	1.1035	1.1034
H5	2.1559	2.5322	1.0978	3.5107		4.3052	1.8000	1.8002	3.8400	3.8401
H6	2.1559	2.5322	3.5107	1.0978	4.3052		3.8400	3.8401	1.8000	1.8002
H7	2.1661	3.1149	1.1035	2.8499	1.8000	3.8400		1.7707	3.2073	2.6725
H8	2.1664	3.1159	1.1034	2.8493	1.8002	3.8401	1.7707		2.6725	3.2044
H9	2.1661	3.1149	2.8499	1.1035	3.8400	1.8000	3.2073	2.6725		1.7707
H10	2.1664	3.1159	2.8493	1.1034	3.8401	1.8002	2.6725	3.2044	1.7707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.888	C1	C3	H7	110.359
C1	C3	H8	110.387	C1	C4	H6	109.888
C1	C4	H9	110.359	C1	C4	H10	110.387
O2	C1	C3	121.780	O2	C1	C4	121.780
C3	C1	C4	116.440	H5	C3	H7	109.711
H5	C3	H8	109.733	H6	C4	H9	109.711
H6	C4	H10	109.733	H7	C3	H8	106.712
H9	C4	H10	106.712

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B3LYPultrafine/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	-0.020
2	O	-0.198
3	C	-0.007
4	C	-0.007
5	H	0.036
6	H	0.036
7	H	0.040
8	H	0.040
9	H	0.040
10	H	0.040

<r²>	82.295
(<r²>)^1/2	9.072

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)