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	hartrees
Energy at 0K	-36.560377
Energy at 298.15K	-36.566353
HF Energy	-36.560377
Nuclear repulsion energy	66.750080

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	3166	3166	17.93	70.18	0.62	0.76
2	A	3115	3115	1.83	21.53	0.69	0.82
3	A	3052	3052	10.37	253.80	0.01	0.02
4	A	1808	1808	195.10	9.23	0.66	0.80
5	A	1488	1488	23.75	20.30	0.69	0.82
6	A	1481	1481	7.49	20.19	0.75	0.85
7	A	1404	1404	13.74	1.77	0.50	0.67
8	A	1082	1082	0.13	3.99	0.53	0.69
9	A	889	889	0.24	2.67	0.65	0.79
10	A	789	789	1.19	15.09	0.14	0.24
11	A	372	372	1.19	0.39	0.42	0.60
12	A	95	95	0.02	0.28	0.74	0.85
13	B	3165	3165	17.86	52.77	0.75	0.86
14	B	3121	3121	38.39	88.28	0.75	0.86
15	B	3047	3047	4.80	0.47	0.75	0.86
16	B	1503	1503	23.49	0.83	0.75	0.86
17	B	1481	1481	1.27	2.25	0.75	0.86
18	B	1415	1415	73.56	1.07	0.75	0.86
19	B	1243	1243	68.32	1.81	0.75	0.86
20	B	1120	1120	2.37	0.08	0.75	0.86
21	B	898	898	5.77	3.85	0.75	0.86
22	B	531	531	14.95	2.00	0.75	0.86
23	B	482	482	0.79	1.14	0.75	0.86
24	B	133	133	0.09	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.187
O2	0.000	0.000	1.406
C3	0.000	1.296	-0.618
C4	0.000	-1.296	-0.618
H5	0.178	2.147	0.043
H6	-0.178	-2.147	0.043
H7	0.759	1.265	-1.409
H8	-0.974	1.418	-1.109
H9	-0.759	-1.265	-1.409
H10	0.974	-1.418	-1.109

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2183	1.5259	1.5259	2.1589	2.1589	2.1738	2.1546	2.1738	2.1546
O2	1.2183		2.4032	2.4032	2.5486	2.5486	3.1780	3.0472	3.1780	3.0472
C3	1.5259	2.4032		2.5922	1.0922	3.5103	1.0967	1.0980	2.7861	2.9256
C4	1.5259	2.4032	2.5922		3.5103	1.0922	2.7861	2.9256	1.0967	1.0980
H5	2.1589	2.5486	1.0922	3.5103		4.3081	1.7955	1.7853	3.8249	3.8304
H6	2.1589	2.5486	3.5103	1.0922	4.3081		3.8249	3.8304	1.7955	1.7853
H7	2.1738	3.1780	1.0967	2.7861	1.7955	3.8249		1.7659	2.9511	2.7090
H8	2.1546	3.0472	1.0980	2.9256	1.7853	3.8304	1.7659		2.7090	3.4417
H9	2.1738	3.1780	2.7861	1.0967	3.8249	1.7955	2.9511	2.7090		1.7659
H10	2.1546	3.0472	2.9256	1.0980	3.8304	1.7853	2.7090	3.4417	1.7659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.986	C1	C3	H7	110.904
C1	C3	H8	109.312	C1	C4	H6	109.986
C1	C4	H9	110.904	C1	C4	H10	109.312
O2	C1	C3	121.858	O2	C1	C4	121.858
C3	C1	C4	116.285	H5	C3	H7	110.224
H5	C3	H8	109.205	H6	C4	H9	110.224
H6	C4	H10	109.205	H7	C3	H8	107.147
H9	C4	H10	107.147

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: wB97X-D/CEP-121G*

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	0.310
2	O	-0.282
3	C	-0.608
4	C	-0.608
5	H	0.213
6	H	0.213
7	H	0.186
8	H	0.195
9	H	0.186
10	H	0.195

	x	y	z
x	4.522	-0.026	0.000
y	-0.026	5.867	0.000
z	0.000	0.000	6.299

<r²>	70.310
(<r²>)^1/2	8.385

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: wB97X-D/CEP-121G*

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)