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	hartrees
Energy at 0K	-193.128649
Energy at 298.15K	-193.134451
HF Energy	-193.128649
Nuclear repulsion energy	119.110620

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	3095	3095	9.12	70.38	0.55	0.71
2	A	3031	3031	0.28	14.99	0.71	0.83
3	A	2980	2980	9.30	338.95	0.00	0.01
4	A	1732	1732	185.93	13.37	0.56	0.72
5	A	1442	1442	27.41	11.64	0.59	0.74
6	A	1434	1434	2.11	8.80	0.74	0.85
7	A	1353	1353	20.88	2.03	0.52	0.69
8	A	1061	1061	0.02	1.79	0.12	0.22
9	A	860	860	0.01	0.18	0.43	0.61
10	A	763	763	2.79	16.36	0.11	0.20
11	A	379	379	1.56	0.76	0.58	0.74
12	A	25	25	0.00	0.27	0.75	0.86
13	B	3093	3093	15.72	56.16	0.75	0.86
14	B	3038	3038	20.93	97.55	0.75	0.86
15	B	2973	2973	2.07	3.55	0.75	0.86
16	B	1459	1459	17.67	0.06	0.75	0.86
17	B	1431	1431	0.44	1.22	0.75	0.86
18	B	1350	1350	49.83	0.16	0.75	0.86
19	B	1201	1201	78.05	7.11	0.75	0.86
20	B	1090	1090	2.14	0.15	0.75	0.86
21	B	861	861	13.05	1.82	0.75	0.86
22	B	525	525	11.73	1.24	0.75	0.86
23	B	479	479	0.34	0.28	0.75	0.86
24	B	128	128	0.04	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.189
O2	0.000	0.000	1.404
C3	0.000	1.288	-0.616
C4	0.000	-1.288	-0.616
H5	0.062	2.151	0.049
H6	-0.062	-2.151	0.049
H7	0.838	1.298	-1.322
H8	-0.916	1.351	-1.215
H9	-0.838	-1.298	-1.322
H10	0.916	-1.351	-1.215

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2148	1.5188	1.5188	2.1560	2.1560	2.1607	2.1527	2.1607	2.1527
O2	1.2148		2.3952	2.3952	2.5425	2.5425	3.1327	3.0854	3.1327	3.0854
C3	1.5188	2.3952		2.5767	1.0902	3.5030	1.0959	1.0964	2.8089	2.8574
C4	1.5188	2.3952	2.5767		3.5030	1.0902	2.8089	2.8574	1.0959	1.0964
H5	2.1560	2.5425	1.0902	3.5030		4.3028	1.7907	1.7869	3.8185	3.8192
H6	2.1560	2.5425	3.5030	1.0902	4.3028		3.8185	3.8192	1.7907	1.7869
H7	2.1607	3.1327	1.0959	2.8089	1.7907	3.8185		1.7583	3.0901	2.6524
H8	2.1527	3.0854	1.0964	2.8574	1.7869	3.8192	1.7583		2.6524	3.2648
H9	2.1607	3.1327	2.8089	1.0959	3.8185	1.7907	3.0901	2.6524		1.7583
H10	2.1527	3.0854	2.8574	1.0964	3.8192	1.7869	2.6524	3.2648	1.7583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.372	C1	C3	H7	110.406
C1	C3	H8	109.747	C1	C4	H6	110.372
C1	C4	H9	110.406	C1	C4	H10	109.747
O2	C1	C3	121.977	O2	C1	C4	121.977
C3	C1	C4	116.045	H5	C3	H7	109.993
H5	C3	H8	109.605	H6	C4	H9	109.993
H6	C4	H10	109.605	H7	C3	H8	106.645
H9	C4	H10	106.645

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B97D3/aug-cc-pVQZ

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	0.569
2	O	-0.554
3	C	-0.718
4	C	-0.718
5	H	0.277
6	H	0.277
7	H	0.219
8	H	0.214
9	H	0.219
10	H	0.214

	x	y	z
x	5.220	-0.013	0.000
y	-0.013	7.301	0.000
z	0.000	0.000	7.239

<r²>	82.332
(<r²>)^1/2	9.074

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B97D3/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)