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	hartrees
Energy at 0K	-193.089843
Energy at 298.15K	-193.095767
HF Energy	-193.089843
Nuclear repulsion energy	119.472958

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	3190	3190	3.89	65.99	0.57	0.73
2	A	3130	3130	0.01	9.98	0.75	0.86
3	A	3066	3066	5.17	324.87	0.00	0.01
4	A	1847	1847	206.50	13.05	0.60	0.75
5	A	1447	1447	28.26	11.12	0.62	0.76
6	A	1440	1440	0.07	8.02	0.75	0.86
7	A	1362	1362	17.08	0.96	0.72	0.84
8	A	1073	1073	0.03	1.68	0.18	0.30
9	A	866	866	0.00	0.29	0.69	0.82
10	A	811	811	0.91	17.06	0.10	0.18
11	A	384	384	1.79	0.58	0.65	0.79
12	A	36	36	0.00	0.18	0.75	0.86
13	B	3190	3190	8.47	51.30	0.75	0.86
14	B	3138	3138	12.61	93.63	0.75	0.86
15	B	3061	3061	0.45	0.71	0.75	0.86
16	B	1465	1465	21.20	0.01	0.75	0.86
17	B	1434	1434	0.06	0.82	0.75	0.86
18	B	1382	1382	91.38	0.17	0.75	0.86
19	B	1245	1245	42.71	4.23	0.75	0.86
20	B	1106	1106	3.11	0.16	0.75	0.86
21	B	891	891	2.96	1.45	0.75	0.86
22	B	539	539	16.74	1.31	0.75	0.86
23	B	491	491	0.45	0.39	0.75	0.86
24	B	144	144	0.10	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.184
O2	0.000	0.000	1.394
C3	0.000	1.287	-0.612
C4	0.000	-1.287	-0.612
H5	0.019	2.142	0.067
H6	-0.019	-2.142	0.067
H7	0.871	1.313	-1.279
H8	-0.895	1.329	-1.247
H9	-0.871	-1.313	-1.279
H10	0.895	-1.329	-1.247

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2102	1.5128	1.5128	2.1457	2.1457	2.1500	2.1478	2.1500	2.1478
O2	1.2102		2.3831	2.3831	2.5205	2.5205	3.1031	3.0888	3.1031	3.0888
C3	1.5128	2.3831		2.5734	1.0921	3.4956	1.0977	1.0978	2.8214	2.8363
C4	1.5128	2.3831	2.5734		3.4956	1.0921	2.8214	2.8363	1.0977	1.0978
H5	2.1457	2.5205	1.0921	3.4956		4.2850	1.7959	1.7948	3.8132	3.8132
H6	2.1457	2.5205	3.4956	1.0921	4.2850		3.8132	3.8132	1.7959	1.7948
H7	2.1500	3.1031	1.0977	2.8214	1.7959	3.8132		1.7657	3.1503	2.6417
H8	2.1478	3.0888	1.0978	2.8363	1.7948	3.8132	1.7657		2.6417	3.2038
H9	2.1500	3.1031	2.8214	1.0977	3.8132	1.7959	3.1503	2.6417		1.7657
H10	2.1478	3.0888	2.8363	1.0978	3.8132	1.7948	2.6417	3.2038	1.7657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.865	C1	C3	H7	109.876
C1	C3	H8	109.689	C1	C4	H6	109.865
C1	C4	H9	109.876	C1	C4	H10	109.689
O2	C1	C3	121.733	O2	C1	C4	121.733
C3	C1	C4	116.534	H5	C3	H7	110.204
H5	C3	H8	110.088	H6	C4	H9	110.204
H6	C4	H10	110.088	H7	C3	H8	107.078
H9	C4	H10	107.078

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: M06-2X/daug-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	-0.807
2	O	-0.880
3	C	1.504
4	C	1.504
5	H	-0.434
6	H	-0.434
7	H	-0.111
8	H	-0.116
9	H	-0.111
10	H	-0.116

	x	y	z
x	5.071	-0.003	0.000
y	-0.003	6.772	0.000
z	0.000	0.000	6.859

<r²>	81.853
(<r²>)^1/2	9.047

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: M06-2X/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)