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	hartrees
Energy at 0K	-193.181614
Energy at 298.15K	-193.187493
HF Energy	-193.181614
Nuclear repulsion energy	119.009538

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	3152	3059	6.77	66.71	0.55	0.71
2	A	3088	2996	0.28	13.72	0.71	0.83
3	A	3033	2944	7.76	322.26	0.00	0.01
4	A	1776	1724	192.68	13.44	0.61	0.75
5	A	1442	1399	25.37	11.70	0.61	0.76
6	A	1436	1394	3.07	9.44	0.74	0.85
7	A	1363	1323	18.01	1.55	0.63	0.77
8	A	1071	1039	0.00	1.84	0.14	0.24
9	A	867	841	0.02	0.29	0.43	0.61
10	A	790	766	1.45	16.41	0.11	0.19
11	A	381	369	1.83	0.70	0.61	0.76
12	A	33	32	0.00	0.24	0.75	0.86
13	B	3151	3058	12.08	53.38	0.75	0.86
14	B	3095	3003	18.56	95.10	0.75	0.86
15	B	3027	2937	1.09	2.32	0.75	0.86
16	B	1461	1417	18.58	0.03	0.75	0.86
17	B	1430	1388	0.26	1.12	0.75	0.86
18	B	1370	1329	67.27	0.01	0.75	0.86
19	B	1232	1195	59.15	5.42	0.75	0.86
20	B	1097	1065	2.43	0.19	0.75	0.86
21	B	884	858	6.95	1.61	0.75	0.86
22	B	531	516	15.07	1.14	0.75	0.86
23	B	489	475	0.56	0.38	0.75	0.86
24	B	137	133	0.08	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.182
O2	0.000	0.000	1.399
C3	0.000	1.292	-0.613
C4	0.000	-1.292	-0.613
H5	0.069	2.150	0.065
H6	-0.069	-2.150	0.065
H7	0.839	1.306	-1.325
H8	-0.924	1.364	-1.207
H9	-0.839	-1.306	-1.325
H10	0.924	-1.364	-1.207

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2174	1.5169	1.5169	2.1539	2.1539	2.1633	2.1551	2.1633	2.1551
O2	1.2174		2.3911	2.3911	2.5312	2.5312	3.1353	3.0837	3.1353	3.0837
C3	1.5169	2.3911		2.5843	1.0948	3.5084	1.1004	1.1009	2.8219	2.8746
C4	1.5169	2.3911	2.5843		3.5084	1.0948	2.8219	2.8746	1.1004	1.1009
H5	2.1539	2.5312	1.0948	3.5084		4.3014	1.7984	1.7942	3.8337	3.8336
H6	2.1539	2.5312	3.5084	1.0948	4.3014		3.8337	3.8336	1.7984	1.7942
H7	2.1633	3.1353	1.1004	2.8219	1.7984	3.8337		1.7672	3.1049	2.6745
H8	2.1551	3.0837	1.1009	2.8746	1.7942	3.8336	1.7672		2.6745	3.2950
H9	2.1633	3.1353	2.8219	1.1004	3.8337	1.7984	3.1049	2.6745		1.7672
H10	2.1551	3.0837	2.8746	1.1009	3.8336	1.7942	2.6745	3.2950	1.7672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.071	C1	C3	H7	110.485
C1	C3	H8	109.805	C1	C4	H6	110.071
C1	C4	H9	110.485	C1	C4	H10	109.805
O2	C1	C3	121.587	O2	C1	C4	121.587
C3	C1	C4	116.826	H5	C3	H7	110.023
H5	C3	H8	109.604	H6	C4	H9	110.023
H6	C4	H10	109.604	H7	C3	H8	106.796
H9	C4	H10	106.796

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B3LYPultrafine/aug-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	0.140
2	O	-0.508
3	C	0.810
4	C	0.810
5	H	-0.305
6	H	-0.305
7	H	-0.168
8	H	-0.153
9	H	-0.168
10	H	-0.153

	x	y	z
x	5.118	-0.014	0.000
y	-0.014	6.985	0.000
z	0.000	0.000	7.082

<r²>	82.567
(<r²>)^1/2	9.087

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)