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	hartrees
Energy at 0K	-192.963475
Energy at 298.15K	-192.969254
HF Energy	-192.963475
Nuclear repulsion energy	118.729673

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	3089	3061	8.12	76.28	0.60	0.75
2	A	3028	3001	0.27	16.81	0.73	0.84
3	A	2972	2945	5.84	264.31	0.01	0.01
4	A	1746	1731	158.08	6.52	0.61	0.76
5	A	1419	1406	27.07	21.71	0.67	0.80
6	A	1413	1400	2.32	21.58	0.75	0.86
7	A	1324	1312	22.68	2.46	0.74	0.85
8	A	1042	1033	0.01	3.06	0.44	0.61
9	A	841	833	0.01	1.13	0.70	0.82
10	A	767	760	2.08	11.62	0.15	0.26
11	A	368	364	1.11	0.66	0.42	0.59
12	A	32	31	0.01	0.11	0.75	0.86
13	B	3088	3060	11.72	63.87	0.75	0.86
14	B	3035	3007	18.89	107.60	0.75	0.86
15	B	2965	2938	1.77	2.27	0.75	0.86
16	B	1436	1423	23.52	0.27	0.75	0.86
17	B	1407	1394	1.11	1.85	0.75	0.86
18	B	1327	1315	79.78	4.23	0.75	0.86
19	B	1193	1182	71.28	2.22	0.75	0.86
20	B	1072	1062	3.23	0.04	0.75	0.86
21	B	848	841	9.42	2.16	0.75	0.86
22	B	519	514	12.55	2.38	0.75	0.86
23	B	472	468	0.04	0.84	0.75	0.86
24	B	132	130	0.19	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	1.405
C3	0.000	1.292	-0.617
C4	0.000	-1.292	-0.617
H5	0.071	2.150	0.063
H6	-0.071	-2.150	0.063
H7	0.837	1.310	-1.333
H8	-0.926	1.370	-1.210
H9	-0.837	-1.310	-1.333
H10	0.926	-1.370	-1.210

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2194	1.5213	1.5213	2.1547	2.1547	2.1736	2.1642	2.1736	2.1642
O2	1.2194		2.3997	2.3997	2.5357	2.5357	3.1492	3.0945	3.1492	3.0945
C3	1.5213	2.3997		2.5845	1.0966	3.5094	1.1022	1.1028	2.8256	2.8803
C4	1.5213	2.3997	2.5845		3.5094	1.0966	2.8256	2.8803	1.1022	1.1028
H5	2.1547	2.5357	1.0966	3.5094		4.3023	1.8007	1.7959	3.8397	3.8392
H6	2.1547	2.5357	3.5094	1.0966	4.3023		3.8397	3.8392	1.8007	1.7959
H7	2.1736	3.1492	1.1022	2.8256	1.8007	3.8397		1.7684	3.1083	2.6835
H8	2.1642	3.0945	1.1028	2.8803	1.7959	3.8392	1.7684		2.6835	3.3067
H9	2.1736	3.1492	2.8256	1.1022	3.8397	1.8007	3.1083	2.6835		1.7684
H10	2.1642	3.0945	2.8803	1.1028	3.8392	1.7959	2.6835	3.3067	1.7684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.718	C1	C3	H7	110.884
C1	C3	H8	110.101	C1	C4	H6	109.718
C1	C4	H9	110.884	C1	C4	H10	110.101
O2	C1	C3	121.847	O2	C1	C4	121.847
C3	C1	C4	116.307	H5	C3	H7	109.963
H5	C3	H8	109.477	H6	C4	H9	109.963
H6	C4	H10	109.477	H7	C3	H8	106.646
H9	C4	H10	106.646

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: PBEPBE/6-311G**

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	0.143
2	O	-0.259
3	C	-0.361
4	C	-0.361
5	H	0.145
6	H	0.145
7	H	0.135
8	H	0.139
9	H	0.135
10	H	0.139

	x	y	z
x	4.460	-0.007	0.000
y	-0.007	6.366	0.000
z	0.000	0.000	6.320

<r²>	82.657
(<r²>)^1/2	9.092

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)