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	hartrees
Energy at 0K	-192.049212
Energy at 298.15K	-192.055345
HF Energy	-192.049212
Nuclear repulsion energy	120.544546

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	3276	2976	13.35	71.82	0.51	0.68
2	A	3212	2918	0.00	7.99	0.75	0.86
3	A	3169	2879	12.26	283.61	0.01	0.02
4	A	1982	1800	260.38	12.57	0.68	0.81
5	A	1587	1441	26.72	11.58	0.68	0.81
6	A	1586	1441	0.12	9.56	0.75	0.86
7	A	1519	1380	9.16	1.37	0.71	0.83
8	A	1179	1071	0.52	2.51	0.32	0.49
9	A	966	878	0.00	0.62	0.75	0.86
10	A	838	761	0.21	16.25	0.12	0.21
11	A	402	365	1.90	0.37	0.52	0.68
12	A	49	44	0.00	0.04	0.75	0.86
13	B	3274	2974	18.81	49.82	0.75	0.86
14	B	3222	2927	36.27	93.85	0.75	0.86
15	B	3161	2872	2.30	0.29	0.75	0.86
16	B	1608	1461	17.51	0.00	0.75	0.86
17	B	1578	1434	0.15	0.61	0.75	0.86
18	B	1528	1388	49.94	0.00	0.75	0.86
19	B	1337	1215	69.94	2.34	0.75	0.86
20	B	1229	1116	2.74	0.30	0.75	0.86
21	B	968	879	5.42	2.10	0.75	0.86
22	B	578	525	22.08	1.46	0.75	0.86
23	B	534	485	2.23	0.84	0.75	0.86
24	B	150	136	0.39	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.189
O2	0.000	0.000	1.374
C3	0.000	1.285	-0.605
C4	0.000	-1.285	-0.605
H5	-0.001	2.132	0.063
H6	0.001	-2.132	0.063
H7	0.874	1.326	-1.246
H8	-0.872	1.325	-1.248
H9	-0.874	-1.326	-1.246
H10	0.872	-1.325	-1.248

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.1851	1.5108	1.5108	2.1356	2.1356	2.1400	2.1402	2.1400	2.1402
O2	1.1851		2.3600	2.3600	2.5030	2.5030	3.0636	3.0645	3.0636	3.0645
C3	1.5108	2.3600		2.5703	1.0785	3.4817	1.0840	1.0840	2.8267	2.8258
C4	1.5108	2.3600	2.5703		3.4817	1.0785	2.8267	2.8258	1.0840	1.0840
H5	2.1356	2.5030	1.0785	3.4817		4.2637	1.7685	1.7685	3.7985	3.7985
H6	2.1356	2.5030	3.4817	1.0785	4.2637		3.7985	3.7985	1.7685	1.7685
H7	2.1400	3.0636	1.0840	2.8267	1.7685	3.7985		1.7456	3.1753	2.6505
H8	2.1402	3.0645	1.0840	2.8258	1.7685	3.7985	1.7456		2.6505	3.1720
H9	2.1400	3.0636	2.8267	1.0840	3.7985	1.7685	3.1753	2.6505		1.7456
H10	2.1402	3.0645	2.8258	1.0840	3.7985	1.7685	2.6505	3.1720	1.7456

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.012	C1	C3	H7	110.034
C1	C3	H8	110.046	C1	C4	H6	110.012
C1	C4	H9	110.034	C1	C4	H10	110.046
O2	C1	C3	121.719	O2	C1	C4	121.719
C3	C1	C4	116.561	H5	C3	H7	109.725
H5	C3	H8	109.731	H6	C4	H9	109.725
H6	C4	H10	109.731	H7	C3	H8	107.250
H9	C4	H10	107.250

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: HF/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	0.383
2	O	-0.399
3	C	-0.255
4	C	-0.255
5	H	0.127
6	H	0.127
7	H	0.068
8	H	0.068
9	H	0.068
10	H	0.068

<r²>	80.970
(<r²>)^1/2	8.998

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: HF/cc-pVQZ

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)