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	hartrees
Energy at 0K	-193.157429
Energy at 298.15K	-193.163330
HF Energy	-193.157429
Nuclear repulsion energy	119.741536

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	3178	3040	7.72	71.83	0.62	0.76
2	A	3120	2985	0.35	14.42	0.72	0.84
3	A	3059	2927	5.39	247.62	0.01	0.01
4	A	1840	1760	185.01	7.79	0.66	0.80
5	A	1470	1407	24.96	19.60	0.68	0.81
6	A	1465	1402	4.41	19.06	0.74	0.85
7	A	1380	1321	20.67	2.00	0.68	0.81
8	A	1083	1036	0.00	3.04	0.47	0.64
9	A	877	839	0.04	1.40	0.70	0.82
10	A	800	765	1.23	11.86	0.15	0.26
11	A	377	361	1.25	0.45	0.44	0.61
12	A	38	36	0.01	0.11	0.75	0.86
13	B	3177	3039	10.78	57.62	0.75	0.86
14	B	3127	2991	19.27	100.44	0.75	0.86
15	B	3053	2921	1.55	0.84	0.75	0.86
16	B	1488	1424	24.39	0.30	0.75	0.86
17	B	1459	1396	0.98	1.51	0.75	0.86
18	B	1391	1330	86.40	2.34	0.75	0.86
19	B	1245	1191	64.90	1.72	0.75	0.86
20	B	1119	1070	3.98	0.09	0.75	0.86
21	B	890	851	5.89	2.25	0.75	0.86
22	B	539	515	15.45	2.14	0.75	0.86
23	B	491	469	0.21	0.93	0.75	0.86
24	B	135	129	0.05	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.185
O2	0.000	0.000	1.391
C3	0.000	1.284	-0.611
C4	0.000	-1.284	-0.611
H5	0.085	2.134	0.063
H6	-0.085	-2.134	0.063
H7	0.823	1.294	-1.331
H8	-0.927	1.365	-1.186
H9	-0.823	-1.294	-1.331
H10	0.927	-1.365	-1.186

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2056	1.5108	1.5108	2.1394	2.1394	2.1562	2.1456	2.1562	2.1456
O2	1.2056		2.3781	2.3781	2.5151	2.5151	3.1237	3.0599	3.1237	3.0599
C3	1.5108	2.3781		2.5680	1.0880	3.4850	1.0931	1.0938	2.8003	2.8652
C4	1.5108	2.3781	2.5680		3.4850	1.0880	2.8003	2.8652	1.0931	1.0938
H5	2.1394	2.5151	1.0880	3.4850		4.2717	1.7866	1.7814	3.8102	3.8100
H6	2.1394	2.5151	3.4850	1.0880	4.2717		3.8102	3.8100	1.7866	1.7814
H7	2.1562	3.1237	1.0931	2.8003	1.7866	3.8102		1.7568	3.0668	2.6655
H8	2.1456	3.0599	1.0938	2.8652	1.7814	3.8100	1.7568		2.6655	3.3006
H9	2.1562	3.1237	2.8003	1.0931	3.8102	1.7866	3.0668	2.6655		1.7568
H10	2.1456	3.0599	2.8652	1.0938	3.8100	1.7814	2.6655	3.3006	1.7568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.746	C1	C3	H7	110.784
C1	C3	H8	109.897	C1	C4	H6	109.746
C1	C4	H9	110.784	C1	C4	H10	109.897
O2	C1	C3	121.799	O2	C1	C4	121.799
C3	C1	C4	116.403	H5	C3	H7	109.996
H5	C3	H8	109.468	H6	C4	H9	109.996
H6	C4	H10	109.468	H7	C3	H8	106.903
H9	C4	H10	106.903

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: mPW1PW91/6-311G**

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	0.178
2	O	-0.303
3	C	-0.363
4	C	-0.363
5	H	0.150
6	H	0.150
7	H	0.135
8	H	0.141
9	H	0.135
10	H	0.141

	x	y	z
x	4.293	-0.009	0.000
y	-0.009	5.871	0.000
z	0.000	0.000	6.026

<r²>	81.425
(<r²>)^1/2	9.024

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)