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	hartrees
Energy at 0K	-193.148775
Energy at 298.15K	-193.154709
HF Energy	-193.148775
Nuclear repulsion energy	119.709226

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	3179	3034	11.16	72.43	0.61	0.76
2	A	3120	2978	0.95	19.05	0.69	0.82
3	A	3062	2923	6.75	230.39	0.01	0.02
4	A	1843	1759	182.69	7.59	0.66	0.80
5	A	1489	1421	29.48	21.00	0.68	0.81
6	A	1482	1414	4.33	20.55	0.75	0.86
7	A	1399	1335	19.38	1.85	0.60	0.75
8	A	1092	1042	0.00	3.31	0.46	0.63
9	A	888	848	0.10	1.79	0.67	0.80
10	A	801	764	1.26	11.44	0.16	0.27
11	A	377	360	1.19	0.46	0.43	0.60
12	A	57	55	0.03	0.16	0.74	0.85
13	B	3178	3033	13.34	58.01	0.75	0.86
14	B	3126	2984	24.76	97.98	0.75	0.86
15	B	3056	2917	2.49	1.04	0.75	0.86
16	B	1506	1437	25.50	0.58	0.75	0.86
17	B	1480	1412	0.89	2.03	0.75	0.86
18	B	1406	1342	85.24	2.64	0.75	0.86
19	B	1250	1193	67.53	1.45	0.75	0.86
20	B	1129	1078	4.54	0.09	0.75	0.86
21	B	897	856	5.90	2.60	0.75	0.86
22	B	539	514	14.87	2.09	0.75	0.86
23	B	492	470	0.28	1.00	0.75	0.86
24	B	132	126	0.06	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	1.391
C3	0.000	1.284	-0.611
C4	0.000	-1.284	-0.611
H5	0.126	2.134	0.056
H6	-0.126	-2.134	0.056
H7	0.791	1.283	-1.365
H8	-0.947	1.390	-1.149
H9	-0.791	-1.283	-1.365
H10	0.947	-1.390	-1.149

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2054	1.5109	1.5109	2.1414	2.1414	2.1627	2.1468	2.1627	2.1468
O2	1.2054		2.3784	2.3784	2.5200	2.5200	3.1414	3.0461	3.1414	3.0461
C3	1.5109	2.3784		2.5674	1.0881	3.4843	1.0930	1.0941	2.7898	2.8866
C4	1.5109	2.3784	2.5674		3.4843	1.0881	2.7898	2.8866	1.0930	1.0941
H5	2.1414	2.5200	1.0881	3.4843		4.2750	1.7850	1.7770	3.8127	3.8131
H6	2.1414	2.5200	3.4843	1.0881	4.2750		3.8127	3.8131	1.7850	1.7770
H7	2.1627	3.1414	1.0930	2.7898	1.7850	3.8127		1.7550	3.0151	2.6859
H8	2.1468	3.0461	1.0941	2.8866	1.7770	3.8131	1.7550		2.6859	3.3631
H9	2.1627	3.1414	2.7898	1.0930	3.8127	1.7850	3.0151	2.6859		1.7550
H10	2.1468	3.0461	2.8866	1.0941	3.8131	1.7770	2.6859	3.3631	1.7550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.896	C1	C3	H7	111.297
C1	C3	H8	109.965	C1	C4	H6	109.896
C1	C4	H9	111.297	C1	C4	H10	109.965
O2	C1	C3	121.828	O2	C1	C4	121.828
C3	C1	C4	116.344	H5	C3	H7	109.844
H5	C3	H8	109.040	H6	C4	H9	109.844
H6	C4	H10	109.040	H7	C3	H8	106.727
H9	C4	H10	106.727

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	0.321
2	O	-0.303
3	C	-0.740
4	C	-0.740
5	H	0.253
6	H	0.253
7	H	0.236
8	H	0.243
9	H	0.236
10	H	0.243

	x	y	z
x	4.228	-0.017	0.000
y	-0.017	5.771	0.000
z	0.000	0.000	5.971

<r²>	81.540
(<r²>)^1/2	9.030

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)