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	hartrees
Energy at 0K	-193.135562
Energy at 298.15K	-193.141480
HF Energy	-193.135562
Nuclear repulsion energy	119.527351

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	3159	3043	8.04	73.04	0.61	0.76
2	A	3101	2987	0.75	18.91	0.69	0.81
3	A	3041	2929	5.41	250.38	0.01	0.02
4	A	1820	1753	180.98	7.54	0.66	0.80
5	A	1463	1409	20.91	19.47	0.69	0.81
6	A	1458	1404	8.30	19.33	0.74	0.85
7	A	1373	1322	20.89	2.07	0.70	0.83
8	A	1077	1037	0.00	3.06	0.46	0.63
9	A	873	841	0.08	1.41	0.65	0.79
10	A	791	762	1.41	11.82	0.15	0.26
11	A	375	362	1.28	0.47	0.45	0.62
12	A	59	57	0.03	0.13	0.75	0.86
13	B	3158	3041	11.08	58.97	0.75	0.86
14	B	3107	2992	19.38	98.73	0.75	0.86
15	B	3035	2923	1.65	1.15	0.75	0.86
16	B	1480	1426	23.80	0.44	0.75	0.86
17	B	1452	1399	1.14	1.90	0.75	0.86
18	B	1380	1329	82.23	2.60	0.75	0.86
19	B	1235	1190	69.46	1.68	0.75	0.86
20	B	1111	1070	4.16	0.12	0.75	0.86
21	B	884	852	6.98	2.26	0.75	0.86
22	B	535	516	14.79	2.20	0.75	0.86
23	B	488	470	0.22	0.92	0.75	0.86
24	B	131	126	0.06	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	1.393
C3	0.000	1.287	-0.612
C4	0.000	-1.287	-0.612
H5	0.122	2.136	0.059
H6	-0.122	-2.136	0.059
H7	0.796	1.283	-1.363
H8	-0.947	1.386	-1.153
H9	-0.796	-1.283	-1.363
H10	0.947	-1.386	-1.153

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2081	1.5134	1.5134	2.1431	2.1431	2.1628	2.1469	2.1628	2.1469
O2	1.2081		2.3824	2.3824	2.5212	2.5212	3.1429	3.0498	3.1429	3.0498
C3	1.5134	2.3824		2.5730	1.0895	3.4897	1.0944	1.0955	2.7933	2.8868
C4	1.5134	2.3824	2.5730		3.4897	1.0895	2.7933	2.8868	1.0944	1.0955
H5	2.1431	2.5212	1.0895	3.4897		4.2788	1.7898	1.7820	3.8155	3.8151
H6	2.1431	2.5212	3.4897	1.0895	4.2788		3.8155	3.8151	1.7898	1.7820
H7	2.1628	3.1429	1.0944	2.7933	1.7898	3.8155		1.7589	3.0204	2.6822
H8	2.1469	3.0498	1.0955	2.8868	1.7820	3.8151	1.7589		2.6822	3.3580
H9	2.1628	3.1429	2.7933	1.0944	3.8155	1.7898	3.0204	2.6822		1.7589
H10	2.1469	3.0498	2.8868	1.0955	3.8151	1.7820	2.6822	3.3580	1.7589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.771	C1	C3	H7	111.049
C1	C3	H8	109.717	C1	C4	H6	109.771
C1	C4	H9	111.049	C1	C4	H10	109.717
O2	C1	C3	121.782	O2	C1	C4	121.782
C3	C1	C4	116.436	H5	C3	H7	110.084
H5	C3	H8	109.287	H6	C4	H9	110.084
H6	C4	H10	109.287	H7	C3	H8	106.876
H9	C4	H10	106.876

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B3PW91/6-311G**

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	0.175
2	O	-0.299
3	C	-0.363
4	C	-0.363
5	H	0.150
6	H	0.150
7	H	0.134
8	H	0.141
9	H	0.134
10	H	0.141

	x	y	z
x	4.317	-0.014	0.000
y	-0.014	5.941	0.000
z	0.000	0.000	6.065

<r²>	81.676
(<r²>)^1/2	9.037

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B3PW91/6-311G**

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)