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	hartrees
Energy at 0K	-190.655943
Energy at 298.15K	-190.661758
HF Energy	-190.655943
Nuclear repulsion energy	116.830469

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	3543	3114	0.24	32.26	0.74	0.85
2	A	3514	3089	0.00	5.36	0.75	0.86
3	A	3350	2944	0.13	82.71	0.00	0.01
4	A	1903	1672	30.02	2.25	0.19	0.32
5	A	1673	1470	13.78	32.08	0.74	0.85
6	A	1669	1467	0.00	27.88	0.75	0.86
7	A	1550	1362	5.26	4.55	0.54	0.70
8	A	1158	1018	4.13	7.20	0.73	0.84
9	A	995	874	0.00	1.84	0.75	0.86
10	A	827	727	0.19	8.74	0.20	0.34
11	A	370	325	0.58	0.32	0.62	0.77
12	A	103	91	0.00	0.05	0.75	0.86
13	B	3542	3113	0.12	24.71	0.75	0.86
14	B	3516	3091	0.02	51.26	0.75	0.86
15	B	3347	2942	1.70	0.09	0.75	0.86
16	B	1678	1475	12.28	1.12	0.75	0.86
17	B	1672	1470	0.08	0.18	0.75	0.86
18	B	1542	1356	14.65	5.97	0.75	0.86
19	B	1302	1145	87.01	0.08	0.75	0.86
20	B	1179	1036	8.36	0.30	0.75	0.86
21	B	992	871	1.14	2.99	0.75	0.86
22	B	510	449	7.45	1.82	0.75	0.86
23	B	485	426	0.03	0.97	0.75	0.86
24	B	151	133	0.03	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.202
O2	0.000	0.000	1.449
C3	0.000	1.306	-0.641
C4	0.000	-1.306	-0.641
H5	-0.000	2.184	0.016
H6	0.000	-2.184	0.016
H7	0.889	1.337	-1.286
H8	-0.889	1.337	-1.286
H9	-0.889	-1.337	-1.286
H10	0.889	-1.337	-1.286

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2466	1.5543	1.5543	2.1918	2.1918	2.1891	2.1891	2.1891	2.1891
O2	1.2466		2.4641	2.4641	2.6120	2.6120	3.1713	3.1714	3.1713	3.1714
C3	1.5543	2.4641		2.6113	1.0967	3.5508	1.0987	1.0987	2.8617	2.8615
C4	1.5543	2.4641	2.6113		3.5508	1.0967	2.8617	2.8615	1.0987	1.0987
H5	2.1918	2.6120	1.0967	3.5508		4.3678	1.7897	1.7897	3.8575	3.8575
H6	2.1918	2.6120	3.5508	1.0967	4.3678		3.8575	3.8575	1.7897	1.7897
H7	2.1891	3.1713	1.0987	2.8617	1.7897	3.8575		1.7775	3.2108	2.6735
H8	2.1891	3.1714	1.0987	2.8615	1.7897	3.8575	1.7775		2.6735	3.2102
H9	2.1891	3.1713	2.8617	1.0987	3.8575	1.7897	3.2108	2.6735		1.7775
H10	2.1891	3.1714	2.8615	1.0987	3.8575	1.7897	2.6735	3.2102	1.7775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.353	C1	C3	H7	110.022
C1	C3	H8	110.022	C1	C4	H6	110.353
C1	C4	H9	110.022	C1	C4	H10	110.022
O2	C1	C3	122.854	O2	C1	C4	122.854
C3	C1	C4	114.292	H5	C3	H7	109.212
H5	C3	H8	109.212	H6	C4	H9	109.212
H6	C4	H10	109.212	H7	C3	H8	107.975
H9	C4	H10	107.975

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: mPW1PW91/STO-3G

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	0.163
2	O	-0.184
3	C	-0.256
4	C	-0.256
5	H	0.091
6	H	0.091
7	H	0.088
8	H	0.088
9	H	0.088
10	H	0.088

<r²>	83.438
(<r²>)^1/2	9.134

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: mPW1PW91/STO-3G

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)