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	hartrees
Energy at 0K	-189.760642
Energy at 298.15K	-189.766481
HF Energy	-189.529838
Nuclear repulsion energy	115.768070

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	3561	3165	0.52	30.81	0.74	0.85
2	A	3545	3151	0.00	4.14	0.75	0.86
3	A	3369	2994	0.13	67.57	0.01	0.01
4	A	1787	1589	7.34	5.67	0.69	0.82
5	A	1712	1522	0.00	28.07	0.75	0.86
6	A	1703	1514	9.67	25.07	0.75	0.86
7	A	1589	1412	0.76	3.14	0.68	0.81
8	A	1168	1039	3.25	6.96	0.75	0.86
9	A	1027	913	0.00	2.15	0.75	0.86
10	A	830	738	0.57	10.05	0.21	0.34
11	A	366	326	0.06	0.30	0.63	0.77
12	A	112	99	0.00	0.03	0.75	0.86
13	B	3560	3164	0.77	21.98	0.75	0.86
14	B	3546	3152	1.70	44.91	0.75	0.86
15	B	3368	2994	0.00	1.21	0.75	0.86
16	B	1719	1528	5.18	1.43	0.75	0.86
17	B	1715	1525	0.01	0.05	0.75	0.86
18	B	1584	1408	3.17	4.50	0.75	0.86
19	B	1320	1173	79.67	0.56	0.75	0.86
20	B	1200	1067	3.50	0.75	0.75	0.86
21	B	1019	906	0.99	4.44	0.75	0.86
22	B	507	450	8.04	1.79	0.75	0.86
23	B	472	420	0.10	0.72	0.75	0.86
24	B	151	134	0.00	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.199
O2	0.000	0.000	1.463
C3	0.000	1.320	-0.646
C4	0.000	-1.320	-0.646
H5	0.000	2.201	0.017
H6	-0.000	-2.201	0.017
H7	0.893	1.357	-1.294
H8	-0.894	1.357	-1.293
H9	-0.893	-1.357	-1.294
H10	0.894	-1.357	-1.293

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2631	1.5675	1.5675	2.2082	2.2082	2.2065	2.2065	2.2065	2.2065
O2	1.2631		2.4879	2.4879	2.6330	2.6330	3.1994	3.1993	3.1994	3.1993
C3	1.5675	2.4879		2.6392	1.1029	3.5822	1.1037	1.1037	2.8950	2.8951
C4	1.5675	2.4879	2.6392		3.5822	1.1029	2.8950	2.8951	1.1037	1.1037
H5	2.2082	2.6330	1.1029	3.5822		4.4012	1.7964	1.7964	3.8952	3.8952
H6	2.2082	2.6330	3.5822	1.1029	4.4012		3.8952	3.8952	1.7964	1.7964
H7	2.2065	3.1994	1.1037	2.8950	1.7964	3.8952		1.7869	3.2493	2.7141
H8	2.2065	3.1993	1.1037	2.8951	1.7964	3.8952	1.7869		2.7141	3.2497
H9	2.2065	3.1994	2.8950	1.1037	3.8952	1.7964	3.2493	2.7141		1.7869
H10	2.2065	3.1993	2.8951	1.1037	3.8952	1.7964	2.7141	3.2497	1.7869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.356	C1	C3	H7	110.178
C1	C3	H8	110.176	C1	C4	H6	110.356
C1	C4	H9	110.178	C1	C4	H10	110.176
O2	C1	C3	122.663	O2	C1	C4	122.663
C3	C1	C4	114.674	H5	C3	H7	108.998
H5	C3	H8	108.996	H6	C4	H9	108.998
H6	C4	H10	108.996	H7	C3	H8	108.087
H9	C4	H10	108.087

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: MP2=FULL/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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All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: MP2=FULL/STO-3G

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)