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	hartrees
Energy at 0K	-192.720546
Energy at 298.15K	-192.727051
HF Energy	-191.960092
Nuclear repulsion energy	120.998460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3935	3935	34.29
2	A'	3343	3343	4.82
3	A'	3238	3238	2.30
4	A'	3236	3236	10.36
5	A'	3128	3128	9.87
6	A'	1792	1792	120.39
7	A'	1539	1539	6.44
8	A'	1498	1498	0.62
9	A'	1459	1459	41.62
10	A'	1416	1416	2.84
11	A'	1254	1254	150.46
12	A'	1056	1056	26.62
13	A'	1011	1011	7.03
14	A'	891	891	5.38
15	A'	488	488	18.53
16	A'	410	410	1.39
17	A"	3200	3200	8.14
18	A"	1523	1523	6.60
19	A"	1103	1103	0.95
20	A"	849	849	59.22
21	A"	758	758	1.32
22	A"	524	524	0.25
23	A"	442	442	109.84
24	A"	194	194	1.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.867	-1.117	0.000
C2	0.000	0.099	0.000
C3	0.443	1.351	0.000
O4	-1.314	-0.250	0.000
H5	1.918	-0.847	0.000
H6	0.653	-1.725	0.878
H7	0.653	-1.725	-0.878
H8	1.499	1.557	0.000
H9	-0.231	2.196	0.000
H10	-1.842	0.547	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4928	2.5044	2.3461	1.0858	1.0892	1.0892	2.7480	3.4903	3.1787
C2	1.4928		1.3287	1.3591	2.1389	2.1270	2.1270	2.0918	2.1104	1.8955
C3	2.5044	1.3287		2.3769	2.6479	3.2063	3.2063	1.0764	1.0806	2.4219
O4	2.3461	1.3591	2.3769		3.2866	2.6104	2.6104	3.3436	2.6755	0.9566
H5	1.0858	2.1389	2.6479	3.2866		1.7726	1.7726	2.4408	3.7260	4.0104
H6	1.0892	2.1270	3.2063	2.6104	1.7726		1.7558	3.5016	4.1148	3.4870
H7	1.0892	2.1270	3.2063	2.6104	1.7726	1.7558		3.5016	4.1148	3.4870
H8	2.7480	2.0918	1.0764	3.3436	2.4408	3.5016	3.5016		1.8445	3.4904
H9	3.4903	2.1104	1.0806	2.6755	3.7260	4.1148	4.1148	1.8445		2.3053
H10	3.1787	1.8955	2.4219	0.9566	4.0104	3.4870	3.4870	3.4904	2.3053

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.046	C1	C2	O4	110.611
C2	C1	H5	111.112	C2	C1	H6	109.940
C2	C1	H7	109.940	C2	C3	H8	120.493
C2	C3	H9	121.973	C2	O4	H10	108.638
C3	C2	O4	124.344	H5	C1	H6	109.178
H5	C1	H7	109.178	H6	C1	H7	107.412
H8	C3	H9	117.534

All results from a given calculation for C₃H₆O (Acetone enol)

using model chemistry: MP3=FULL/6-31G(2df,p)

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 C3H6O (Acetone enol)

using model chemistry: MP3=FULL/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₆O (Acetone enol)