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	hartrees
Energy at 0K	-193.064026
Energy at 298.15K	-193.070490
HF Energy	-192.803741
Nuclear repulsion energy	120.762468

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3819	3650	33.35
2	A'	3272	3127	7.50
3	A'	3176	3036	4.18
4	A'	3163	3023	13.21
5	A'	3064	2929	16.37
6	A'	1726	1650	142.75
7	A'	1508	1442	8.50
8	A'	1469	1404	1.98
9	A'	1427	1364	31.62
10	A'	1375	1314	13.74
11	A'	1212	1159	140.64
12	A'	1032	986	33.72
13	A'	989	946	13.70
14	A'	870	832	5.62
15	A'	483	462	18.23
16	A'	412	394	1.37
17	A"	3118	2980	11.97
18	A"	1490	1425	7.62
19	A"	1084	1036	0.28
20	A"	825	789	70.32
21	A"	735	703	1.19
22	A"	512	489	0.41
23	A"	440	421	100.16
24	A"	192	184	1.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.919	-1.077	0.000
C2	0.000	0.096	0.000
C3	0.380	1.373	0.000
O4	-1.305	-0.311	0.000
H5	1.956	-0.757	0.000
H6	0.736	-1.695	0.877
H7	0.736	-1.695	-0.877
H8	1.425	1.630	0.000
H9	-0.338	2.179	0.000
H10	-1.872	0.467	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4901	2.5085	2.3519	1.0847	1.0889	1.0889	2.7532	3.4904	3.1890
C2	1.4901		1.3324	1.3669	2.1336	2.1262	2.1262	2.0932	2.1104	1.9080
C3	2.5085	1.3324		2.3825	2.6494	3.2111	3.2111	1.0756	1.0799	2.4277
O4	2.3519	1.3669	2.3825		3.2907	2.6174	2.6174	3.3492	2.6713	0.9623
H5	1.0847	2.1336	2.6494	3.2907		1.7710	1.7710	2.4450	3.7262	4.0181
H6	1.0889	2.1262	3.2111	2.6174	1.7710		1.7548	3.5068	4.1153	3.4991
H7	1.0889	2.1262	3.2111	2.6174	1.7710	1.7548		3.5068	4.1153	3.4991
H8	2.7532	2.0932	1.0756	3.3492	2.4450	3.5068	3.5068		1.8469	3.4958
H9	3.4904	2.1104	1.0799	2.6713	3.7262	4.1153	4.1153	1.8469		2.2990
H10	3.1890	1.9080	2.4277	0.9623	4.0181	3.4991	3.4991	3.4958	2.2990

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.337	C1	C2	O4	110.745
C2	C1	H5	110.942	C2	C1	H6	110.089
C2	C1	H7	110.089	C2	C3	H8	120.373
C2	C3	H9	121.700	C2	O4	H10	108.765
C3	C2	O4	123.918	H5	C1	H6	109.134
H5	C1	H7	109.134	H6	C1	H7	107.374
H8	C3	H9	117.927

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

using model chemistry: B2PLYP=FULL/cc-pVTZ

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: B2PLYP=FULL/cc-pVTZ

States and conformations

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