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	hartrees
Energy at 0K	-192.843055
Energy at 298.15K	-192.849555
HF Energy	-192.015101
Nuclear repulsion energy	121.014681

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3825	3639	41.61
2	A'	3292	3132	4.12
3	A'	3203	3047	3.28
4	A'	3189	3034	8.33
5	A'	3087	2937	11.84
6	A'	1739	1654	127.45
7	A'	1519	1445	9.84
8	A'	1474	1403	0.99
9	A'	1426	1357	39.53
10	A'	1373	1307	18.14
11	A'	1212	1153	136.00
12	A'	1036	986	35.16
13	A'	989	941	10.81
14	A'	883	840	8.12
15	A'	481	458	17.76
16	A'	411	391	1.27
17	A"	3156	3003	5.97
18	A"	1504	1431	8.13
19	A"	1088	1035	0.00
20	A"	847	806	63.59
21	A"	743	707	0.08
22	A"	517	492	1.98
23	A"	443	422	97.09
24	A"	202	193	1.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.920	-1.068	0.000
C2	0.000	0.095	0.000
C3	0.374	1.374	0.000
O4	-1.300	-0.319	0.000
H5	1.953	-0.738	0.000
H6	0.741	-1.684	0.878
H7	0.741	-1.684	-0.878
H8	1.419	1.624	0.000
H9	-0.348	2.174	0.000
H10	-1.871	0.456	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4828	2.5015	2.3433	1.0845	1.0877	1.0877	2.7375	3.4809	3.1802
C2	1.4828		1.3322	1.3647	2.1237	2.1176	2.1176	2.0860	2.1077	1.9057
C3	2.5015	1.3322		2.3813	2.6368	3.2019	3.2019	1.0743	1.0784	2.4260
O4	2.3433	1.3647	2.3813		3.2806	2.6075	2.6075	3.3424	2.6686	0.9628
H5	1.0845	2.1237	2.6368	3.2806		1.7708	1.7708	2.4219	3.7119	4.0068
H6	1.0877	2.1176	3.2019	2.6075	1.7708		1.7567	3.4888	4.1034	3.4889
H7	1.0877	2.1176	3.2019	2.6075	1.7708	1.7567		3.4888	4.1034	3.4889
H8	2.7375	2.0860	1.0743	3.3424	2.4219	3.4888	3.4888		1.8510	3.4916
H9	3.4809	2.1077	1.0784	2.6686	3.7119	4.1034	4.1034	1.8510		2.2957
H10	3.1802	1.9057	2.4260	0.9628	4.0068	3.4889	3.4889	3.4916	2.2957

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.317	C1	C2	O4	110.685
C2	C1	H5	110.674	C2	C1	H6	109.980
C2	C1	H7	109.980	C2	C3	H8	119.803
C2	C3	H9	121.588	C2	O4	H10	108.700
C3	C2	O4	123.998	H5	C1	H6	109.219
H5	C1	H7	109.219	H6	C1	H7	107.710
H8	C3	H9	118.609

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

using model chemistry: MP2=FULL/aug-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: MP2=FULL/aug-cc-pVTZ

States and conformations

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