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	hartrees
Energy at 0K	-192.563921
Energy at 298.15K	-192.570336
HF Energy	-191.952218
Nuclear repulsion energy	119.896832

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3818	3628	34.59
2	A'	3325	3161	6.21
3	A'	3224	3064	9.50
4	A'	3208	3049	4.26
5	A'	3098	2944	15.33
6	A'	1746	1659	113.67
7	A'	1491	1417	5.85
8	A'	1463	1390	2.03
9	A'	1424	1353	48.79
10	A'	1378	1310	1.45
11	A'	1227	1166	144.19
12	A'	1026	975	25.52
13	A'	982	933	5.50
14	A'	881	837	6.45
15	A'	474	450	18.92
16	A'	404	384	1.12
17	A"	3186	3028	9.88
18	A"	1472	1399	7.77
19	A"	1071	1018	0.30
20	A"	787	748	65.08
21	A"	731	695	1.62
22	A"	503	478	0.67
23	A"	451	429	106.09
24	A"	183	174	1.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.851	-1.138	0.000
C2	0.000	0.095	0.000
C3	0.473	1.359	0.000
O4	-1.329	-0.234	0.000
H5	1.919	-0.882	0.000
H6	0.625	-1.751	0.888
H7	0.625	-1.751	-0.888
H8	1.547	1.542	0.000
H9	-0.199	2.222	0.000
H10	-1.827	0.598	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4985	2.5259	2.3607	1.0979	1.1017	1.1017	2.7694	3.5205	3.1916
C2	1.4985		1.3497	1.3695	2.1533	2.1412	2.1412	2.1186	2.1361	1.8950
C3	2.5259	1.3497		2.4055	2.6671	3.2375	3.2375	1.0897	1.0940	2.4231
O4	2.3607	1.3695	2.4055		3.3122	2.6285	2.6285	3.3808	2.7030	0.9690
H5	1.0979	2.1533	2.6671	3.3122		1.7931	1.7931	2.4526	3.7579	4.0276
H6	1.1017	2.1412	3.2375	2.6285	1.7931		1.7750	3.5327	4.1530	3.5094
H7	1.1017	2.1412	3.2375	2.6285	1.7931	1.7750		3.5327	4.1530	3.5094
H8	2.7694	2.1186	1.0897	3.3808	2.4526	3.5327	3.5327		1.8745	3.5042
H9	3.5205	2.1361	1.0940	2.7030	3.7579	4.1530	4.1530	1.8745		2.2994
H10	3.1916	1.8950	2.4231	0.9690	4.0276	3.5094	3.5094	3.5042	2.2994

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.869	C1	C2	O4	110.716
C2	C1	H5	111.121	C2	C1	H6	109.936
C2	C1	H7	109.936	C2	C3	H8	120.190
C2	C3	H9	121.531	C2	O4	H10	107.017
C3	C2	O4	124.414	H5	C1	H6	109.211
H5	C1	H7	109.211	H6	C1	H7	107.341
H8	C3	H9	118.279

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

using model chemistry: MP2=FULL/cc-pVDZ

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/cc-pVDZ

States and conformations

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