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	hartrees
Energy at 0K	-192.612434
Energy at 298.15K	-192.618822
HF Energy	-191.973174
Nuclear repulsion energy	120.117844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3835	3671	17.48
2	A'	3253	3115	11.01
3	A'	3154	3019	4.71
4	A'	3149	3015	18.03
5	A'	3049	2919	17.54
6	A'	1751	1677	129.62
7	A'	1523	1458	8.50
8	A'	1490	1426	0.56
9	A'	1448	1387	41.25
10	A'	1404	1344	5.06
11	A'	1256	1202	163.16
12	A'	1046	1002	25.99
13	A'	996	954	9.91
14	A'	876	839	6.74
15	A'	486	465	19.61
16	A'	412	394	1.58
17	A"	3114	2981	16.75
18	A"	1501	1438	9.48
19	A"	1087	1041	0.12
20	A"	776	743	81.15
21	A"	730	699	3.94
22	A"	494	473	0.58
23	A"	431	412	129.91
24	A"	174	166	1.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.898	-1.103	0.000
C2	0.000	0.098	0.000
C3	0.412	1.375	0.000
O4	-1.315	-0.287	0.000
H5	1.951	-0.809	0.000
H6	0.698	-1.720	0.884
H7	0.698	-1.720	-0.884
H8	1.469	1.615	0.000
H9	-0.289	2.208	0.000
H10	-1.869	0.499	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5000	2.5254	2.3592	1.0930	1.0964	1.0964	2.7777	3.5178	3.1979
C2	1.5000		1.3417	1.3699	2.1517	2.1381	2.1381	2.1119	2.1300	1.9117
C3	2.5254	1.3417		2.3962	2.6720	3.2310	3.2310	1.0842	1.0887	2.4434
O4	2.3592	1.3699	2.3962		3.3076	2.6240	2.6240	3.3715	2.6975	0.9614
H5	1.0930	2.1517	2.6720	3.3076		1.7839	1.7839	2.4719	3.7580	4.0381
H6	1.0964	2.1381	3.2310	2.6240	1.7839		1.7683	3.5352	4.1452	3.5060
H7	1.0964	2.1381	3.2310	2.6240	1.7839	1.7683		3.5352	4.1452	3.5060
H8	2.7777	2.1119	1.0842	3.3715	2.4719	3.5352	3.5352		1.8551	3.5199
H9	3.5178	2.1300	1.0887	2.6975	3.7580	4.1452	4.1452	1.8551		2.3280
H10	3.1979	1.9117	2.4434	0.9614	4.0381	3.5060	3.5060	3.5199	2.3280

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.329	C1	C2	O4	110.498
C2	C1	H5	111.191	C2	C1	H6	109.904
C2	C1	H7	109.904	C2	C3	H8	120.684
C2	C3	H9	122.071	C2	O4	H10	108.914
C3	C2	O4	124.173	H5	C1	H6	109.130
H5	C1	H7	109.130	H6	C1	H7	107.499
H8	C3	H9	117.245

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

using model chemistry: QCISD/6-311G*

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: QCISD/6-311G*

States and conformations

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