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	hartrees
Energy at 0K	-192.533478
Energy at 298.15K	-192.539864
HF Energy	-191.930180
Nuclear repulsion energy	119.907403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3751	3572	21.16
2	A'	3280	3123	10.33
3	A'	3185	3033	4.82
4	A'	3173	3022	15.99
5	A'	3075	2929	15.16
6	A'	1775	1690	107.88
7	A'	1544	1470	6.84
8	A'	1500	1428	0.60
9	A'	1461	1392	33.30
10	A'	1409	1342	6.94
11	A'	1249	1190	153.88
12	A'	1052	1002	24.98
13	A'	999	952	10.25
14	A'	880	838	7.50
15	A'	484	460	18.96
16	A'	410	390	1.56
17	A"	3142	2992	15.30
18	A"	1522	1450	6.85
19	A"	1102	1050	0.71
20	A"	792	754	70.03
21	A"	734	699	6.28
22	A"	495	471	1.37
23	A"	430	410	127.88
24	A"	180	172	1.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.947	-1.064	0.000
C2	0.000	0.099	0.000
C3	0.351	1.392	0.000
O4	-1.304	-0.346	0.000
H5	1.985	-0.720	0.000
H6	0.775	-1.689	0.885
H7	0.775	-1.689	-0.885
H8	1.396	1.682	0.000
H9	-0.387	2.193	0.000
H10	-1.893	0.429	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4992	2.5271	2.3628	1.0941	1.0970	1.0970	2.7820	3.5192	3.2079
C2	1.4992		1.3401	1.3782	2.1478	2.1395	2.1395	2.1107	2.1297	1.9214
C3	2.5271	1.3401		2.4002	2.6710	3.2331	3.2331	1.0846	1.0889	2.4416
O4	2.3628	1.3782	2.4002		3.3112	2.6283	2.6283	3.3771	2.6997	0.9730
H5	1.0941	2.1478	2.6710	3.3112		1.7852	1.7852	2.4733	3.7571	4.0450
H6	1.0970	2.1395	3.2331	2.6283	1.7852		1.7702	3.5395	4.1471	3.5188
H7	1.0970	2.1395	3.2331	2.6283	1.7852	1.7702		3.5395	4.1471	3.5188
H8	2.7820	2.1107	1.0846	3.3771	2.4733	3.5395	3.5395		1.8548	3.5194
H9	3.5192	2.1297	1.0889	2.6997	3.7571	4.1471	4.1471	1.8548		2.3193
H10	3.2079	1.9214	2.4416	0.9730	4.0450	3.5188	3.5188	3.5194	2.3193

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.666	C1	C2	O4	110.330
C2	C1	H5	110.865	C2	C1	H6	110.033
C2	C1	H7	110.033	C2	C3	H8	120.666
C2	C3	H9	122.175	C2	O4	H10	108.375
C3	C2	O4	124.004	H5	C1	H6	109.131
H5	C1	H7	109.131	H6	C1	H7	107.579
H8	C3	H9	117.159

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

using model chemistry: QCISD/6-31G*

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/6-31G*

States and conformations

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