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	hartrees
Energy at 0K	-192.009042
Energy at 298.15K	-192.015495
HF Energy	-192.009042
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3631	3631	10.22
2	A'	3297	3297	6.98
3	A'	3201	3201	3.94
4	A'	3192	3192	9.00
5	A'	3092	3092	9.43
6	A'	1754	1754	123.35
7	A'	1561	1561	11.61
8	A'	1514	1514	13.54
9	A'	1477	1477	26.09
10	A'	1442	1442	2.88
11	A'	1214	1214	155.03
12	A'	1063	1063	26.31
13	A'	1013	1013	32.03
14	A'	862	862	5.85
15	A'	486	486	18.05
16	A'	418	418	4.46
17	A"	3153	3153	9.95
18	A"	1543	1543	10.61
19	A"	1133	1133	10.51
20	A"	896	896	115.41
21	A"	736	736	5.74
22	A"	525	525	6.87
23	A"	462	462	149.27
24	A"	145	145	1.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.890	-1.107	0.000
C2	0.000	0.104	0.000
C3	0.442	1.360	0.000
O4	-1.332	-0.274	0.000
H5	1.941	-0.817	0.000
H6	0.680	-1.718	0.884
H7	0.680	-1.718	-0.884
H8	1.503	1.568	0.000
H9	-0.229	2.212	0.000
H10	-1.911	0.522	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5023	2.5076	2.3725	1.0906	1.0947	1.0947	2.7446	3.5028	3.2401
C2	1.5023		1.3324	1.3843	2.1486	2.1358	2.1358	2.0984	2.1212	1.9564
C3	2.5076	1.3324		2.4123	2.6438	3.2117	3.2117	1.0804	1.0848	2.4984
O4	2.3725	1.3843	2.4123		3.3178	2.6293	2.6293	3.3806	2.7199	0.9845
H5	1.0906	2.1486	2.6438	3.3178		1.7841	1.7841	2.4258	3.7270	4.0785
H6	1.0947	2.1358	3.2117	2.6293	1.7841		1.7670	3.5013	4.1299	3.5373
H7	1.0947	2.1358	3.2117	2.6293	1.7841	1.7670		3.5013	4.1299	3.5373
H8	2.7446	2.0984	1.0804	3.3806	2.4258	3.5013	3.5013		1.8477	3.5705
H9	3.5028	2.1212	1.0848	2.7199	3.7270	4.1299	4.1299	1.8477		2.3845
H10	3.2401	1.9564	2.4984	0.9845	4.0785	3.5373	3.5373	3.5705	2.3845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.298	C1	C2	O4	110.485
C2	C1	H5	110.921	C2	C1	H6	109.659
C2	C1	H7	109.659	C2	C3	H8	120.484
C2	C3	H9	122.362	C2	O4	H10	110.215
C3	C2	O4	125.217	H5	C1	H6	109.455
H5	C1	H7	109.455	H6	C1	H7	107.628
H8	C3	H9	117.154

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

using model chemistry: wB97X-D/3-21G

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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Number	Element	Mulliken
1	C	-0.649
2	C	0.285
3	C	-0.497
4	O	-0.602
5	H	0.220
6	H	0.239
7	H	0.239
8	H	0.207
9	H	0.189
10	H	0.371

	x	y	z	Total
	-0.128	0.736	0.000	0.747
CHELPG
AIM
ESP

	x	y	z
x	5.169	0.312	0.000
y	0.312	6.382	0.000
z	0.000	0.000	2.495

<r²>	80.690
(<r²>)^1/2	8.983

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

using model chemistry: wB97X-D/3-21G

States and conformations

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