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	hartrees
Energy at 0K	-193.077298
Energy at 298.15K	-193.083661
HF Energy	-193.077298
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3906	3906	27.09
2	A'	3292	3292	10.12
3	A'	3189	3189	5.38
4	A'	3180	3180	14.43
5	A'	3071	3071	16.54
6	A'	1773	1773	155.68
7	A'	1506	1506	4.55
8	A'	1474	1474	2.22
9	A'	1442	1442	52.48
10	A'	1393	1393	4.55
11	A'	1227	1227	160.48
12	A'	1038	1038	28.19
13	A'	997	997	5.27
14	A'	882	882	3.37
15	A'	493	493	19.54
16	A'	418	418	1.92
17	A"	3143	3143	14.22
18	A"	1486	1486	8.16
19	A"	1081	1081	2.21
20	A"	823	823	78.33
21	A"	727	727	0.44
22	A"	514	514	1.08
23	A"	445	445	123.13
24	A"	131	131	1.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.864	-1.125	0.000
C2	0.000	0.097	0.000
C3	0.450	1.354	0.000
O4	-1.318	-0.244	0.000
H5	1.922	-0.859	0.000
H6	0.649	-1.736	0.882
H7	0.649	-1.736	-0.882
H8	1.513	1.556	0.000
H9	-0.224	2.206	0.000
H10	-1.847	0.560	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4972	2.5135	2.3537	1.0906	1.0942	1.0942	2.7590	3.5046	3.1925
C2	1.4972		1.3347	1.3616	2.1468	2.1354	2.1354	2.1018	2.1207	1.9044
C3	2.5135	1.3347		2.3830	2.6580	3.2194	3.2194	1.0820	1.0864	2.4308
O4	2.3537	1.3616	2.3830		3.2980	2.6218	2.6218	3.3548	2.6832	0.9621
H5	1.0906	2.1468	2.6580	3.2980		1.7797	1.7797	2.4502	3.7419	4.0276
H6	1.0942	2.1354	3.2194	2.6218	1.7797		1.7641	3.5163	4.1328	3.5042
H7	1.0942	2.1354	3.2194	2.6218	1.7797	1.7641		3.5163	4.1328	3.5042
H8	2.7590	2.1018	1.0820	3.3548	2.4502	3.5163	3.5163		1.8542	3.5049
H9	3.5046	2.1207	1.0864	2.6832	3.7419	4.1328	4.1328	1.8542		2.3124
H10	3.1925	1.9044	2.4308	0.9621	4.0276	3.5042	3.5042	3.5049	2.3124

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.045	C1	C2	O4	110.749
C2	C1	H5	111.144	C2	C1	H6	110.008
C2	C1	H7	110.008	C2	C3	H8	120.487
C2	C3	H9	121.972	C2	O4	H10	108.869
C3	C2	O4	124.206	H5	C1	H6	109.083
H5	C1	H7	109.083	H6	C1	H7	107.430
H8	C3	H9	117.540

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

using model chemistry: wB97X-D/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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Number	Element	Mulliken
1	C	-0.409
2	C	0.361
3	C	-0.388
4	O	-0.547
5	H	0.135
6	H	0.149
7	H	0.149
8	H	0.119
9	H	0.099
10	H	0.332

	x	y	z	Total
	-0.099	0.563	0.000	0.572
CHELPG
AIM
ESP

	x	y	z
x	5.480	0.327	0.000
y	0.327	6.929	0.000
z	0.000	0.000	3.138

<r²>	79.959
(<r²>)^1/2	8.942

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

using model chemistry: wB97X-D/6-31G**

States and conformations

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