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	hartrees
Energy at 0K	-191.889043
Energy at 298.15K	-191.895671
HF Energy	-191.889043
Nuclear repulsion energy	120.097723

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4066	3661	45.47
2	A'	3454	3110	19.84
3	A'	3341	3008	5.66
4	A'	3327	2996	32.34
5	A'	3217	2896	29.92
6	A'	1851	1667	186.49
7	A'	1642	1478	17.27
8	A'	1603	1443	3.79
9	A'	1572	1415	27.82
10	A'	1472	1325	34.62
11	A'	1284	1156	176.49
12	A'	1130	1017	44.62
13	A'	1068	962	30.63
14	A'	905	815	15.19
15	A'	508	458	24.14
16	A'	432	389	2.97
17	A"	3294	2966	28.97
18	A"	1626	1464	11.28
19	A"	1204	1084	6.07
20	A"	1026	924	137.51
21	A"	795	716	6.54
22	A"	547	493	1.37
23	A"	435	392	204.34
24	A"	189	170	1.88

Atom	x (Å)	y (Å)	z (Å)
C1	1.066	-0.950	0.000
C2	0.000	0.105	0.000
C3	0.187	1.425	0.000
O4	-1.255	-0.486	0.000
H5	2.052	-0.508	0.000
H6	0.959	-1.580	0.874
H7	0.959	-1.580	-0.874
H8	1.175	1.836	0.000
H9	-0.633	2.119	0.000
H10	-1.987	0.124	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4993	2.5321	2.3670	1.0803	1.0834	1.0834	2.7884	3.5083	3.2364
C2	1.4993		1.3334	1.3872	2.1412	2.1267	2.1267	2.0929	2.1121	1.9872
C3	2.5321	1.3334		2.3940	2.6856	3.2236	3.2236	1.0704	1.0750	2.5334
O4	2.3670	1.3872	2.3940		3.3070	2.6199	2.6199	3.3616	2.6785	0.9528
H5	1.0803	2.1412	2.6856	3.3070		1.7634	1.7634	2.5029	3.7567	4.0880
H6	1.0834	2.1267	3.2236	2.6199	1.7634		1.7488	3.5336	4.1217	3.5139
H7	1.0834	2.1267	3.2236	2.6199	1.7634	1.7488		3.5336	4.1217	3.5139
H8	2.7884	2.0929	1.0704	3.3616	2.5029	3.5336	3.5336		1.8306	3.5960
H9	3.5083	2.1121	1.0750	2.6785	3.7567	4.1217	4.1217	1.8306		2.4111
H10	3.2364	1.9872	2.5334	0.9528	4.0880	3.5139	3.5139	3.5960	2.4111

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.625	C1	C2	O4	110.115
C2	C1	H5	111.165	C2	C1	H6	109.813
C2	C1	H7	109.813	C2	C3	H8	120.680
C2	C3	H9	122.187	C2	O4	H10	114.986
C3	C2	O4	123.260	H5	C1	H6	109.173
H5	C1	H7	109.173	H6	C1	H7	107.627
H8	C3	H9	117.133

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

using model chemistry: HF/SDD

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	-0.614
2	C	0.510
3	C	-0.662
4	O	-0.633
5	H	0.187
6	H	0.209
7	H	0.209
8	H	0.202
9	H	0.191
10	H	0.403

	x	y	z	Total
	0.075	0.990	0.000	0.993
CHELPG
AIM
ESP

	x	y	z
x	4.842	0.177	0.000
y	0.177	6.901	0.000
z	0.000	0.000	3.076

<r²>	81.231
(<r²>)^1/2	9.013

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

using model chemistry: HF/SDD

States and conformations

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