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	hartrees
Energy at 0K	-189.504817
Energy at 298.15K	-189.511183
HF Energy	-189.504817
Nuclear repulsion energy	119.632285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4257	3476	14.52
2	A'	3824	3123	0.88
3	A'	3766	3075	0.08
4	A'	3662	2990	34.79
5	A'	3569	2914	0.16
6	A'	2077	1696	67.64
7	A'	1815	1482	4.37
8	A'	1755	1433	0.21
9	A'	1708	1394	18.75
10	A'	1674	1366	1.93
11	A'	1481	1209	70.57
12	A'	1197	977	4.57
13	A'	1144	934	7.83
14	A'	980	800	1.71
15	A'	511	417	11.92
16	A'	426	348	1.67
17	A"	3738	3052	0.01
18	A"	1805	1473	2.12
19	A"	1266	1033	4.09
20	A"	1052	859	31.88
21	A"	859	702	1.28
22	A"	562	459	5.49
23	A"	470	384	91.33
24	A"	131	107	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.914	-1.115	0.000
C2	0.000	0.107	0.000
C3	0.419	1.354	0.000
O4	-1.343	-0.272	0.000
H5	1.955	-0.812	0.000
H6	0.723	-1.725	0.879
H7	0.723	-1.725	-0.879
H8	1.468	1.594	0.000
H9	-0.269	2.185	0.000
H10	-1.854	0.575	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5261	2.5184	2.4088	1.0845	1.0874	1.0874	2.7656	3.5060	3.2428
C2	1.5261		1.3155	1.3951	2.1604	2.1572	2.1572	2.0898	2.0954	1.9120
C3	2.5184	1.3155		2.3973	2.6557	3.2170	3.2170	1.0764	1.0790	2.4028
O4	2.4088	1.3951	2.3973		3.3417	2.6742	2.6742	3.3739	2.6811	0.9889
H5	1.0845	2.1604	2.6557	3.3417		1.7682	1.7682	2.4552	3.7326	4.0536
H6	1.0874	2.1572	3.2170	2.6742	1.7682		1.7590	3.5141	4.1290	3.5640
H7	1.0874	2.1572	3.2170	2.6742	1.7682	1.7590		3.5141	4.1290	3.5640
H8	2.7656	2.0898	1.0764	3.3739	2.4552	3.5141	3.5141		1.8353	3.4751
H9	3.5060	2.0954	1.0790	2.6811	3.7326	4.1290	4.1290	1.8353		2.2593
H10	3.2428	1.9120	2.4028	0.9889	4.0536	3.5640	3.5640	3.4751	2.2593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.651	C1	C2	O4	111.017
C2	C1	H5	110.558	C2	C1	H6	110.130
C2	C1	H7	110.130	C2	C3	H8	121.457
C2	C3	H9	121.794	C2	O4	H10	105.370
C3	C2	O4	124.332	H5	C1	H6	109.001
H5	C1	H7	109.001	H6	C1	H7	107.964
H8	C3	H9	116.748

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

using model chemistry: HF/STO-3G

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	-0.189
2	C	0.139
3	C	-0.197
4	O	-0.282
5	H	0.072
6	H	0.076
7	H	0.076
8	H	0.061
9	H	0.049
10	H	0.195

	x	y	z	Total
	0.158	0.641	0.000	0.660
CHELPG
AIM
ESP

	x	y	z
x	3.226	0.219	0.000
y	0.219	4.097	0.000
z	0.000	0.000	1.151

<r²>	80.324
(<r²>)^1/2	8.962

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

using model chemistry: HF/STO-3G

States and conformations

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