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	hartrees
Energy at 0K	-193.143344
Energy at 298.15K	-193.149751
HF Energy	-193.143344
Nuclear repulsion energy	120.009107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3760	3647	25.66
2	A'	3251	3153	9.84
3	A'	3147	3053	8.36
4	A'	3145	3050	9.98
5	A'	3035	2944	20.17
6	A'	1731	1679	147.98
7	A'	1462	1418	5.34
8	A'	1435	1392	0.66
9	A'	1399	1357	41.56
10	A'	1361	1320	5.27
11	A'	1210	1174	146.53
12	A'	1012	982	28.17
13	A'	975	946	8.22
14	A'	868	842	4.30
15	A'	477	462	18.21
16	A'	408	395	1.36
17	A"	3092	2999	14.30
18	A"	1441	1398	7.55
19	A"	1061	1029	1.00
20	A"	795	772	59.95
21	A"	722	700	1.73
22	A"	509	494	0.74
23	A"	454	440	102.22
24	A"	180	175	1.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.884	-1.113	0.000
C2	0.000	0.097	0.000
C3	0.430	1.368	0.000
O4	-1.319	-0.268	0.000
H5	1.946	-0.832	0.000
H6	0.677	-1.736	0.886
H7	0.677	-1.736	-0.886
H8	1.496	1.593	0.000
H9	-0.269	2.210	0.000
H10	-1.859	0.537	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4989	2.5225	2.3601	1.0979	1.1029	1.1029	2.7748	3.5173	3.2018
C2	1.4989		1.3419	1.3687	2.1559	2.1457	2.1457	2.1159	2.1298	1.9106
C3	2.5225	1.3419		2.3950	2.6715	3.2377	3.2377	1.0895	1.0939	2.4351
O4	2.3601	1.3687	2.3950		3.3131	2.6315	2.6315	3.3749	2.6912	0.9698
H5	1.0979	2.1559	2.6715	3.3131		1.7924	1.7924	2.4666	3.7623	4.0436
H6	1.1029	2.1457	3.2377	2.6315	1.7924		1.7722	3.5415	4.1533	3.5194
H7	1.1029	2.1457	3.2377	2.6315	1.7924	1.7722		3.5415	4.1533	3.5194
H8	2.7748	2.1159	1.0895	3.3749	2.4666	3.5415	3.5415		1.8692	3.5173
H9	3.5173	2.1298	1.0939	2.6912	3.7623	4.1533	4.1533	1.8692		2.3077
H10	3.2018	1.9106	2.4351	0.9698	4.0436	3.5194	3.5194	3.5173	2.3077

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.153	C1	C2	O4	110.693
C2	C1	H5	111.313	C2	C1	H6	110.186
C2	C1	H7	110.186	C2	C3	H8	120.622
C2	C3	H9	121.614	C2	O4	H10	108.367
C3	C2	O4	124.154	H5	C1	H6	109.066
H5	C1	H7	109.066	H6	C1	H7	106.912
H8	C3	H9	117.764

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

using model chemistry: B3LYP/cc-pVDZ

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	0.050
2	C	-0.078
3	C	-0.032
4	O	-0.188
5	H	0.024
6	H	0.039
7	H	0.039
8	H	0.009
9	H	-0.009
10	H	0.145

	x	y	z	Total
	-0.210	0.424	0.000	0.473
CHELPG
AIM
ESP

	x	y	z
x	5.756	0.213	0.000
y	0.213	7.329	0.000
z	0.000	0.000	3.365

<r²>	80.768
(<r²>)^1/2	8.987

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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