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	hartrees
Energy at 0K	-191.947528
Energy at 298.15K	-191.954189
HF Energy	-191.947528
Nuclear repulsion energy	121.343552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4183	3776	52.52
2	A'	3412	3080	14.44
3	A'	3315	2992	6.76
4	A'	3293	2972	23.27
5	A'	3194	2883	22.88
6	A'	1888	1704	190.66
7	A'	1620	1462	3.19
8	A'	1589	1434	1.93
9	A'	1550	1399	49.73
10	A'	1481	1337	18.37
11	A'	1319	1190	171.77
12	A'	1119	1010	36.74
13	A'	1070	966	12.88
14	A'	922	832	5.24
15	A'	521	470	21.55
16	A'	438	395	2.01
17	A"	3254	2937	23.78
18	A"	1601	1445	5.51
19	A"	1173	1059	1.71
20	A"	943	852	87.34
21	A"	799	721	4.57
22	A"	556	502	0.50
23	A"	436	393	142.23
24	A"	201	182	1.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.879	-1.111	0.000
C2	0.000	0.101	0.000
C3	0.424	1.352	0.000
O4	-1.305	-0.256	0.000
H5	1.925	-0.836	0.000
H6	0.670	-1.717	0.875
H7	0.670	-1.717	-0.875
H8	1.473	1.575	0.000
H9	-0.259	2.184	0.000
H10	-1.858	0.509	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4967	2.5043	2.3454	1.0817	1.0853	1.0853	2.7504	3.4860	3.1801
C2	1.4967		1.3213	1.3530	2.1411	2.1261	2.1261	2.0841	2.0997	1.9022
C3	2.5043	1.3213		2.3615	2.6534	3.2011	3.2011	1.0724	1.0769	2.4331
O4	2.3454	1.3530	2.3615		3.2821	2.6081	2.6081	3.3274	2.6552	0.9435
H5	1.0817	2.1411	2.6534	3.2821		1.7660	1.7660	2.4528	3.7275	4.0151
H6	1.0853	2.1261	3.2011	2.6081	1.7660		1.7507	3.4999	4.1051	3.4800
H7	1.0853	2.1261	3.2011	2.6081	1.7660	1.7507		3.4999	4.1051	3.4800
H8	2.7504	2.0841	1.0724	3.3274	2.4528	3.4999	3.4999		1.8366	3.4977
H9	3.4860	2.0997	1.0769	2.6552	3.7275	4.1051	4.1051	1.8366		2.3161
H10	3.1801	1.9022	2.4331	0.9435	4.0151	3.4800	3.4800	3.4977	2.3161

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.304	C1	C2	O4	110.675
C2	C1	H5	111.259	C2	C1	H6	109.831
C2	C1	H7	109.831	C2	C3	H8	120.715
C2	C3	H9	121.882	C2	O4	H10	110.574
C3	C2	O4	124.021	H5	C1	H6	109.162
H5	C1	H7	109.162	H6	C1	H7	107.512
H8	C3	H9	117.403

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

using model chemistry: HF/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	-0.354
2	C	0.410
3	C	-0.409
4	O	-0.635
5	H	0.127
6	H	0.140
7	H	0.140
8	H	0.127
9	H	0.108
10	H	0.347

	x	y	z	Total
	0.013	0.634	0.000	0.634
CHELPG
AIM
ESP

	x	y	z
x	5.096	0.369	0.000
y	0.369	6.769	0.000
z	0.000	0.000	3.056

<r²>	79.516
(<r²>)^1/2	8.917

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

using model chemistry: HF/6-31G**

States and conformations

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