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	hartrees
Energy at 0K	-193.138372
Energy at 298.15K	-193.144687
HF Energy	-193.138372
Nuclear repulsion energy	119.523744

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3646	3634	21.20
2	A'	3160	3149	9.42
3	A'	3071	3060	4.99
4	A'	3053	3043	14.19
5	A'	2959	2949	21.02
6	A'	1649	1644	140.77
7	A'	1457	1452	8.24
8	A'	1416	1412	7.37
9	A'	1375	1370	14.81
10	A'	1307	1303	14.03
11	A'	1161	1157	126.75
12	A'	990	987	29.39
13	A'	949	946	33.46
14	A'	828	825	7.57
15	A'	469	467	16.06
16	A'	402	400	1.61
17	A"	2999	2988	12.74
18	A"	1438	1434	7.21
19	A"	1044	1040	0.00
20	A"	781	778	64.16
21	A"	701	699	0.35
22	A"	488	487	1.74
23	A"	432	430	90.60
24	A"	177	176	1.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.986	-1.035	0.000
C2	0.000	0.099	0.000
C3	0.305	1.406	0.000
O4	-1.300	-0.387	0.000
H5	2.013	-0.659	0.000
H6	0.839	-1.670	0.884
H7	0.839	-1.670	-0.884
H8	1.340	1.732	0.000
H9	-0.464	2.177	0.000
H10	-1.919	0.364	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5027	2.5341	2.3761	1.0932	1.0982	1.0982	2.7896	3.5237	3.2251
C2	1.5027		1.3423	1.3875	2.1507	2.1482	2.1482	2.1125	2.1289	1.9376
C3	2.5341	1.3423		2.4063	2.6794	3.2448	3.2448	1.0846	1.0887	2.4563
O4	2.3761	1.3875	2.4063		3.3237	2.6465	2.6465	3.3848	2.6964	0.9739
H5	1.0932	2.1507	2.6794	3.3237		1.7834	1.7834	2.4840	3.7648	4.0631
H6	1.0982	2.1482	3.2448	2.6465	1.7834		1.7674	3.5507	4.1566	3.5400
H7	1.0982	2.1482	3.2448	2.6465	1.7834	1.7674		3.5507	4.1566	3.5400
H8	2.7896	2.1125	1.0846	3.3848	2.4840	3.5507	3.5507		1.8573	3.5343
H9	3.5237	2.1289	1.0887	2.6964	3.7648	4.1566	4.1566	1.8573		2.3244
H10	3.2251	1.9376	2.4563	0.9739	4.0631	3.5400	3.5400	3.5343	2.3244

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.832	C1	C2	O4	110.533
C2	C1	H5	110.903	C2	C1	H6	110.404
C2	C1	H7	110.404	C2	C3	H8	120.651
C2	C3	H9	121.917	C2	O4	H10	109.019
C3	C2	O4	123.635	H5	C1	H6	108.940
H5	C1	H7	108.940	H6	C1	H7	107.156
H8	C3	H9	117.432

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

using model chemistry: BLYP/aug-cc-pVTZ

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	-0.486
2	C	0.718
3	C	-0.876
4	O	-0.455
5	H	0.198
6	H	0.184
7	H	0.184
8	H	0.111
9	H	0.304
10	H	0.119

	x	y	z	Total
	-0.006	0.515	0.000	0.515
CHELPG
AIM
ESP

	x	y	z
x	7.161	0.134	0.000
y	0.134	8.733	0.000
z	0.000	0.000	5.492

<r²>	81.884
(<r²>)^1/2	9.049

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

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

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