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	hartrees
Energy at 0K	-193.098386
Energy at 298.15K	-193.104685
HF Energy	-193.098386
Nuclear repulsion energy	119.346637

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3611	3602	6.76
2	A'	3150	3142	16.65
3	A'	3058	3051	9.27
4	A'	3053	3046	22.02
5	A'	2960	2952	26.37
6	A'	1660	1656	132.86
7	A'	1475	1471	9.61
8	A'	1428	1425	6.83
9	A'	1390	1386	19.53
10	A'	1333	1330	5.32
11	A'	1180	1177	143.83
12	A'	998	995	29.27
13	A'	955	952	23.24
14	A'	832	830	5.49
15	A'	470	469	17.85
16	A'	402	401	1.57
17	A"	3001	2993	23.49
18	A"	1454	1450	9.47
19	A"	1054	1052	0.37
20	A"	749	747	77.45
21	A"	702	700	3.03
22	A"	485	484	0.64
23	A"	452	451	115.41
24	A"	172	172	1.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.937	-1.079	0.000
C2	0.000	0.100	0.000
C3	0.372	1.394	0.000
O4	-1.316	-0.331	0.000
H5	1.985	-0.756	0.000
H6	0.762	-1.710	0.885
H7	0.762	-1.710	-0.885
H8	1.423	1.675	0.000
H9	-0.357	2.208	0.000
H10	-1.901	0.451	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5065	2.5370	2.3742	1.0964	1.1011	1.1011	2.7969	3.5334	3.2245
C2	1.5065		1.3460	1.3845	2.1614	2.1544	2.1544	2.1226	2.1383	1.9330
C3	2.5370	1.3460		2.4127	2.6873	3.2513	3.2513	1.0883	1.0931	2.4603
O4	2.3742	1.3845	2.4127		3.3278	2.6462	2.6462	3.3947	2.7140	0.9765
H5	1.0964	2.1614	2.6873	3.3278		1.7865	1.7865	2.4947	3.7776	4.0687
H6	1.1011	2.1544	3.2513	2.6462	1.7865		1.7701	3.5612	4.1704	3.5417
H7	1.1011	2.1544	3.2513	2.6462	1.7865	1.7701		3.5612	4.1704	3.5417
H8	2.7969	2.1226	1.0883	3.3947	2.4947	3.5612	3.5612		1.8585	3.5421
H9	3.5334	2.1383	1.0931	2.7140	3.7776	4.1704	4.1704	1.8585		2.3390
H10	3.2245	1.9330	2.4603	0.9765	4.0687	3.5417	3.5417	3.5421	2.3390

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.499	C1	C2	O4	110.340
C2	C1	H5	111.293	C2	C1	H6	110.452
C2	C1	H7	110.452	C2	C3	H8	121.010
C2	C3	H9	122.146	C2	O4	H10	108.683
C3	C2	O4	124.161	H5	C1	H6	108.769
H5	C1	H7	108.769	H6	C1	H7	106.985
H8	C3	H9	116.844

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

using model chemistry: BLYP/6-311G*

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	-0.616
2	C	0.260
3	C	-0.512
4	O	-0.502
5	H	0.207
6	H	0.213
7	H	0.213
8	H	0.189
9	H	0.174
10	H	0.374

	x	y	z	Total
	-0.184	0.620	0.000	0.647
CHELPG
AIM
ESP

	x	y	z
x	6.000	0.180	0.000
y	0.180	7.637	0.000
z	0.000	0.000	3.671

<r²>	81.843
(<r²>)^1/2	9.047

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

using model chemistry: BLYP/6-311G*

States and conformations

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