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	hartrees
Energy at 0K	-190.413093
Energy at 298.15K	-190.419067
HF Energy	-190.413093
Nuclear repulsion energy	117.358802

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3591	3280	23.74
2	A'	3495	3193	0.74
3	A'	3431	3135	0.11
4	A'	3337	3049	19.02
5	A'	3244	2963	0.45
6	A'	1805	1649	56.18
7	A'	1630	1489	8.56
8	A'	1557	1423	0.57
9	A'	1514	1384	12.53
10	A'	1495	1366	2.82
11	A'	1299	1187	58.07
12	A'	1060	969	5.36
13	A'	1017	929	4.51
14	A'	878	802	0.49
15	A'	455	415	9.27
16	A'	388	354	1.78
17	A"	3392	3099	0.40
18	A"	1620	1480	4.64
19	A"	1123	1026	3.60
20	A"	791	722	34.82
21	A"	717	655	0.35
22	A"	551	504	71.45
23	A"	477	436	8.59
24	A"	102	94	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.884	-1.157	0.000
C2	0.000	0.102	0.000
C3	0.477	1.374	0.000
O4	-1.375	-0.249	0.000
H5	1.950	-0.869	0.000
H6	0.681	-1.778	0.895
H7	0.681	-1.778	-0.895
H8	1.555	1.574	0.000
H9	-0.197	2.244	0.000
H10	-1.836	0.680	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5382	2.5633	2.4344	1.1043	1.1084	1.1084	2.8119	3.5679	3.2820
C2	1.5382		1.3582	1.4187	2.1786	2.1907	2.1907	2.1409	2.1505	1.9246
C3	2.5633	1.3582		2.4617	2.6837	3.2827	3.2827	1.0965	1.0998	2.4140
O4	2.4344	1.4187	2.4617		3.3823	2.7141	2.7141	3.4501	2.7565	1.0370
H5	1.1043	2.1786	2.6837	3.3823		1.7995	1.7995	2.4749	3.7812	4.0906
H6	1.1084	2.1907	3.2827	2.7141	1.7995		1.7908	3.5775	4.2122	3.6301
H7	1.1084	2.1907	3.2827	2.7141	1.7995	1.7908		3.5775	4.2122	3.6301
H8	2.8119	2.1409	1.0965	3.4501	2.4749	3.5775	3.5775		1.8750	3.5061
H9	3.5679	2.1505	1.0998	2.7565	3.7812	4.2122	4.2122	1.8750		2.2649
H10	3.2820	1.9246	2.4140	1.0370	4.0906	3.6301	3.6301	3.5061	2.2649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.381	C1	C2	O4	110.768
C2	C1	H5	109.976	C2	C1	H6	110.687
C2	C1	H7	110.687	C2	C3	H8	121.055
C2	C3	H9	121.710	C2	O4	H10	102.079
C3	C2	O4	124.851	H5	C1	H6	108.827
H5	C1	H7	108.827	H6	C1	H7	107.775
H8	C3	H9	117.235

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

using model chemistry: PBEPBE/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	-0.241
2	C	0.061
3	C	-0.230
4	O	-0.194
5	H	0.090
6	H	0.090
7	H	0.090
8	H	0.075
9	H	0.062
10	H	0.196

	x	y	z	Total
	-0.291	0.394	0.000	0.489
CHELPG
AIM
ESP

	x	y	z
x	3.631	0.220	0.000
y	0.220	4.130	0.000
z	0.000	0.000	1.215

<r²>	82.351
(<r²>)^1/2	9.075

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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