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	hartrees
Energy at 0K	-190.450493
Energy at 298.15K	-190.456622
HF Energy	-190.450493
Nuclear repulsion energy	118.493066

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3821	3370	19.07
2	A'	3614	3188	0.90
3	A'	3551	3132	0.03
4	A'	3452	3045	26.43
5	A'	3359	2963	0.09
6	A'	1894	1671	64.06
7	A'	1681	1483	7.92
8	A'	1616	1426	0.23
9	A'	1570	1385	18.44
10	A'	1551	1368	0.63
11	A'	1358	1198	69.17
12	A'	1101	971	5.43
13	A'	1056	932	5.55
14	A'	918	810	1.03
15	A'	473	417	10.17
16	A'	400	353	1.90
17	A"	3516	3101	0.00
18	A"	1670	1473	4.58
19	A"	1164	1027	4.56
20	A"	875	772	37.05
21	A"	761	671	0.55
22	A"	545	480	63.70
23	A"	499	440	23.00
24	A"	113	100	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.874	-1.151	0.000
C2	0.000	0.102	0.000
C3	0.476	1.356	0.000
O4	-1.363	-0.236	0.000
H5	1.934	-0.871	0.000
H6	0.667	-1.764	0.889
H7	0.667	-1.764	-0.889
H8	1.546	1.552	0.000
H9	-0.189	2.222	0.000
H10	-1.824	0.672	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5273	2.5386	2.4167	1.0959	1.0995	1.0995	2.7845	3.5363	3.2564
C2	1.5273		1.3419	1.4040	2.1651	2.1717	2.1717	2.1197	2.1288	1.9113
C3	2.5386	1.3419		2.4323	2.6628	3.2504	3.2504	1.0881	1.0912	2.3996
O4	2.4167	1.4040	2.4323		3.3575	2.6916	2.6916	3.4144	2.7242	1.0187
H5	1.0959	2.1651	2.6628	3.3575		1.7865	1.7865	2.4540	3.7519	4.0629
H6	1.0995	2.1717	3.2504	2.6916	1.7865		1.7772	3.5436	4.1729	3.5961
H7	1.0995	2.1717	3.2504	2.6916	1.7865	1.7772		3.5436	4.1729	3.5961
H8	2.7845	2.1197	1.0881	3.4144	2.4540	3.5436	3.5436		1.8600	3.4833
H9	3.5363	2.1288	1.0912	2.7242	3.7519	4.1729	4.1729	1.8600		2.2533
H10	3.2564	1.9113	2.3996	1.0187	4.0629	3.5961	3.5961	3.4833	2.2533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.318	C1	C2	O4	110.997
C2	C1	H5	110.164	C2	C1	H6	110.470
C2	C1	H7	110.470	C2	C3	H8	121.093
C2	C3	H9	121.728	C2	O4	H10	103.015
C3	C2	O4	124.686	H5	C1	H6	108.926
H5	C1	H7	108.926	H6	C1	H7	107.829
H8	C3	H9	117.179

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

using model chemistry: PBE1PBE/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	-0.243
2	C	0.083
3	C	-0.232
4	O	-0.226
5	H	0.091
6	H	0.092
7	H	0.092
8	H	0.077
9	H	0.064
10	H	0.202

	x	y	z	Total
	-0.136	0.491	0.000	0.510
CHELPG
AIM
ESP

	x	y	z
x	3.461	0.239	0.000
y	0.239	4.028	0.000
z	0.000	0.000	1.183

<r²>	81.135
(<r²>)^1/2	9.008

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

using model chemistry: PBE1PBE/STO-3G

States and conformations

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