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	hartrees
Energy at 0K	-192.928814
Energy at 298.15K	-192.935237
HF Energy	-192.928814
Nuclear repulsion energy	120.631907

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3865	3688	25.03
2	A'	3290	3139	8.79
3	A'	3186	3041	5.11
4	A'	3186	3040	12.45
5	A'	3070	2930	15.72
6	A'	1764	1683	148.86
7	A'	1500	1432	6.13
8	A'	1466	1399	1.67
9	A'	1430	1365	52.89
10	A'	1385	1322	3.66
11	A'	1222	1166	156.47
12	A'	1030	983	26.90
13	A'	988	943	5.08
14	A'	884	844	3.33
15	A'	484	462	19.32
16	A'	410	391	1.62
17	A"	3140	2996	12.46
18	A"	1480	1412	8.29
19	A"	1077	1027	2.13
20	A"	806	769	76.25
21	A"	732	699	2.11
22	A"	509	486	1.31
23	A"	451	430	118.44
24	A"	184	175	1.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.866	-1.120	0.000
C2	0.000	0.096	0.000
C3	0.445	1.355	0.000
O4	-1.316	-0.250	0.000
H5	1.923	-0.850	0.000
H6	0.654	-1.734	0.881
H7	0.654	-1.734	-0.881
H8	1.507	1.564	0.000
H9	-0.232	2.206	0.000
H10	-1.846	0.556	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4928	2.5108	2.3493	1.0906	1.0949	1.0949	2.7592	3.5019	3.1875
C2	1.4928		1.3359	1.3608	2.1431	2.1337	2.1337	2.1039	2.1222	1.9020
C3	2.5108	1.3359		2.3833	2.6548	3.2194	3.2194	1.0822	1.0868	2.4267
O4	2.3493	1.3608	2.3833		3.2942	2.6191	2.6191	3.3558	2.6841	0.9637
H5	1.0906	2.1431	2.6548	3.2942		1.7800	1.7800	2.4495	3.7389	4.0221
H6	1.0949	2.1337	3.2194	2.6191	1.7800		1.7624	3.5186	4.1328	3.5021
H7	1.0949	2.1337	3.2194	2.6191	1.7800	1.7624		3.5186	4.1328	3.5021
H8	2.7592	2.1039	1.0822	3.3558	2.4495	3.5186	3.5186		1.8537	3.5013
H9	3.5019	2.1222	1.0868	2.6841	3.7389	4.1328	4.1328	1.8537		2.3081
H10	3.1875	1.9020	2.4267	0.9637	4.0221	3.5021	3.5021	3.5013	2.3081

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.059	C1	C2	O4	110.744
C2	C1	H5	111.151	C2	C1	H6	110.141
C2	C1	H7	110.141	C2	C3	H8	120.576
C2	C3	H9	121.984	C2	O4	H10	108.605
C3	C2	O4	124.197	H5	C1	H6	109.065
H5	C1	H7	109.065	H6	C1	H7	107.182
H8	C3	H9	117.440

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

using model chemistry: HSEh1PBE/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	-0.428
2	C	0.352
3	C	-0.387
4	O	-0.538
5	H	0.141
6	H	0.154
7	H	0.154
8	H	0.121
9	H	0.103
10	H	0.328

	x	y	z	Total
	-0.122	0.549	0.000	0.563
CHELPG
AIM
ESP

	x	y	z
x	5.508	0.293	0.000
y	0.293	6.962	0.000
z	0.000	0.000	3.136

<r²>	79.883
(<r²>)^1/2	8.938

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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