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	hartrees
Energy at 0K	-193.156185
Energy at 298.15K	-193.162559
HF Energy	-193.156185
Nuclear repulsion energy	120.261710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3767	3635	18.91
2	A'	3250	3136	11.38
3	A'	3152	3042	6.19
4	A'	3146	3036	17.02
5	A'	3037	2931	21.21
6	A'	1723	1663	128.84
7	A'	1503	1451	5.85
8	A'	1460	1409	2.72
9	A'	1417	1367	25.33
10	A'	1372	1324	7.94
11	A'	1204	1162	132.25
12	A'	1020	984	36.15
13	A'	979	945	9.12
14	A'	862	831	4.04
15	A'	465	449	18.27
16	A'	392	379	1.21
17	A"	3093	2985	16.95
18	A"	1484	1432	5.64
19	A"	1072	1035	0.34
20	A"	799	771	60.77
21	A"	732	706	1.11
22	A"	506	488	3.07
23	A"	448	433	96.55
24	A"	178	172	1.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.893	-1.105	0.000
C2	0.000	0.098	0.000
C3	0.418	1.368	0.000
O4	-1.317	-0.279	0.000
H5	1.943	-0.809	0.000
H6	0.696	-1.725	0.882
H7	0.696	-1.725	-0.882
H8	1.475	1.599	0.000
H9	-0.275	2.204	0.000
H10	-1.858	0.523	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4981	2.5185	2.3594	1.0910	1.0957	1.0957	2.7663	3.5094	3.1962
C2	1.4981		1.3371	1.3701	2.1439	2.1415	2.1415	2.1044	2.1241	1.9060
C3	2.5185	1.3371		2.3921	2.6579	3.2286	3.2286	1.0819	1.0860	2.4278
O4	2.3594	1.3701	2.3921		3.3028	2.6313	2.6313	3.3648	2.6926	0.9666
H5	1.0910	2.1439	2.6579	3.3028		1.7807	1.7807	2.4531	3.7413	4.0272
H6	1.0957	2.1415	3.2286	2.6313	1.7807		1.7634	3.5264	4.1427	3.5148
H7	1.0957	2.1415	3.2286	2.6313	1.7807	1.7634		3.5264	4.1427	3.5148
H8	2.7663	2.1044	1.0819	3.3648	2.4531	3.5264	3.5264		1.8517	3.5024
H9	3.5094	2.1241	1.0860	2.6926	3.7413	4.1427	4.1427	1.8517		2.3093
H10	3.1962	1.9060	2.4278	0.9666	4.0272	3.5148	3.5148	3.5024	2.3093

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.222	C1	C2	O4	110.616
C2	C1	H5	110.810	C2	C1	H6	110.343
C2	C1	H7	110.343	C2	C3	H8	120.539
C2	C3	H9	122.136	C2	O4	H10	108.063
C3	C2	O4	124.162	H5	C1	H6	109.047
H5	C1	H7	109.047	H6	C1	H7	107.164
H8	C3	H9	117.325

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

using model chemistry: TPSSh/6-31G(2df,p)

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	-0.496
2	C	0.453
3	C	-0.517
4	O	-0.458
5	H	0.149
6	H	0.156
7	H	0.156
8	H	0.133
9	H	0.113
10	H	0.310

	x	y	z	Total
	-0.127	0.484	0.000	0.500
CHELPG
AIM
ESP

	x	y	z
x	5.809	0.194	0.000
y	0.194	7.196	0.000
z	0.000	0.000	3.557

<r²>	80.262
(<r²>)^1/2	8.959

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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