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	hartrees
Energy at 0K	-191.954578
Energy at 298.15K	-191.961231
HF Energy	-191.954578
Nuclear repulsion energy	121.258196

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4179	3779	63.07
2	A'	3413	3086	12.71
3	A'	3315	2998	5.51
4	A'	3291	2976	22.89
5	A'	3194	2888	23.75
6	A'	1863	1684	226.31
7	A'	1615	1460	5.52
8	A'	1583	1432	1.91
9	A'	1544	1396	53.77
10	A'	1468	1327	36.93
11	A'	1308	1183	158.14
12	A'	1117	1010	42.47
13	A'	1066	964	15.25
14	A'	919	831	6.09
15	A'	519	470	21.21
16	A'	439	397	2.11
17	A"	3252	2941	18.45
18	A"	1596	1443	7.02
19	A"	1167	1055	0.07
20	A"	946	855	108.04
21	A"	790	714	1.43
22	A"	553	500	1.74
23	A"	428	387	132.24
24	A"	203	184	1.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.892	-1.102	0.000
C2	0.000	0.099	0.000
C3	0.408	1.360	0.000
O4	-1.302	-0.271	0.000
H5	1.934	-0.814	0.000
H6	0.690	-1.711	0.876
H7	0.690	-1.711	-0.876
H8	1.455	1.594	0.000
H9	-0.286	2.183	0.000
H10	-1.870	0.483	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4965	2.5092	2.3456	1.0817	1.0853	1.0853	2.7545	3.4901	3.1844
C2	1.4965		1.3249	1.3532	2.1388	2.1259	2.1259	2.0857	2.1031	1.9091
C3	2.5092	1.3249		2.3626	2.6556	3.2053	3.2053	1.0726	1.0768	2.4416
O4	2.3456	1.3532	2.3626		3.2809	2.6091	2.6091	3.3279	2.6556	0.9439
H5	1.0817	2.1388	2.6556	3.2809		1.7662	1.7662	2.4548	3.7294	4.0192
H6	1.0853	2.1259	3.2053	2.6091	1.7662		1.7520	3.5031	4.1085	3.4832
H7	1.0853	2.1259	3.2053	2.6091	1.7662	1.7520		3.5031	4.1085	3.4832
H8	2.7545	2.0857	1.0726	3.3279	2.4548	3.5031	3.5031		1.8378	3.5060
H9	3.4901	2.1031	1.0768	2.6556	3.7294	4.1085	4.1085	1.8378		2.3242
H10	3.1844	1.9091	2.4416	0.9439	4.0192	3.4832	3.4832	3.5060	2.3242

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.481	C1	C2	O4	110.698
C2	C1	H5	111.090	C2	C1	H6	109.837
C2	C1	H7	109.837	C2	C3	H8	120.553
C2	C3	H9	121.918	C2	O4	H10	111.179
C3	C2	O4	123.821	H5	C1	H6	109.182
H5	C1	H7	109.182	H6	C1	H7	107.639
H8	C3	H9	117.530

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

using model chemistry: HF/6-31+G**

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	-0.320
2	C	0.179
3	C	-0.372
4	O	-0.571
5	H	0.141
6	H	0.153
7	H	0.153
8	H	0.147
9	H	0.124
10	H	0.366

	x	y	z	Total
	0.067	0.610	0.000	0.614
CHELPG
AIM
ESP

	x	y	z
x	5.415	0.514	0.000
y	0.514	7.394	0.000
z	0.000	0.000	4.429

<r²>	79.972
(<r²>)^1/2	8.943

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

using model chemistry: HF/6-31+G**

States and conformations

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