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	hartrees
Energy at 0K	-191.856770
Energy at 298.15K	-191.863443
HF Energy	-191.856770
Nuclear repulsion energy	120.611014

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4033	3641	39.38
2	A'	3433	3100	15.26
3	A'	3337	3013	5.76
4	A'	3301	2981	20.62
5	A'	3205	2893	19.97
6	A'	1881	1698	150.73
7	A'	1648	1488	9.54
8	A'	1610	1453	5.75
9	A'	1584	1430	20.54
10	A'	1488	1344	22.19
11	A'	1292	1167	173.73
12	A'	1139	1029	37.30
13	A'	1077	972	32.50
14	A'	915	826	13.20
15	A'	513	463	23.71
16	A'	440	397	2.95
17	A"	3268	2950	18.84
18	A"	1631	1473	8.18
19	A"	1214	1096	7.79
20	A"	1021	922	118.48
21	A"	797	719	9.70
22	A"	554	500	0.29
23	A"	447	404	208.48
24	A"	191	172	1.76

Atom	x (Å)	y (Å)	z (Å)
C1	1.043	-0.962	0.000
C2	0.000	0.105	0.000
C3	0.213	1.412	0.000
O4	-1.259	-0.462	0.000
H5	2.037	-0.539	0.000
H6	0.927	-1.593	0.873
H7	0.927	-1.593	-0.873
H8	1.208	1.806	0.000
H9	-0.592	2.123	0.000
H10	-1.976	0.162	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4923	2.5148	2.3558	1.0802	1.0835	1.0835	2.7731	3.4915	3.2220
C2	1.4923		1.3241	1.3804	2.1366	2.1225	2.1225	2.0864	2.1030	1.9772
C3	2.5148	1.3241		2.3825	2.6707	3.2096	3.2096	1.0701	1.0740	2.5211
O4	2.3558	1.3804	2.3825		3.2969	2.6116	2.6116	3.3507	2.6693	0.9507
H5	1.0802	2.1366	2.6707	3.2969		1.7623	1.7623	2.4874	3.7413	4.0743
H6	1.0835	2.1225	3.2096	2.6116	1.7623		1.7463	3.5208	4.1083	3.5032
H7	1.0835	2.1225	3.2096	2.6116	1.7623	1.7463		3.5208	4.1083	3.5032
H8	2.7731	2.0864	1.0701	3.3507	2.4874	3.5208	3.5208		1.8273	3.5836
H9	3.4915	2.1030	1.0740	2.6693	3.7413	4.1083	4.1083	1.8273		2.4005
H10	3.2220	1.9772	2.5211	0.9507	4.0743	3.5032	3.5032	3.5836	2.4005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.382	C1	C2	O4	110.123
C2	C1	H5	111.297	C2	C1	H6	109.963
C2	C1	H7	109.963	C2	C3	H8	120.887
C2	C3	H9	122.200	C2	O4	H10	114.772
C3	C2	O4	123.495	H5	C1	H6	109.071
H5	C1	H7	109.071	H6	C1	H7	107.384
H8	C3	H9	116.913

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

using model chemistry: HF/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	-0.474
2	C	0.428
3	C	-0.459
4	O	-0.773
5	H	0.167
6	H	0.187
7	H	0.187
8	H	0.170
9	H	0.152
10	H	0.415

	x	y	z	Total
	0.107	1.008	0.000	1.013
CHELPG
AIM
ESP

	x	y	z
x	4.932	0.151	0.000
y	0.151	6.773	0.000
z	0.000	0.000	2.733

<r²>	80.472
(<r²>)^1/2	8.971

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

using model chemistry: HF/6-31G

States and conformations

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