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	hartrees
Energy at 0K	-191.960678
Energy at 298.15K	-191.967357
HF Energy	-191.960678
Nuclear repulsion energy	121.494600

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4174	3779	54.97
2	A'	3395	3075	12.26
3	A'	3297	2986	5.94
4	A'	3278	2968	21.73
5	A'	3178	2878	22.17
6	A'	1876	1699	185.98
7	A'	1610	1458	3.48
8	A'	1579	1430	1.95
9	A'	1538	1392	43.90
10	A'	1475	1336	12.52
11	A'	1317	1193	159.71
12	A'	1113	1008	36.02
13	A'	1065	964	13.66
14	A'	915	829	4.67
15	A'	519	470	20.08
16	A'	435	394	1.88
17	A"	3236	2930	21.46
18	A"	1591	1441	5.28
19	A"	1167	1057	1.02
20	A"	942	853	72.49
21	A"	803	728	1.97
22	A"	562	509	0.30
23	A"	443	401	121.22
24	A"	204	185	1.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.856	-1.127	0.000
C2	0.000	0.101	0.000
C3	0.451	1.340	0.000
O4	-1.309	-0.229	0.000
H5	1.907	-0.870	0.000
H6	0.636	-1.730	0.875
H7	0.636	-1.730	-0.875
H8	1.504	1.539	0.000
H9	-0.214	2.187	0.000
H10	-1.842	0.547	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4968	2.4998	2.3442	1.0818	1.0858	1.0858	2.7431	3.4822	3.1751
C2	1.4968		1.3186	1.3499	2.1403	2.1271	2.1271	2.0810	2.0970	1.8949
C3	2.4998	1.3186		2.3575	2.6470	3.1981	3.1981	1.0721	1.0767	2.4256
O4	2.3442	1.3499	2.3575		3.2797	2.6089	2.6089	3.3224	2.6522	0.9411
H5	1.0818	2.1403	2.6470	3.2797		1.7667	1.7667	2.4424	3.7210	4.0080
H6	1.0858	2.1271	3.1981	2.6089	1.7667		1.7507	3.4938	4.1030	3.4778
H7	1.0858	2.1271	3.1981	2.6089	1.7667	1.7507		3.4938	4.1030	3.4778
H8	2.7431	2.0810	1.0721	3.3224	2.4424	3.4938	3.4938		1.8365	3.4897
H9	3.4822	2.0970	1.0767	2.6522	3.7210	4.1030	4.1030	1.8365		2.3103
H10	3.1751	1.8949	2.4256	0.9411	4.0080	3.4778	3.4778	3.4897	2.3103

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.107	C1	C2	O4	110.771
C2	C1	H5	111.184	C2	C1	H6	109.881
C2	C1	H7	109.881	C2	C3	H8	120.677
C2	C3	H9	121.876	C2	O4	H10	110.335
C3	C2	O4	124.122	H5	C1	H6	109.184
H5	C1	H7	109.184	H6	C1	H7	107.447
H8	C3	H9	117.447

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

using model chemistry: HF/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	-0.449
2	C	0.481
3	C	-0.530
4	O	-0.568
5	H	0.149
6	H	0.155
7	H	0.155
8	H	0.144
9	H	0.126
10	H	0.338

	x	y	z	Total
	-0.024	0.551	0.000	0.551
CHELPG
AIM
ESP

	x	y	z
x	5.300	0.328	0.000
y	0.328	6.866	0.000
z	0.000	0.000	3.451

<r²>	79.265
(<r²>)^1/2	8.903

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

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

States and conformations

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