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	hartrees
Energy at 0K	-192.881080
Energy at 298.15K	-192.887369
HF Energy	-192.881080
Nuclear repulsion energy	119.545983

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3616	3556	10.71
2	A'	3198	3146	10.15
3	A'	3101	3050	5.89
4	A'	3099	3048	13.82
5	A'	2988	2939	18.70
6	A'	1696	1668	127.80
7	A'	1473	1449	7.65
8	A'	1430	1407	2.09
9	A'	1391	1368	34.35
10	A'	1352	1330	4.39
11	A'	1191	1171	142.76
12	A'	998	982	26.37
13	A'	960	944	7.00
14	A'	855	841	3.61
15	A'	468	460	17.76
16	A'	397	390	1.51
17	A"	3046	2996	14.18
18	A"	1453	1429	8.54
19	A"	1051	1034	1.95
20	A"	745	733	74.71
21	A"	703	692	0.85
22	A"	490	482	8.59
23	A"	455	447	102.50
24	A"	176	173	1.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.888	-1.115	0.000
C2	0.000	0.096	0.000
C3	0.430	1.374	0.000
O4	-1.325	-0.275	0.000
H5	1.949	-0.825	0.000
H6	0.688	-1.741	0.888
H7	0.688	-1.741	-0.888
H8	1.496	1.603	0.000
H9	-0.265	2.222	0.000
H10	-1.862	0.545	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5015	2.5308	2.3672	1.0998	1.1045	1.1045	2.7849	3.5303	3.2121
C2	1.5015		1.3484	1.3761	2.1560	2.1531	2.1531	2.1236	2.1425	1.9153
C3	2.5308	1.3484		2.4080	2.6736	3.2493	3.2493	1.0910	1.0958	2.4366
O4	2.3672	1.3761	2.4080		3.3203	2.6442	2.6442	3.3892	2.7128	0.9802
H5	1.0998	2.1560	2.6736	3.3203		1.7931	1.7931	2.4704	3.7668	4.0500
H6	1.1045	2.1531	3.2493	2.6442	1.7931		1.7757	3.5526	4.1714	3.5381
H7	1.1045	2.1531	3.2493	2.6442	1.7931	1.7757		3.5526	4.1714	3.5381
H8	2.7849	2.1236	1.0910	3.3892	2.4704	3.5526	3.5526		1.8666	3.5206
H9	3.5303	2.1425	1.0958	2.7128	3.7668	4.1714	4.1714	1.8666		2.3156
H10	3.2121	1.9153	2.4366	0.9802	4.0500	3.5381	3.5381	3.5206	2.3156

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.165	C1	C2	O4	110.626
C2	C1	H5	111.016	C2	C1	H6	110.495
C2	C1	H7	110.495	C2	C3	H8	120.679
C2	C3	H9	122.117	C2	O4	H10	107.557
C3	C2	O4	124.209	H5	C1	H6	108.867
H5	C1	H7	108.867	H6	C1	H7	106.992
H8	C3	H9	117.204

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

using model chemistry: PBEPBEultrafine/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	-0.546
2	C	0.377
3	C	-0.460
4	O	-0.578
5	H	0.172
6	H	0.181
7	H	0.181
8	H	0.147
9	H	0.128
10	H	0.397

	x	y	z	Total
	-0.174	0.529	0.000	0.557
CHELPG
AIM
ESP

	x	y	z
x	5.698	0.237	0.000
y	0.237	7.123	0.000
z	0.000	0.000	3.126

<r²>	81.075
(<r²>)^1/2	9.004

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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