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	hartrees
Energy at 0K	-193.137544
Energy at 298.15K	-193.143986
HF Energy	-193.137544
Nuclear repulsion energy	120.835954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3876	3708	32.63
2	A'	3270	3128	8.56
3	A'	3171	3033	12.13
4	A'	3168	3031	6.96
5	A'	3061	2929	16.92
6	A'	1745	1669	163.11
7	A'	1492	1428	9.58
8	A'	1457	1394	1.28
9	A'	1420	1358	50.32
10	A'	1376	1316	7.56
11	A'	1220	1167	156.03
12	A'	1027	983	29.80
13	A'	985	942	8.19
14	A'	879	841	4.19
15	A'	483	462	19.50
16	A'	410	393	1.45
17	A"	3123	2988	13.61
18	A"	1472	1409	10.14
19	A"	1074	1027	0.87
20	A"	812	777	79.49
21	A"	732	701	1.83
22	A"	511	489	0.11
23	A"	446	427	112.92
24	A"	184	176	1.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.875	-1.111	0.000
C2	0.000	0.096	0.000
C3	0.433	1.356	0.000
O4	-1.313	-0.259	0.000
H5	1.927	-0.835	0.000
H6	0.665	-1.724	0.880
H7	0.665	-1.724	-0.880
H8	1.491	1.574	0.000
H9	-0.252	2.197	0.000
H10	-1.847	0.539	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4909	2.5069	2.3476	1.0884	1.0928	1.0928	2.7551	3.4952	3.1828
C2	1.4909		1.3329	1.3596	2.1404	2.1284	2.1284	2.0996	2.1165	1.8993
C3	2.5069	1.3329		2.3785	2.6520	3.2121	3.2121	1.0800	1.0847	2.4227
O4	2.3476	1.3596	2.3785		3.2907	2.6142	2.6142	3.3496	2.6756	0.9600
H5	1.0884	2.1404	2.6520	3.2907		1.7772	1.7772	2.4478	3.7339	4.0165
H6	1.0928	2.1284	3.2121	2.6142	1.7772		1.7606	3.5119	4.1224	3.4938
H7	1.0928	2.1284	3.2121	2.6142	1.7772	1.7606		3.5119	4.1224	3.4938
H8	2.7551	2.0996	1.0800	3.3496	2.4478	3.5119	3.5119		1.8510	3.4952
H9	3.4952	2.1165	1.0847	2.6756	3.7339	4.1224	4.1224	1.8510		2.3016
H10	3.1828	1.8993	2.4227	0.9600	4.0165	3.4938	3.4938	3.4952	2.3016

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.097	C1	C2	O4	110.800
C2	C1	H5	111.203	C2	C1	H6	109.976
C2	C1	H7	109.976	C2	C3	H8	120.598
C2	C3	H9	121.861	C2	O4	H10	108.710
C3	C2	O4	124.103	H5	C1	H6	109.134
H5	C1	H7	109.134	H6	C1	H7	107.329
H8	C3	H9	117.541

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

using model chemistry: mPW1PW91/6-311G**

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	-0.288
2	C	0.076
3	C	-0.306
4	O	-0.360
5	H	0.127
6	H	0.139
7	H	0.139
8	H	0.118
9	H	0.104
10	H	0.250

	x	y	z	Total
	-0.102	0.535	0.000	0.545
CHELPG
AIM
ESP

	x	y	z
x	5.701	0.291	0.000
y	0.291	7.353	0.000
z	0.000	0.000	3.684

<r²>	79.878
(<r²>)^1/2	8.937

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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