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	hartrees
Energy at 0K	-192.075818
Energy at 298.15K	-192.082180
HF Energy	-192.075818
Nuclear repulsion energy	119.116066

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3481	3362	3.12
2	A'	3256	3144	11.93
3	A'	3165	3057	6.21
4	A'	3151	3043	13.89
5	A'	3052	2947	15.30
6	A'	1712	1654	100.29
7	A'	1558	1505	12.21
8	A'	1500	1448	14.21
9	A'	1462	1412	12.82
10	A'	1410	1362	2.57
11	A'	1192	1151	120.50
12	A'	1042	1006	23.99
13	A'	985	952	40.33
14	A'	837	808	6.44
15	A'	456	441	17.87
16	A'	393	379	3.13
17	A"	3102	2995	16.77
18	A"	1541	1488	8.22
19	A"	1119	1080	4.50
20	A"	851	822	104.25
21	A"	725	700	6.44
22	A"	506	489	14.95
23	A"	458	442	125.55
24	A"	161	156	1.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.930	-1.079	0.000
C2	0.000	0.107	0.000
C3	0.399	1.385	0.000
O4	-1.331	-0.329	0.000
H5	1.973	-0.753	0.000
H6	0.739	-1.699	0.885
H7	0.739	-1.699	-0.885
H8	1.455	1.628	0.000
H9	-0.302	2.216	0.000
H10	-1.933	0.465	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5068	2.5208	2.3815	1.0928	1.0973	1.0973	2.7578	3.5175	3.2530
C2	1.5068		1.3395	1.4003	2.1520	2.1424	2.1424	2.1050	2.1306	1.9663
C3	2.5208	1.3395		2.4358	2.6549	3.2266	3.2266	1.0828	1.0868	2.5075
O4	2.3815	1.4003	2.4358		3.3305	2.6352	2.6352	3.4044	2.7453	0.9973
H5	1.0928	2.1520	2.6549	3.3305		1.7887	1.7887	2.4372	3.7401	4.0917
H6	1.0973	2.1424	3.2266	2.6352	1.7887		1.7705	3.5163	4.1463	3.5511
H7	1.0973	2.1424	3.2266	2.6352	1.7887	1.7705		3.5163	4.1463	3.5511
H8	2.7578	2.1050	1.0828	3.4044	2.4372	3.5163	3.5163		1.8519	3.5819
H9	3.5175	2.1306	1.0868	2.7453	3.7401	4.1463	4.1463	1.8519		2.3930
H10	3.2530	1.9663	2.5075	0.9973	4.0917	3.5511	3.5511	3.5819	2.3930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.556	C1	C2	O4	109.955
C2	C1	H5	110.746	C2	C1	H6	109.721
C2	C1	H7	109.721	C2	C3	H8	120.313
C2	C3	H9	122.486	C2	O4	H10	109.029
C3	C2	O4	125.489	H5	C1	H6	109.511
H5	C1	H7	109.511	H6	C1	H7	107.569
H8	C3	H9	117.201

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

using model chemistry: TPSSh/3-21G*

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	-0.621
2	C	0.256
3	C	-0.474
4	O	-0.570
5	H	0.212
6	H	0.230
7	H	0.230
8	H	0.199
9	H	0.182
10	H	0.357

	x	y	z	Total
	-0.147	0.701	0.000	0.716
CHELPG
AIM
ESP

	x	y	z
x	5.378	0.225	0.000
y	0.225	6.572	0.000
z	0.000	0.000	2.531

<r²>	81.490
(<r²>)^1/2	9.027

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

using model chemistry: TPSSh/3-21G*

States and conformations

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