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	hartrees
Energy at 0K	-193.057936
Energy at 298.15K	-193.064262
HF Energy	-193.057936
Nuclear repulsion energy	119.888784

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3683	3683	8.67
2	A'	3180	3180	18.12
3	A'	3087	3087	22.35
4	A'	3082	3082	12.18
5	A'	2982	2982	29.64
6	A'	1682	1682	140.88
7	A'	1482	1482	9.91
8	A'	1438	1438	3.88
9	A'	1397	1397	27.03
10	A'	1349	1349	7.08
11	A'	1196	1196	150.95
12	A'	1008	1008	32.02
13	A'	964	964	15.85
14	A'	846	846	5.39
15	A'	476	476	18.05
16	A'	407	407	1.78
17	A"	3034	3034	25.44
18	A"	1462	1462	9.53
19	A"	1059	1059	0.38
20	A"	745	745	82.98
21	A"	706	706	0.97
22	A"	489	489	0.94
23	A"	455	455	118.64
24	A"	171	171	1.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.897	-1.105	0.000
C2	0.000	0.097	0.000
C3	0.418	1.373	0.000
O4	-1.321	-0.283	0.000
H5	1.950	-0.811	0.000
H6	0.702	-1.727	0.883
H7	0.702	-1.727	-0.883
H8	1.478	1.610	0.000
H9	-0.279	2.212	0.000
H10	-1.871	0.515	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4992	2.5239	2.3652	1.0936	1.0982	1.0982	2.7766	3.5193	3.2071
C2	1.4992		1.3433	1.3746	2.1507	2.1447	2.1447	2.1154	2.1339	1.9174
C3	2.5239	1.3433		2.4017	2.6676	3.2364	3.2364	1.0858	1.0909	2.4449
O4	2.3652	1.3746	2.4017		3.3134	2.6379	2.6379	3.3791	2.7040	0.9692
H5	1.0936	2.1507	2.6676	3.3134		1.7830	1.7830	2.4666	3.7559	4.0446
H6	1.0982	2.1447	3.2364	2.6379	1.7830		1.7669	3.5388	4.1548	3.5254
H7	1.0982	2.1447	3.2364	2.6379	1.7830	1.7669		3.5388	4.1548	3.5254
H8	2.7766	2.1154	1.0858	3.3791	2.4666	3.5388	3.5388		1.8570	3.5235
H9	3.5193	2.1339	1.0909	2.7040	3.7559	4.1548	4.1548	1.8570		2.3271
H10	3.2071	1.9174	2.4449	0.9692	4.0446	3.5254	3.5254	3.5235	2.3271

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.130	C1	C2	O4	110.704
C2	C1	H5	111.130	C2	C1	H6	110.367
C2	C1	H7	110.367	C2	C3	H8	120.748
C2	C3	H9	122.137	C2	O4	H10	108.549
C3	C2	O4	124.165	H5	C1	H6	108.878
H5	C1	H7	108.878	H6	C1	H7	107.114
H8	C3	H9	117.115

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

using model chemistry: B97D3/6-311G*

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	-0.632
2	C	0.269
3	C	-0.536
4	O	-0.521
5	H	0.214
6	H	0.220
7	H	0.220
8	H	0.197
9	H	0.183
10	H	0.385

	x	y	z	Total
	-0.167	0.609	0.000	0.632
CHELPG
AIM
ESP

	x	y	z
x	5.897	0.254	0.000
y	0.254	7.548	0.000
z	0.000	0.000	3.655

<r²>	81.027
(<r²>)^1/2	9.002

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

using model chemistry: B97D3/6-311G*

States and conformations

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