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	hartrees
Energy at 0K	-192.961618
Energy at 298.15K	-192.967948
HF Energy	-192.961618
Nuclear repulsion energy	118.821567

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3552	3552	5.85
2	A'	3222	3222	19.06
3	A'	3121	3121	7.66
4	A'	3109	3109	20.40
5	A'	2997	2997	24.49
6	A'	1694	1694	101.89
7	A'	1510	1510	10.72
8	A'	1462	1462	5.08
9	A'	1432	1432	13.95
10	A'	1363	1363	8.14
11	A'	1175	1175	134.30
12	A'	1021	1021	27.63
13	A'	966	966	29.17
14	A'	838	838	13.93
15	A'	470	470	18.57
16	A'	406	406	2.47
17	A"	3063	3063	23.12
18	A"	1492	1492	8.98
19	A"	1093	1093	3.46
20	A"	814	814	89.45
21	A"	704	704	6.31
22	A"	489	489	3.70
23	A"	451	451	147.80
24	A"	162	162	1.91

Atom	x (Å)	y (Å)	z (Å)
C1	1.045	-0.977	0.000
C2	0.000	0.101	0.000
C3	0.233	1.430	0.000
O4	-1.287	-0.468	0.000
H5	2.051	-0.544	0.000
H6	0.933	-1.621	0.885
H7	0.933	-1.621	-0.885
H8	1.250	1.811	0.000
H9	-0.571	2.165	0.000
H10	-1.972	0.236	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5016	2.5400	2.3863	1.0960	1.1003	1.1003	2.7962	3.5341	3.2522
C2	1.5016		1.3487	1.4070	2.1505	2.1494	2.1494	2.1185	2.1419	1.9771
C3	2.5400	1.3487		2.4314	2.6833	3.2525	3.2525	1.0863	1.0905	2.5078
O4	2.3863	1.4070	2.4314		3.3389	2.6531	2.6531	3.4106	2.7291	0.9833
H5	1.0960	2.1505	2.6833	3.3389		1.7875	1.7875	2.4877	3.7709	4.0988
H6	1.1003	2.1494	3.2525	2.6531	1.7875		1.7708	3.5588	4.1694	3.5601
H7	1.1003	2.1494	3.2525	2.6531	1.7875	1.7708		3.5588	4.1694	3.5601
H8	2.7962	2.1185	1.0863	3.4106	2.4877	3.5588	3.5588		1.8559	3.5870
H9	3.5341	2.1419	1.0905	2.7291	3.7709	4.1694	4.1694	1.8559		2.3842
H10	3.2522	1.9771	2.5078	0.9833	4.0988	3.5601	3.5601	3.5870	2.3842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.948	C1	C2	O4	110.217
C2	C1	H5	110.791	C2	C1	H6	110.446
C2	C1	H7	110.446	C2	C3	H8	120.536
C2	C3	H9	122.480	C2	O4	H10	110.357
C3	C2	O4	123.835	H5	C1	H6	108.951
H5	C1	H7	108.951	H6	C1	H7	107.164
H8	C3	H9	116.984

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

using model chemistry: B97D3/6-31G

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	-0.459
2	C	0.312
3	C	-0.366
4	O	-0.590
5	H	0.153
6	H	0.169
7	H	0.169
8	H	0.133
9	H	0.115
10	H	0.365

	x	y	z	Total
	-0.055	0.826	0.000	0.828
CHELPG
AIM
ESP

	x	y	z
x	5.617	0.103	0.000
y	0.103	7.068	0.000
z	0.000	0.000	2.874

<r²>	81.950
(<r²>)^1/2	9.053

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

using model chemistry: B97D3/6-31G

States and conformations

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