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	hartrees
Energy at 0K	-192.862904
Energy at 298.15K	-192.869364
HF Energy	-192.862904
Nuclear repulsion energy	119.807511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3708	3547	13.23
2	A'	3306	3162	11.89
3	A'	3203	3064	5.03
4	A'	3193	3054	13.48
5	A'	3076	2942	15.56
6	A'	1761	1685	119.80
7	A'	1535	1468	12.71
8	A'	1494	1429	2.74
9	A'	1462	1398	27.48
10	A'	1408	1347	11.75
11	A'	1207	1155	162.44
12	A'	1048	1003	30.25
13	A'	1000	957	17.30
14	A'	880	842	11.60
15	A'	480	459	20.91
16	A'	413	395	2.44
17	A"	3148	3011	13.51
18	A"	1517	1451	11.46
19	A"	1119	1070	6.14
20	A"	877	839	101.66
21	A"	732	700	7.70
22	A"	512	489	2.23
23	A"	466	446	166.03
24	A"	174	166	1.98

Atom	x (Å)	y (Å)	z (Å)
C1	1.019	-0.988	0.000
C2	0.000	0.100	0.000
C3	0.255	1.414	0.000
O4	-1.280	-0.440	0.000
H5	2.030	-0.577	0.000
H6	0.894	-1.626	0.881
H7	0.894	-1.626	-0.881
H8	1.273	1.778	0.000
H9	-0.535	2.160	0.000
H10	-1.964	0.253	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4906	2.5205	2.3632	1.0912	1.0954	1.0954	2.7775	3.5101	3.2309
C2	1.4906		1.3385	1.3888	2.1404	2.1341	2.1341	2.1066	2.1280	1.9698
C3	2.5205	1.3385		2.4065	2.6681	3.2291	3.2291	1.0817	1.0859	2.5039
O4	2.3632	1.3888	2.4065		3.3129	2.6279	2.6279	3.3819	2.7042	0.9740
H5	1.0912	2.1404	2.6681	3.3129		1.7802	1.7802	2.4742	3.7511	4.0797
H6	1.0954	2.1341	3.2291	2.6279	1.7802		1.7625	3.5369	4.1410	3.5317
H7	1.0954	2.1341	3.2291	2.6279	1.7802	1.7625		3.5369	4.1410	3.5317
H8	2.7775	2.1066	1.0817	3.3819	2.4742	3.5369	3.5369		1.8478	3.5783
H9	3.5101	2.1280	1.0859	2.7042	3.7511	4.1410	4.1410	1.8478		2.3826
H10	3.2309	1.9698	2.5039	0.9740	4.0797	3.5317	3.5317	3.5783	2.3826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.886	C1	C2	O4	110.265
C2	C1	H5	111.053	C2	C1	H6	110.288
C2	C1	H7	110.288	C2	C3	H8	120.644
C2	C3	H9	122.394	C2	O4	H10	111.751
C3	C2	O4	123.849	H5	C1	H6	108.996
H5	C1	H7	108.996	H6	C1	H7	107.120
H8	C3	H9	116.962

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

using model chemistry: HSEh1PBE/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	-0.520
2	C	0.329
3	C	-0.414
4	O	-0.631
5	H	0.174
6	H	0.192
7	H	0.192
8	H	0.157
9	H	0.138
10	H	0.384

	x	y	z	Total
	-0.044	0.872	0.000	0.873
CHELPG
AIM
ESP

	x	y	z
x	5.368	0.149	0.000
y	0.149	6.878	0.000
z	0.000	0.000	2.827

<r²>	80.877
(<r²>)^1/2	8.993

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

using model chemistry: HSEh1PBE/6-31G

States and conformations

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