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	hartrees
Energy at 0K	-192.041032
Energy at 298.15K	-192.047399
HF Energy	-192.041032
Nuclear repulsion energy	119.937069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3556	3484	11.06
2	A'	3223	3157	8.01
3	A'	3119	3056	9.09
4	A'	3116	3053	3.89
5	A'	2995	2934	11.02
6	A'	1728	1693	118.45
7	A'	1468	1438	15.45
8	A'	1433	1404	6.26
9	A'	1402	1374	42.72
10	A'	1373	1345	5.25
11	A'	1157	1134	172.56
12	A'	1005	985	28.01
13	A'	964	945	6.01
14	A'	881	863	7.76
15	A'	466	457	22.49
16	A'	403	395	2.03
17	A"	3068	3006	8.45
18	A"	1448	1418	15.38
19	A"	1074	1052	8.47
20	A"	815	799	102.23
21	A"	706	692	7.68
22	A"	503	493	26.70
23	A"	477	467	130.16
24	A"	169	165	2.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.991	-1.004	0.000
C2	0.000	0.096	0.000
C3	0.286	1.405	0.000
O4	-1.283	-0.413	0.000
H5	2.018	-0.612	0.000
H6	0.852	-1.648	0.887
H7	0.852	-1.648	-0.887
H8	1.323	1.746	0.000
H9	-0.492	2.176	0.000
H10	-1.954	0.312	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4801	2.5102	2.3488	1.1000	1.1048	1.1048	2.7700	3.5091	3.2249
C2	1.4801		1.3406	1.3799	2.1385	2.1341	2.1341	2.1149	2.1381	1.9655
C3	2.5102	1.3406		2.4017	2.6584	3.2298	3.2298	1.0908	1.0955	2.4926
O4	2.3488	1.3799	2.4017		3.3068	2.6211	2.6211	3.3836	2.7077	0.9877
H5	1.1000	2.1385	2.6584	3.3068		1.7947	1.7947	2.4580	3.7514	4.0777
H6	1.1048	2.1341	3.2298	2.6211	1.7947		1.7736	3.5396	4.1499	3.5357
H7	1.1048	2.1341	3.2298	2.6211	1.7947	1.7736		3.5396	4.1499	3.5357
H8	2.7700	2.1149	1.0908	3.3836	2.4580	3.5396	3.5396		1.8647	3.5764
H9	3.5091	2.1381	1.0955	2.7077	3.7514	4.1499	4.1499	1.8647		2.3695
H10	3.2249	1.9655	2.4926	0.9877	4.0777	3.5357	3.5357	3.5764	2.3695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.658	C1	C2	O4	110.374
C2	C1	H5	111.102	C2	C1	H6	110.453
C2	C1	H7	110.453	C2	C3	H8	120.527
C2	C3	H9	122.415	C2	O4	H10	111.155
C3	C2	O4	123.968	H5	C1	H6	108.971
H5	C1	H7	108.971	H6	C1	H7	106.775
H8	C3	H9	117.058

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

using model chemistry: LSDA/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	-0.548
2	C	0.296
3	C	-0.398
4	O	-0.573
5	H	0.176
6	H	0.196
7	H	0.196
8	H	0.148
9	H	0.126
10	H	0.381

	x	y	z	Total
	-0.180	0.773	0.000	0.794
CHELPG
AIM
ESP

	x	y	z
x	5.632	0.129	0.000
y	0.129	7.027	0.000
z	0.000	0.000	2.900

<r²>	80.594
(<r²>)^1/2	8.977

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

using model chemistry: LSDA/6-31G

States and conformations

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