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	hartrees
Energy at 0K	-190.465639
Energy at 298.15K	-190.471764
HF Energy	-190.465639
Nuclear repulsion energy	118.444948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3812	3367	19.31
2	A'	3610	3188	0.88
3	A'	3547	3132	0.02
4	A'	3449	3046	25.63
5	A'	3355	2963	0.12
6	A'	1891	1670	63.73
7	A'	1680	1484	7.89
8	A'	1616	1427	0.19
9	A'	1569	1385	18.00
10	A'	1550	1369	0.78
11	A'	1357	1198	68.77
12	A'	1100	971	5.44
13	A'	1055	932	5.65
14	A'	916	809	1.04
15	A'	472	417	10.15
16	A'	400	353	1.89
17	A"	3512	3101	0.02
18	A"	1670	1474	4.51
19	A"	1164	1028	4.44
20	A"	872	770	36.79
21	A"	760	671	0.55
22	A"	545	481	64.92
23	A"	498	440	21.33
24	A"	113	99	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.876	-1.150	0.000
C2	0.000	0.102	0.000
C3	0.475	1.357	0.000
O4	-1.363	-0.238	0.000
H5	1.936	-0.870	0.000
H6	0.669	-1.764	0.889
H7	0.669	-1.764	-0.889
H8	1.545	1.553	0.000
H9	-0.191	2.222	0.000
H10	-1.825	0.671	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5279	2.5395	2.4179	1.0962	1.0998	1.0998	2.7854	3.5373	3.2578
C2	1.5279		1.3424	1.4048	2.1657	2.1725	2.1725	2.1203	2.1294	1.9121
C3	2.5395	1.3424		2.4335	2.6635	3.2515	3.2515	1.0884	1.0915	2.4004
O4	2.4179	1.4048	2.4335		3.3588	2.6930	2.6930	3.4158	2.7252	1.0192
H5	1.0962	2.1657	2.6635	3.3588		1.7870	1.7870	2.4545	3.7528	4.0643
H6	1.0998	2.1725	3.2515	2.6930	1.7870		1.7775	3.5447	4.1742	3.5977
H7	1.0998	2.1725	3.2515	2.6930	1.7870	1.7775		3.5447	4.1742	3.5977
H8	2.7854	2.1203	1.0884	3.4158	2.4545	3.5447	3.5447		1.8604	3.4844
H9	3.5373	2.1294	1.0915	2.7252	3.7528	4.1742	4.1742	1.8604		2.2539
H10	3.2578	1.9121	2.4004	1.0192	4.0643	3.5977	3.5977	3.4844	2.2539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.316	C1	C2	O4	111.002
C2	C1	H5	110.153	C2	C1	H6	110.480
C2	C1	H7	110.480	C2	C3	H8	121.093
C2	C3	H9	121.726	C2	O4	H10	102.994
C3	C2	O4	124.683	H5	C1	H6	108.924
H5	C1	H7	108.924	H6	C1	H7	107.822
H8	C3	H9	117.180

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

using model chemistry: HSEh1PBE/STO-3G

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	-0.241
2	C	0.083
3	C	-0.230
4	O	-0.225
5	H	0.090
6	H	0.092
7	H	0.092
8	H	0.076
9	H	0.063
10	H	0.201

	x	y	z	Total
	-0.137	0.489	0.000	0.507
CHELPG
AIM
ESP

	x	y	z
x	3.472	0.238	0.000
y	0.238	4.042	0.000
z	0.000	0.000	1.187

<r²>	81.196
(<r²>)^1/2	9.011

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

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