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	hartrees
Energy at 0K	-192.021120
Energy at 298.15K	-192.027803
HF Energy	-192.021120
Nuclear repulsion energy	121.598886

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4167	3777	64.05
2	A'	3386	3069	11.72
3	A'	3289	2981	5.37
4	A'	3268	2962	22.20
5	A'	3174	2877	23.13
6	A'	1851	1678	216.99
7	A'	1608	1458	5.81
8	A'	1577	1430	2.28
9	A'	1537	1393	45.73
10	A'	1467	1330	26.61
11	A'	1310	1187	154.91
12	A'	1113	1009	40.55
13	A'	1066	966	18.40
14	A'	913	828	5.07
15	A'	520	471	19.83
16	A'	439	398	2.08
17	A"	3224	2923	19.82
18	A"	1592	1443	6.71
19	A"	1167	1058	0.19
20	A"	940	852	87.05
21	A"	796	722	0.91
22	A"	560	508	0.96
23	A"	438	397	116.31
24	A"	209	190	1.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.880	-1.108	0.000
C2	0.000	0.099	0.000
C3	0.421	1.348	0.000
O4	-1.303	-0.254	0.000
H5	1.923	-0.828	0.000
H6	0.673	-1.713	0.874
H7	0.673	-1.713	-0.874
H8	1.468	1.569	0.000
H9	-0.264	2.177	0.000
H10	-1.855	0.507	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4933	2.4982	2.3438	1.0794	1.0835	1.0835	2.7405	3.4777	3.1758
C2	1.4933		1.3182	1.3499	2.1346	2.1212	2.1212	2.0775	2.0945	1.8992
C3	2.4982	1.3182		2.3534	2.6443	3.1932	3.1932	1.0700	1.0747	2.4262
O4	2.3438	1.3499	2.3534		3.2763	2.6068	2.6068	3.3168	2.6438	0.9401
H5	1.0794	2.1346	2.6443	3.2763		1.7633	1.7633	2.4403	3.7162	4.0066
H6	1.0835	2.1212	3.1932	2.6068	1.7633		1.7489	3.4882	4.0950	3.4757
H7	1.0835	2.1212	3.1932	2.6068	1.7633	1.7489		3.4882	4.0950	3.4757
H8	2.7405	2.0775	1.0700	3.3168	2.4403	3.4882	3.4882		1.8348	3.4883
H9	3.4777	2.0945	1.0747	2.6438	3.7162	4.0950	4.0950	1.8348		2.3067
H10	3.1758	1.8992	2.4262	0.9401	4.0066	3.4757	3.4757	3.4883	2.3067

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.273	C1	C2	O4	110.947
C2	C1	H5	111.118	C2	C1	H6	109.789
C2	C1	H7	109.789	C2	C3	H8	120.542
C2	C3	H9	121.829	C2	O4	H10	110.788
C3	C2	O4	123.781	H5	C1	H6	109.224
H5	C1	H7	109.224	H6	C1	H7	107.626
H8	C3	H9	117.628

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

using model chemistry: HF/Def2TZVPP

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	-0.125
2	C	0.229
3	C	-0.216
4	O	-0.404
5	H	0.068
6	H	0.071
7	H	0.071
8	H	0.053
9	H	0.034
10	H	0.216

	x	y	z	Total
	-0.007	0.515	0.000	0.515
CHELPG
AIM
ESP

	x	y	z
x	5.716	0.355	0.000
y	0.355	7.521	0.000
z	0.000	0.000	4.433

<r²>	79.447
(<r²>)^1/2	8.913

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

using model chemistry: HF/Def2TZVPP

States and conformations

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