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	hartrees
Energy at 0K	-192.987404
Energy at 298.15K
HF Energy	-192.766799
Nuclear repulsion energy	120.428108

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3804	3804	18.65
2	A'	3269	3269	12.02
3	A'	3169	3169	9.39
4	A'	3167	3167	15.57
5	A'	3068	3068	19.62
6	A'	1732	1732	142.08
7	A'	1526	1526	10.07
8	A'	1483	1483	2.11
9	A'	1444	1444	35.74
10	A'	1391	1391	8.47
11	A'	1236	1236	161.13
12	A'	1042	1042	31.27
13	A'	995	995	12.73
14	A'	872	872	5.77
15	A'	485	485	19.68
16	A'	412	412	1.61
17	A"	3126	3126	17.94
18	A"	1506	1506	10.02
19	A"	1091	1091	0.33
20	A"	786	786	85.96
21	A"	732	732	2.61
22	A"	502	502	0.04
23	A"	456	456	127.48
24	A"	180	180	1.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.902	-1.094	0.000
C2	0.000	0.098	0.000
C3	0.404	1.373	0.000
O4	-1.311	-0.292	0.000
H5	1.949	-0.797	0.000
H6	0.708	-1.712	0.880
H7	0.708	-1.712	-0.880
H8	1.456	1.618	0.000
H9	-0.299	2.199	0.000
H10	-1.873	0.490	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4948	2.5167	2.3537	1.0884	1.0922	1.0922	2.7688	3.5054	3.1950
C2	1.4948		1.3375	1.3676	2.1445	2.1332	2.1332	2.1054	2.1225	1.9132
C3	2.5167	1.3375		2.3902	2.6634	3.2222	3.2222	1.0801	1.0849	2.4418
O4	2.3537	1.3676	2.3902		3.2987	2.6203	2.6203	3.3624	2.6890	0.9630
H5	1.0884	2.1445	2.6634	3.2987		1.7752	1.7752	2.4653	3.7454	4.0324
H6	1.0922	2.1332	3.2222	2.6203	1.7752		1.7590	3.5252	4.1334	3.5047
H7	1.0922	2.1332	3.2222	2.6203	1.7752	1.7590		3.5252	4.1334	3.5047
H8	2.7688	2.1054	1.0801	3.3624	2.4653	3.5252	3.5252		1.8481	3.5145
H9	3.5054	2.1225	1.0849	2.6890	3.7454	4.1334	4.1334	1.8481		2.3233
H10	3.1950	1.9132	2.4418	0.9630	4.0324	3.5047	3.5047	3.5145	2.3233

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.296	C1	C2	O4	110.552
C2	C1	H5	111.260	C2	C1	H6	110.123
C2	C1	H7	110.123	C2	C3	H8	120.748
C2	C3	H9	122.029	C2	O4	H10	109.117
C3	C2	O4	124.152	H5	C1	H6	108.986
H5	C1	H7	108.986	H6	C1	H7	107.265
H8	C3	H9	117.223

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

using model chemistry: B2PLYP=FULLultrafine/6-311G*

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

using model chemistry: B2PLYP=FULLultrafine/6-311G*

States and conformations

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