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	hartrees
Energy at 0K	-192.604089
Energy at 298.15K	-192.610499
HF Energy	-191.952254
Nuclear repulsion energy	119.750219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3846	3846	28.30
2	A'	3292	3292	8.97
3	A'	3188	3188	11.47
4	A'	3186	3186	6.99
5	A'	3076	3076	18.67
6	A'	1765	1765	119.99
7	A'	1494	1494	4.01
8	A'	1472	1472	0.85
9	A'	1431	1431	46.86
10	A'	1388	1388	1.20
11	A'	1245	1245	144.18
12	A'	1031	1031	25.16
13	A'	989	989	6.94
14	A'	878	878	6.77
15	A'	476	476	18.69
16	A'	404	404	1.10
17	A"	3150	3150	14.38
18	A"	1475	1475	6.50
19	A"	1075	1075	0.21
20	A"	806	806	59.82
21	A"	731	731	2.56
22	A"	503	503	0.28
23	A"	435	435	107.84
24	A"	181	181	1.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.860	-1.137	0.000
C2	0.000	0.097	0.000
C3	0.464	1.362	0.000
O4	-1.329	-0.239	0.000
H5	1.928	-0.876	0.000
H6	0.636	-1.751	0.890
H7	0.636	-1.751	-0.890
H8	1.539	1.556	0.000
H9	-0.213	2.223	0.000
H10	-1.837	0.583	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5037	2.5301	2.3661	1.1001	1.1038	1.1038	2.7776	3.5274	3.1986
C2	1.5037		1.3478	1.3710	2.1596	2.1471	2.1471	2.1209	2.1372	1.9001
C3	2.5301	1.3478		2.4042	2.6739	3.2421	3.2421	1.0917	1.0958	2.4290
O4	2.3661	1.3710	2.4042		3.3192	2.6345	2.6345	3.3835	2.7033	0.9666
H5	1.1001	2.1596	2.6739	3.3192		1.7965	1.7965	2.4629	3.7668	4.0378
H6	1.1038	2.1471	3.2421	2.6345	1.7965		1.7795	3.5417	4.1601	3.5152
H7	1.1038	2.1471	3.2421	2.6345	1.7965	1.7795		3.5417	4.1601	3.5152
H8	2.7776	2.1209	1.0917	3.3835	2.4629	3.5417	3.5417		1.8746	3.5125
H9	3.5274	2.1372	1.0958	2.7033	3.7668	4.1601	4.1601	1.8746		2.3071
H10	3.1986	1.9001	2.4290	0.9666	4.0378	3.5152	3.5152	3.5125	2.3071

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.975	C1	C2	O4	110.700
C2	C1	H5	111.124	C2	C1	H6	109.907
C2	C1	H7	109.907	C2	C3	H8	120.408
C2	C3	H9	121.648	C2	O4	H10	107.484
C3	C2	O4	124.325	H5	C1	H6	109.201
H5	C1	H7	109.201	H6	C1	H7	107.420
H8	C3	H9	117.945

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

using model chemistry: CCSD=FULL/cc-pVDZ

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: CCSD=FULL/cc-pVDZ

States and conformations

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