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	hartrees
Energy at 0K	-193.068557
Energy at 298.15K	-193.074995
HF Energy	-192.801341
Nuclear repulsion energy	120.698982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3836	3836	36.97
2	A'	3270	3270	6.77
3	A'	3169	3169	3.30
4	A'	3162	3162	12.72
5	A'	3059	3059	15.60
6	A'	1718	1718	151.00
7	A'	1506	1506	10.23
8	A'	1465	1465	1.74
9	A'	1424	1424	30.73
10	A'	1364	1364	22.18
11	A'	1207	1207	137.37
12	A'	1029	1029	35.59
13	A'	987	987	15.05
14	A'	868	868	6.19
15	A'	482	482	17.90
16	A'	412	412	1.57
17	A"	3117	3117	9.70
18	A"	1490	1490	7.88
19	A"	1078	1078	0.00
20	A"	822	822	68.89
21	A"	733	733	0.29
22	A"	506	506	1.54
23	A"	435	435	99.46
24	A"	188	188	1.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.928	-1.071	0.000
C2	0.000	0.096	0.000
C3	0.368	1.378	0.000
O4	-1.302	-0.320	0.000
H5	1.963	-0.743	0.000
H6	0.751	-1.691	0.878
H7	0.751	-1.691	-0.878
H8	1.411	1.645	0.000
H9	-0.357	2.179	0.000
H10	-1.883	0.445	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4909	2.5116	2.3524	1.0853	1.0895	1.0895	2.7580	3.4947	3.1940
C2	1.4909		1.3334	1.3666	2.1348	2.1280	2.1280	2.0951	2.1133	1.9153
C3	2.5116	1.3334		2.3816	2.6537	3.2147	3.2147	1.0767	1.0810	2.4368
O4	2.3524	1.3666	2.3816		3.2916	2.6194	2.6194	3.3498	2.6718	0.9617
H5	1.0853	2.1348	2.6537	3.2916		1.7714	1.7714	2.4509	3.7315	4.0256
H6	1.0895	2.1280	3.2147	2.6194	1.7714		1.7559	3.5119	4.1202	3.5032
H7	1.0895	2.1280	3.2147	2.6194	1.7714	1.7559		3.5119	4.1202	3.5032
H8	2.7580	2.0951	1.0767	3.3498	2.4509	3.5119	3.5119		1.8477	3.5060
H9	3.4947	2.1133	1.0810	2.6718	3.7315	4.1202	4.1202	1.8477		2.3095
H10	3.1940	1.9153	2.4368	0.9617	4.0256	3.5032	3.5032	3.5060	2.3095

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.476	C1	C2	O4	110.743
C2	C1	H5	110.945	C2	C1	H6	110.142
C2	C1	H7	110.142	C2	C3	H8	120.382
C2	C3	H9	121.808	C2	O4	H10	109.468
C3	C2	O4	123.781	H5	C1	H6	109.075
H5	C1	H7	109.075	H6	C1	H7	107.380
H8	C3	H9	117.810

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

using model chemistry: B2PLYP=FULL/6-311+G(3df,2p)

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=FULL/6-311+G(3df,2p)

States and conformations

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