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	hartrees
Energy at 0K	-192.585614
Energy at 298.15K	-192.592017
HF Energy	-191.946001
Nuclear repulsion energy	120.157110

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3891	3663	21.74
2	A'	3332	3136	11.49
3	A'	3229	3040	4.65
4	A'	3219	3030	17.59
5	A'	3114	2932	16.86
6	A'	1780	1676	102.96
7	A'	1553	1462	4.45
8	A'	1507	1419	0.77
9	A'	1468	1382	32.41
10	A'	1409	1327	8.32
11	A'	1245	1172	146.21
12	A'	1055	993	28.51
13	A'	1004	945	10.50
14	A'	881	829	7.16
15	A'	482	454	19.17
16	A'	409	385	1.25
17	A"	3187	3000	17.44
18	A"	1531	1442	5.10
19	A"	1105	1040	0.23
20	A"	797	750	60.39
21	A"	738	695	6.34
22	A"	493	465	1.38
23	A"	425	401	122.96
24	A"	182	171	1.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.934	-1.073	0.000
C2	0.000	0.099	0.000
C3	0.367	1.387	0.000
O4	-1.308	-0.330	0.000
H5	1.971	-0.742	0.000
H6	0.756	-1.692	0.881
H7	0.756	-1.692	-0.881
H8	1.411	1.658	0.000
H9	-0.359	2.189	0.000
H10	-1.883	0.444	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4986	2.5241	2.3622	1.0879	1.0909	1.0909	2.7723	3.5094	3.1995
C2	1.4986		1.3394	1.3764	2.1423	2.1337	2.1337	2.1032	2.1214	1.9141
C3	2.5241	1.3394		2.3987	2.6645	3.2253	3.2253	1.0785	1.0825	2.4397
O4	2.3622	1.3764	2.3987		3.3043	2.6251	2.6251	3.3685	2.6923	0.9639
H5	1.0879	2.1423	2.6645	3.3043		1.7755	1.7755	2.4640	3.7440	4.0316
H6	1.0909	2.1337	3.2253	2.6251	1.7755		1.7613	3.5249	4.1331	3.5073
H7	1.0909	2.1337	3.2253	2.6251	1.7755	1.7613		3.5249	4.1331	3.5073
H8	2.7723	2.1032	1.0785	3.3685	2.4640	3.5249	3.5249		1.8481	3.5106
H9	3.5094	2.1214	1.0825	2.6923	3.7440	4.1331	4.1331	1.8481		2.3172
H10	3.1995	1.9141	2.4397	0.9639	4.0316	3.5073	3.5073	3.5106	2.3172

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.506	C1	C2	O4	110.426
C2	C1	H5	110.838	C2	C1	H6	109.979
C2	C1	H7	109.979	C2	C3	H8	120.495
C2	C3	H9	121.944	C2	O4	H10	108.456
C3	C2	O4	124.067	H5	C1	H6	109.155
H5	C1	H7	109.155	H6	C1	H7	107.669
H8	C3	H9	117.560

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

using model chemistry: QCISD/6-31G**

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: QCISD/6-31G**

States and conformations

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