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	hartrees
Energy at 0K	-192.666615
Energy at 298.15K	-192.673187
HF Energy	-192.010756
Nuclear repulsion energy	121.470732

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4043	3727	52.96
2	A'	3363	3100	6.51
3	A'	3260	3005	2.81
4	A'	3253	2999	14.00
5	A'	3149	2903	14.43
6	A'	1810	1669	175.03
7	A'	1560	1438	8.12
8	A'	1524	1405	0.74
9	A'	1484	1368	46.91
10	A'	1424	1313	21.06
11	A'	1265	1166	147.07
12	A'	1074	990	35.25
13	A'	1028	948	10.76
14	A'	902	832	5.30
15	A'	500	461	18.90
16	A'	423	390	1.79
17	A"	3214	2963	10.44
18	A"	1544	1423	7.42
19	A"	1121	1034	0.04
20	A"	888	818	72.28
21	A"	769	709	0.51
22	A"	532	490	1.29
23	A"	434	400	107.49
24	A"	198	183	1.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.890	-1.096	0.000
C2	0.000	0.097	0.000
C3	0.408	1.356	0.000
O4	-1.302	-0.274	0.000
H5	1.930	-0.803	0.000
H6	0.692	-1.704	0.875
H7	0.692	-1.704	-0.875
H8	1.455	1.585	0.000
H9	-0.286	2.177	0.000
H10	-1.858	0.496	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4886	2.4985	2.3414	1.0800	1.0838	1.0838	2.7395	3.4779	3.1760
C2	1.4886		1.3232	1.3537	2.1292	2.1186	2.1186	2.0809	2.0994	1.9003
C3	2.4985	1.3232		2.3621	2.6406	3.1952	3.1952	1.0713	1.0757	2.4240
O4	2.3414	1.3537	2.3621		3.2747	2.6050	2.6050	3.3247	2.6525	0.9493
H5	1.0800	2.1292	2.6406	3.2747		1.7639	1.7639	2.4342	3.7133	4.0041
H6	1.0838	2.1186	3.1952	2.6050	1.7639		1.7491	3.4881	4.0970	3.4794
H7	1.0838	2.1186	3.1952	2.6050	1.7639	1.7491		3.4881	4.0970	3.4794
H8	2.7395	2.0809	1.0713	3.3247	2.4342	3.4881	3.4881		1.8392	3.4873
H9	3.4779	2.0994	1.0757	2.6525	3.7133	4.0970	4.0970	1.8392		2.3013
H10	3.1760	1.9003	2.4240	0.9493	4.0041	3.4794	3.4794	3.4873	2.3013

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.289	C1	C2	O4	110.845
C2	C1	H5	110.978	C2	C1	H6	109.894
C2	C1	H7	109.894	C2	C3	H8	120.327
C2	C3	H9	121.790	C2	O4	H10	109.971
C3	C2	O4	123.866	H5	C1	H6	109.207
H5	C1	H7	109.207	H6	C1	H7	107.592
H8	C3	H9	117.883

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

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

States and conformations

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