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	hartrees
Energy at 0K	-191.293462
Energy at 298.15K	-191.299811
HF Energy	-190.865637
Nuclear repulsion energy	118.489260

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3496	3389	2.34
2	A'	3227	3128	9.88
3	A'	3138	3041	4.41
4	A'	3121	3025	14.00
5	A'	3039	2945	11.96
6	A'	1718	1665	65.53
7	A'	1574	1526	9.77
8	A'	1514	1467	11.34
9	A'	1476	1431	10.31
10	A'	1422	1378	0.67
11	A'	1209	1172	119.19
12	A'	1058	1025	18.41
13	A'	982	952	39.40
14	A'	823	797	7.32
15	A'	469	455	17.68
16	A'	401	388	3.43
17	A"	3094	2999	15.17
18	A"	1553	1506	5.95
19	A"	1130	1095	2.90
20	A"	861	834	80.50
21	A"	727	704	7.81
22	A"	491	476	6.91
23	A"	431	418	143.22
24	A"	152	147	1.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.983	-1.049	0.000
C2	0.000	0.108	0.000
C3	0.338	1.408	0.000
O4	-1.324	-0.385	0.000
H5	2.014	-0.676	0.000
H6	0.819	-1.673	0.889
H7	0.819	-1.673	-0.889
H8	1.381	1.710	0.000
H9	-0.404	2.206	0.000
H10	-1.957	0.381	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5182	2.5402	2.4006	1.0967	1.0990	1.0990	2.7871	3.5386	3.2688
C2	1.5182		1.3429	1.4130	2.1613	2.1529	2.1529	2.1146	2.1368	1.9755
C3	2.5402	1.3429		2.4445	2.6745	3.2429	3.2429	1.0860	1.0901	2.5134
O4	2.4006	1.4130	2.4445		3.3508	2.6539	2.6539	3.4211	2.7495	0.9935
H5	1.0967	2.1613	2.6745	3.3508		1.7929	1.7929	2.4681	3.7626	4.1089
H6	1.0990	2.1529	3.2429	2.6539	1.7929		1.7789	3.5427	4.1640	3.5657
H7	1.0990	2.1529	3.2429	2.6539	1.7929	1.7789		3.5427	4.1640	3.5657
H8	2.7871	2.1146	1.0860	3.4211	2.4681	3.5427	3.5427		1.8533	3.5921
H9	3.5386	2.1368	1.0901	2.7495	3.7626	4.1640	4.1640	1.8533		2.3957
H10	3.2688	1.9755	2.5134	0.9935	4.1089	3.5657	3.5657	3.5921	2.3957

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.098	C1	C2	O4	109.916
C2	C1	H5	110.454	C2	C1	H6	109.657
C2	C1	H7	109.657	C2	C3	H8	120.688
C2	C3	H9	122.527	C2	O4	H10	109.112
C3	C2	O4	124.986	H5	C1	H6	109.486
H5	C1	H7	109.486	H6	C1	H7	108.062
H8	C3	H9	116.786

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

using model chemistry: QCISD/3-21G

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/3-21G

States and conformations

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