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	hartrees
Energy at 0K	-191.287983
Energy at 298.15K	-191.294351
HF Energy	-190.866150
Nuclear repulsion energy	118.650661

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3534	3436	1.59
2	A'	3238	3148	9.52
3	A'	3149	3062	4.45
4	A'	3133	3046	14.10
5	A'	3050	2966	11.41
6	A'	1740	1692	56.66
7	A'	1579	1535	8.92
8	A'	1520	1478	10.01
9	A'	1481	1440	11.54
10	A'	1431	1391	0.82
11	A'	1217	1183	127.11
12	A'	1062	1033	18.03
13	A'	988	960	38.66
14	A'	830	807	8.06
15	A'	472	459	17.37
16	A'	403	392	3.65
17	A"	3106	3020	15.01
18	A"	1557	1514	5.98
19	A"	1134	1102	3.09
20	A"	876	852	78.25
21	A"	733	713	7.00
22	A"	492	479	3.29
23	A"	424	412	149.88
24	A"	156	152	1.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.978	-1.051	0.000
C2	0.000	0.108	0.000
C3	0.342	1.404	0.000
O4	-1.324	-0.379	0.000
H5	2.011	-0.682	0.000
H6	0.812	-1.674	0.889
H7	0.812	-1.674	-0.889
H8	1.385	1.702	0.000
H9	-0.397	2.205	0.000
H10	-1.955	0.386	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5168	2.5358	2.3982	1.0962	1.0984	1.0984	2.7830	3.5342	3.2658
C2	1.5168		1.3398	1.4106	2.1604	2.1513	2.1513	2.1119	2.1338	1.9741
C3	2.5358	1.3398		2.4397	2.6712	3.2383	3.2383	1.0855	1.0896	2.5120
O4	2.3982	1.4106	2.4397		3.3482	2.6517	2.6517	3.4164	2.7453	0.9911
H5	1.0962	2.1604	2.6712	3.3482		1.7918	1.7918	2.4649	3.7589	4.1064
H6	1.0984	2.1513	3.2383	2.6517	1.7918		1.7778	3.5384	4.1595	3.5622
H7	1.0984	2.1513	3.2383	2.6517	1.7918	1.7778		3.5384	4.1595	3.5622
H8	2.7830	2.1119	1.0855	3.4164	2.4649	3.5384	3.5384		1.8516	3.5902
H9	3.5342	2.1338	1.0896	2.7453	3.7589	4.1595	4.1595	1.8516		2.3954
H10	3.2658	1.9741	2.5120	0.9911	4.1064	3.5622	3.5622	3.5902	2.3954

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.055	C1	C2	O4	109.958
C2	C1	H5	110.505	C2	C1	H6	109.655
C2	C1	H7	109.655	C2	C3	H8	120.742
C2	C3	H9	122.559	C2	O4	H10	109.321
C3	C2	O4	124.988	H5	C1	H6	109.468
H5	C1	H7	109.468	H6	C1	H7	108.050
H8	C3	H9	116.698

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

using model chemistry: CCD/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: CCD/3-21G

States and conformations

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