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	hartrees
Energy at 0K	-192.068949
Energy at 298.15K	-192.075372
HF Energy	-192.068949
Nuclear repulsion energy	119.401238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3494	3371	3.27
2	A'	3264	3150	9.38
3	A'	3172	3061	5.16
4	A'	3159	3048	11.55
5	A'	3060	2953	13.31
6	A'	1726	1665	106.04
7	A'	1558	1503	11.49
8	A'	1503	1450	13.92
9	A'	1466	1414	14.35
10	A'	1416	1366	2.47
11	A'	1199	1157	130.59
12	A'	1050	1013	21.63
13	A'	992	957	40.70
14	A'	844	815	5.99
15	A'	471	455	17.72
16	A'	406	392	3.23
17	A"	3107	2997	14.43
18	A"	1540	1486	8.52
19	A"	1125	1085	6.39
20	A"	865	835	98.61
21	A"	730	704	6.58
22	A"	514	496	10.75
23	A"	458	442	130.35
24	A"	164	158	1.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.927	-1.080	0.000
C2	0.000	0.106	0.000
C3	0.399	1.380	0.000
O4	-1.327	-0.323	0.000
H5	1.970	-0.759	0.000
H6	0.737	-1.700	0.883
H7	0.737	-1.700	-0.883
H8	1.451	1.628	0.000
H9	-0.303	2.208	0.000
H10	-1.932	0.467	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5052	2.5161	2.3783	1.0912	1.0959	1.0959	2.7577	3.5107	3.2508
C2	1.5052		1.3352	1.3944	2.1518	2.1409	2.1409	2.1026	2.1241	1.9654
C3	2.5161	1.3352		2.4241	2.6544	3.2218	3.2218	1.0809	1.0854	2.5031
O4	2.3783	1.3944	2.4241		3.3261	2.6338	2.6338	3.3940	2.7299	0.9944
H5	1.0912	2.1518	2.6544	3.3261		1.7852	1.7852	2.4426	3.7379	4.0903
H6	1.0959	2.1409	3.2218	2.6338	1.7852		1.7667	3.5160	4.1393	3.5492
H7	1.0959	2.1409	3.2218	2.6338	1.7852	1.7667		3.5160	4.1393	3.5492
H8	2.7577	2.1026	1.0809	3.3940	2.4426	3.5160	3.5160		1.8474	3.5764
H9	3.5107	2.1241	1.0854	2.7299	3.7379	4.1393	4.1393	1.8474		2.3845
H10	3.2508	1.9654	2.5031	0.9944	4.0903	3.5492	3.5492	3.5764	2.3845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.597	C1	C2	O4	110.150
C2	C1	H5	110.934	C2	C1	H6	109.782
C2	C1	H7	109.782	C2	C3	H8	120.614
C2	C3	H9	122.355	C2	O4	H10	109.585
C3	C2	O4	125.254	H5	C1	H6	109.424
H5	C1	H7	109.424	H6	C1	H7	107.424
H8	C3	H9	117.031

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	-0.591
2	C	0.277
3	C	-0.444
4	O	-0.573
5	H	0.199
6	H	0.217
7	H	0.217
8	H	0.182
9	H	0.165
10	H	0.351

	x	y	z	Total
	-0.152	0.706	0.000	0.722
CHELPG
AIM
ESP

	x	y	z
x	5.285	0.223	0.000
y	0.223	6.484	0.000
z	0.000	0.000	2.501

<r²>	81.224
(<r²>)^1/2	9.012

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

using model chemistry: B3LYP/3-21G

States and conformations

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