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	hartrees
Energy at 0K	-193.056565
Energy at 298.15K	-193.062851
HF Energy	-193.056565
Nuclear repulsion energy	119.184911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3643	3615	8.40
2	A'	3180	3155	13.19
3	A'	3084	3060	6.77
4	A'	3075	3052	16.86
5	A'	2971	2948	22.14
6	A'	1676	1663	118.42
7	A'	1470	1459	4.97
8	A'	1426	1415	5.80
9	A'	1387	1376	19.06
10	A'	1333	1323	8.30
11	A'	1173	1164	133.68
12	A'	993	986	29.31
13	A'	956	949	15.44
14	A'	836	830	4.37
15	A'	468	464	17.32
16	A'	398	395	1.43
17	A"	3020	2997	19.64
18	A"	1450	1439	6.09
19	A"	1050	1042	1.15
20	A"	756	750	58.54
21	A"	704	698	2.41
22	A"	486	482	3.38
23	A"	443	440	102.80
24	A"	175	173	1.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.931	-1.088	0.000
C2	0.000	0.099	0.000
C3	0.381	1.393	0.000
O4	-1.321	-0.322	0.000
H5	1.981	-0.765	0.000
H6	0.752	-1.719	0.886
H7	0.752	-1.719	-0.886
H8	1.437	1.662	0.000
H9	-0.344	2.212	0.000
H10	-1.890	0.474	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5089	2.5414	2.3789	1.0980	1.1029	1.1029	2.7962	3.5377	3.2250
C2	1.5089		1.3491	1.3861	2.1614	2.1582	2.1582	2.1231	2.1406	1.9269
C3	2.5414	1.3491		2.4162	2.6867	3.2573	3.2573	1.0891	1.0936	2.4504
O4	2.3789	1.3861	2.4162		3.3314	2.6526	2.6526	3.3970	2.7156	0.9785
H5	1.0980	2.1614	2.6867	3.3314		1.7903	1.7903	2.4879	3.7773	4.0647
H6	1.1029	2.1582	3.2573	2.6526	1.7903		1.7730	3.5621	4.1762	3.5466
H7	1.1029	2.1582	3.2573	2.6526	1.7903	1.7730		3.5621	4.1762	3.5466
H8	2.7962	2.1231	1.0891	3.3970	2.4879	3.5621	3.5621		1.8632	3.5327
H9	3.5377	2.1406	1.0936	2.7156	3.7773	4.1762	4.1762	1.8632		2.3265
H10	3.2250	1.9269	2.4504	0.9785	4.0647	3.5466	3.5466	3.5327	2.3265

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.461	C1	C2	O4	110.443
C2	C1	H5	111.034	C2	C1	H6	110.488
C2	C1	H7	110.488	C2	C3	H8	120.724
C2	C3	H9	122.062	C2	O4	H10	107.914
C3	C2	O4	124.096	H5	C1	H6	108.867
H5	C1	H7	108.867	H6	C1	H7	106.987
H8	C3	H9	117.214

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	-0.325
2	C	0.347
3	C	-0.289
4	O	-0.496
5	H	0.102
6	H	0.115
7	H	0.115
8	H	0.075
9	H	0.056
10	H	0.299

	x	y	z	Total
	-0.155	0.512	0.000	0.535
CHELPG
AIM
ESP

	x	y	z
x	5.781	0.168	0.000
y	0.168	7.205	0.000
z	0.000	0.000	3.170

<r²>	81.599
(<r²>)^1/2	9.033

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

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

States and conformations

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