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	hartrees
Energy at 0K	-193.090744
Energy at 298.15K	-193.097170
HF Energy	-193.090744
Nuclear repulsion energy	120.652732

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3877	3689	25.94
2	A'	3296	3136	8.79
3	A'	3193	3038	6.65
4	A'	3192	3037	11.17
5	A'	3077	2928	15.99
6	A'	1765	1679	149.23
7	A'	1506	1433	6.23
8	A'	1470	1399	1.66
9	A'	1434	1365	51.26
10	A'	1389	1321	5.05
11	A'	1223	1164	156.21
12	A'	1033	983	27.66
13	A'	991	943	5.43
14	A'	884	841	3.39
15	A'	484	461	19.26
16	A'	410	390	1.65
17	A"	3146	2994	12.67
18	A"	1486	1414	8.23
19	A"	1080	1028	2.13
20	A"	810	771	77.22
21	A"	734	698	2.11
22	A"	510	486	1.05
23	A"	450	428	119.77
24	A"	181	172	1.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.868	-1.119	0.000
C2	0.000	0.096	0.000
C3	0.443	1.356	0.000
O4	-1.316	-0.252	0.000
H5	1.923	-0.848	0.000
H6	0.657	-1.732	0.880
H7	0.657	-1.732	-0.880
H8	1.503	1.566	0.000
H9	-0.235	2.204	0.000
H10	-1.847	0.551	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4934	2.5112	2.3497	1.0894	1.0937	1.0937	2.7592	3.5013	3.1879
C2	1.4934		1.3355	1.3610	2.1427	2.1332	2.1332	2.1026	2.1210	1.9026
C3	2.5112	1.3355		2.3829	2.6552	3.2186	3.2186	1.0810	1.0855	2.4279
O4	2.3497	1.3610	2.3829		3.2936	2.6189	2.6189	3.3545	2.6835	0.9628
H5	1.0894	2.1427	2.6552	3.2936		1.7779	1.7779	2.4506	3.7381	4.0220
H6	1.0937	2.1332	3.2186	2.6189	1.7779		1.7608	3.5174	4.1312	3.5015
H7	1.0937	2.1332	3.2186	2.6189	1.7779	1.7608		3.5174	4.1312	3.5015
H8	2.7592	2.1026	1.0810	3.3545	2.4506	3.5174	3.5174		1.8513	3.5013
H9	3.5013	2.1210	1.0855	2.6835	3.7381	4.1312	4.1312	1.8513		2.3098
H10	3.1879	1.9026	2.4279	0.9628	4.0220	3.5015	3.5015	3.5013	2.3098

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.082	C1	C2	O4	110.730
C2	C1	H5	111.156	C2	C1	H6	110.132
C2	C1	H7	110.132	C2	C3	H8	120.581
C2	C3	H9	122.008	C2	O4	H10	108.710
C3	C2	O4	124.188	H5	C1	H6	109.052
H5	C1	H7	109.052	H6	C1	H7	107.223
H8	C3	H9	117.410

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

using model chemistry: mPW1PW91/6-31G**

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	-0.433
2	C	0.355
3	C	-0.396
4	O	-0.544
5	H	0.143
6	H	0.157
7	H	0.157
8	H	0.125
9	H	0.106
10	H	0.329

	x	y	z	Total
	-0.111	0.555	0.000	0.566
CHELPG
AIM
ESP

	x	y	z
x	5.480	0.298	0.000
y	0.298	6.940	0.000
z	0.000	0.000	3.128

<r²>	79.833
(<r²>)^1/2	8.935

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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