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	hartrees
Energy at 0K	-193.008549
Energy at 298.15K	-193.014860
HF Energy	-193.008549
Nuclear repulsion energy	119.639294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3650	3578	11.02
2	A'	3206	3143	14.90
3	A'	3110	3049	8.87
4	A'	3106	3045	19.35
5	A'	2995	2937	25.81
6	A'	1700	1667	125.80
7	A'	1494	1465	6.70
8	A'	1448	1420	3.93
9	A'	1411	1383	24.32
10	A'	1359	1333	8.66
11	A'	1198	1175	140.88
12	A'	1012	992	30.06
13	A'	969	950	12.23
14	A'	851	834	4.54
15	A'	475	465	17.33
16	A'	405	397	1.65
17	A"	3052	2992	21.53
18	A"	1474	1446	6.95
19	A"	1067	1046	1.38
20	A"	750	736	73.26
21	A"	708	694	0.96
22	A"	491	481	5.42
23	A"	450	441	108.43
24	A"	174	170	1.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.890	-1.114	0.000
C2	0.000	0.097	0.000
C3	0.429	1.373	0.000
O4	-1.326	-0.274	0.000
H5	1.947	-0.822	0.000
H6	0.692	-1.737	0.886
H7	0.692	-1.737	-0.886
H8	1.492	1.599	0.000
H9	-0.262	2.218	0.000
H10	-1.864	0.539	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5027	2.5291	2.3706	1.0962	1.1008	1.1008	2.7788	3.5258	3.2125
C2	1.5027		1.3461	1.3773	2.1525	2.1506	2.1506	2.1175	2.1377	1.9160
C3	2.5291	1.3461		2.4068	2.6682	3.2439	3.2439	1.0873	1.0921	2.4398
O4	2.3706	1.3773	2.4068		3.3188	2.6456	2.6456	3.3843	2.7098	0.9749
H5	1.0962	2.1525	2.6682	3.3188		1.7877	1.7877	2.4629	3.7578	4.0467
H6	1.1008	2.1506	3.2439	2.6456	1.7877		1.7714	3.5428	4.1638	3.5355
H7	1.1008	2.1506	3.2439	2.6456	1.7877	1.7714		3.5428	4.1638	3.5355
H8	2.7788	2.1175	1.0873	3.3843	2.4629	3.5428	3.5428		1.8608	3.5198
H9	3.5258	2.1377	1.0921	2.7098	3.7578	4.1638	4.1638	1.8608		2.3205
H10	3.2125	1.9160	2.4398	0.9749	4.0467	3.5355	3.5355	3.5198	2.3205

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.091	C1	C2	O4	110.718
C2	C1	H5	110.869	C2	C1	H6	110.439
C2	C1	H7	110.439	C2	C3	H8	120.585
C2	C3	H9	122.157	C2	O4	H10	107.862
C3	C2	O4	124.190	H5	C1	H6	108.926
H5	C1	H7	108.926	H6	C1	H7	107.146
H8	C3	H9	117.258

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

using model chemistry: B97D3/6-31G*

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	-0.513
2	C	0.388
3	C	-0.452
4	O	-0.595
5	H	0.164
6	H	0.172
7	H	0.172
8	H	0.143
9	H	0.123
10	H	0.398

	x	y	z	Total
	-0.134	0.563	0.000	0.579
CHELPG
AIM
ESP

	x	y	z
x	5.650	0.251	0.000
y	0.251	7.092	0.000
z	0.000	0.000	3.115

<r²>	80.968
(<r²>)^1/2	8.998

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

using model chemistry: B97D3/6-31G*

States and conformations

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