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	hartrees
Energy at 0K	-192.893665
Energy at 298.15K	-192.899958
HF Energy	-192.893665
Nuclear repulsion energy	119.631621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3689	3638	12.42
2	A'	3203	3159	9.58
3	A'	3104	3061	11.07
4	A'	3101	3059	6.82
5	A'	2988	2947	17.69
6	A'	1692	1669	128.77
7	A'	1456	1436	6.55
8	A'	1417	1397	1.52
9	A'	1379	1360	39.21
10	A'	1340	1322	3.44
11	A'	1177	1161	142.06
12	A'	991	978	26.84
13	A'	953	940	5.81
14	A'	854	843	3.34
15	A'	467	461	17.93
16	A'	398	393	1.50
17	A"	3050	3008	13.41
18	A"	1435	1416	7.97
19	A"	1040	1026	1.70
20	A"	746	736	68.82
21	A"	702	692	1.13
22	A"	489	482	4.66
23	A"	451	445	103.69
24	A"	175	173	1.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.884	-1.117	0.000
C2	0.000	0.096	0.000
C3	0.434	1.373	0.000
O4	-1.326	-0.270	0.000
H5	1.945	-0.831	0.000
H6	0.682	-1.741	0.887
H7	0.682	-1.741	-0.887
H8	1.501	1.595	0.000
H9	-0.257	2.221	0.000
H10	-1.858	0.548	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5008	2.5294	2.3664	1.0984	1.1032	1.1032	2.7808	3.5275	3.2078
C2	1.5008		1.3482	1.3754	2.1547	2.1506	2.1506	2.1214	2.1407	1.9119
C3	2.5294	1.3482		2.4075	2.6719	3.2466	3.2466	1.0899	1.0946	2.4356
O4	2.3664	1.3754	2.4075		3.3183	2.6416	2.6416	3.3868	2.7112	0.9763
H5	1.0984	2.1547	2.6719	3.3183		1.7916	1.7916	2.4665	3.7638	4.0451
H6	1.1032	2.1506	3.2466	2.6416	1.7916		1.7735	3.5476	4.1672	3.5319
H7	1.1032	2.1506	3.2466	2.6416	1.7916	1.7735		3.5476	4.1672	3.5319
H8	2.7808	2.1214	1.0899	3.3868	2.4665	3.5476	3.5476		1.8663	3.5182
H9	3.5275	2.1407	1.0946	2.7112	3.7638	4.1672	4.1672	1.8663		2.3155
H10	3.2078	1.9119	2.4356	0.9763	4.0451	3.5319	3.5319	3.5182	2.3155

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.115	C1	C2	O4	110.647
C2	C1	H5	111.042	C2	C1	H6	110.426
C2	C1	H7	110.426	C2	C3	H8	120.564
C2	C3	H9	122.059	C2	O4	H10	107.570
C3	C2	O4	124.239	H5	C1	H6	108.927
H5	C1	H7	108.927	H6	C1	H7	106.987
H8	C3	H9	117.378

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

using model chemistry: PBEPBE/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	-0.408
2	C	0.331
3	C	-0.351
4	O	-0.496
5	H	0.132
6	H	0.144
7	H	0.144
8	H	0.105
9	H	0.087
10	H	0.312

	x	y	z	Total
	-0.175	0.492	0.000	0.522
CHELPG
AIM
ESP

	x	y	z
x	5.766	0.232	0.000
y	0.232	7.183	0.000
z	0.000	0.000	3.189

<r²>	80.974
(<r²>)^1/2	8.999

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

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

States and conformations

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