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	hartrees
Energy at 0K	-192.918027
Energy at 298.15K	-192.924452
HF Energy	-192.918027
Nuclear repulsion energy	120.485266

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3825	3678	33.31
2	A'	3286	3160	6.74
3	A'	3189	3066	8.79
4	A'	3174	3052	4.91
5	A'	3064	2946	16.42
6	A'	1757	1689	160.48
7	A'	1460	1404	6.84
8	A'	1444	1389	9.70
9	A'	1404	1350	51.70
10	A'	1362	1310	1.35
11	A'	1221	1174	149.35
12	A'	1016	977	23.94
13	A'	975	938	4.71
14	A'	885	851	3.72
15	A'	477	458	18.86
16	A'	408	392	1.43
17	A"	3137	3017	9.17
18	A"	1439	1384	9.09
19	A"	1058	1017	1.42
20	A"	794	764	68.07
21	A"	727	699	1.08
22	A"	513	493	0.65
23	A"	459	441	105.21
24	A"	182	175	1.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.851	-1.130	0.000
C2	0.000	0.094	0.000
C3	0.464	1.351	0.000
O4	-1.319	-0.234	0.000
H5	1.918	-0.874	0.000
H6	0.628	-1.746	0.885
H7	0.628	-1.746	-0.885
H8	1.535	1.545	0.000
H9	-0.212	2.211	0.000
H10	-1.831	0.586	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4913	2.5113	2.3487	1.0966	1.1015	1.1015	2.7612	3.5062	3.1847
C2	1.4913		1.3396	1.3596	2.1482	2.1368	2.1368	2.1122	2.1274	1.8963
C3	2.5113	1.3396		2.3855	2.6580	3.2256	3.2256	1.0890	1.0934	2.4191
O4	2.3487	1.3596	2.3855		3.2998	2.6201	2.6201	3.3635	2.6841	0.9665
H5	1.0966	2.1482	2.6580	3.2998		1.7909	1.7909	2.4490	3.7485	4.0232
H6	1.1015	2.1368	3.2256	2.6201	1.7909		1.7708	3.5269	4.1412	3.5033
H7	1.1015	2.1368	3.2256	2.6201	1.7909	1.7708		3.5269	4.1412	3.5033
H8	2.7612	2.1122	1.0890	3.3635	2.4490	3.5269	3.5269		1.8695	3.5005
H9	3.5062	2.1274	1.0934	2.6841	3.7485	4.1412	4.1412	1.8695		2.2944
H10	3.1847	1.8963	2.4191	0.9665	4.0232	3.5033	3.5033	3.5005	2.2944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.941	C1	C2	O4	110.855
C2	C1	H5	111.301	C2	C1	H6	110.091
C2	C1	H7	110.091	C2	C3	H8	120.506
C2	C3	H9	121.617	C2	O4	H10	108.024
C3	C2	O4	124.204	H5	C1	H6	109.131
H5	C1	H7	109.131	H6	C1	H7	106.990
H8	C3	H9	117.876

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

using model chemistry: PBE1PBE/cc-pVDZ

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	-0.018
2	C	-0.079
3	C	-0.093
4	O	-0.198
5	H	0.050
6	H	0.064
7	H	0.064
8	H	0.037
9	H	0.021
10	H	0.152

	x	y	z	Total
	-0.197	0.417	0.000	0.462
CHELPG
AIM
ESP

	x	y	z
x	5.680	0.268	0.000
y	0.268	7.256	0.000
z	0.000	0.000	3.362

<r²>	80.126
(<r²>)^1/2	8.951

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

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