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	hartrees
Energy at 0K	-192.793779
Energy at 298.15K	-192.800191
HF Energy	-192.660559
Nuclear repulsion energy	119.144354

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3657	3657	11.53
2	A'	3292	3292	13.71
3	A'	3193	3193	5.14
4	A'	3174	3174	16.81
5	A'	3074	3074	16.52
6	A'	1735	1735	96.55
7	A'	1556	1556	11.48
8	A'	1505	1505	3.15
9	A'	1478	1478	16.34
10	A'	1397	1397	10.36
11	A'	1205	1205	141.95
12	A'	1055	1055	30.37
13	A'	993	993	27.45
14	A'	858	858	14.87
15	A'	476	476	20.66
16	A'	412	412	2.23
17	A"	3141	3141	16.79
18	A"	1536	1536	8.77
19	A"	1130	1130	3.09
20	A"	852	852	89.93
21	A"	727	727	7.87
22	A"	499	499	1.00
23	A"	448	448	166.13
24	A"	171	171	1.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.062	-0.956	0.000
C2	0.000	0.103	0.000
C3	0.203	1.431	0.000
O4	-1.272	-0.491	0.000
H5	2.057	-0.506	0.000
H6	0.960	-1.596	0.883
H7	0.960	-1.596	-0.883
H8	1.207	1.836	0.000
H9	-0.615	2.145	0.000
H10	-1.982	0.181	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4995	2.5369	2.3803	1.0921	1.0951	1.0951	2.7953	3.5254	3.2491
C2	1.4995		1.3441	1.4041	2.1454	2.1416	2.1416	2.1117	2.1330	1.9831
C3	2.5369	1.3441		2.4234	2.6816	3.2429	3.2429	1.0818	1.0859	2.5171
O4	2.3803	1.4041	2.4234		3.3297	2.6427	2.6427	3.3999	2.7167	0.9771
H5	1.0921	2.1454	2.6816	3.3297		1.7807	1.7807	2.4915	3.7643	4.0968
H6	1.0951	2.1416	3.2429	2.6427	1.7807		1.7651	3.5520	4.1540	3.5483
H7	1.0951	2.1416	3.2429	2.6427	1.7807	1.7651		3.5520	4.1540	3.5483
H8	2.7953	2.1117	1.0818	3.3999	2.4915	3.5520	3.5520		1.8478	3.5919
H9	3.5254	2.1330	1.0859	2.7167	3.7643	4.1540	4.1540	1.8478		2.3924
H10	3.2491	1.9831	2.5171	0.9771	4.0968	3.5483	3.5483	3.5919	2.3924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.207	C1	C2	O4	110.084
C2	C1	H5	110.777	C2	C1	H6	110.284
C2	C1	H7	110.284	C2	C3	H8	120.649
C2	C3	H9	122.397	C2	O4	H10	111.520
C3	C2	O4	123.710	H5	C1	H6	109.008
H5	C1	H7	109.008	H6	C1	H7	107.400
H8	C3	H9	116.955

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

using model chemistry: B2PLYP/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	-0.446
2	C	0.346
3	C	-0.369
4	O	-0.636
5	H	0.148
6	H	0.167
7	H	0.167
8	H	0.134
9	H	0.116
10	H	0.375

	x	y	z	Total
	-0.008	0.961	0.000	0.961
CHELPG
AIM
ESP

	x	y	z
x	5.381	0.122	0.000
y	0.122	6.813	0.000
z	0.000	0.000	2.794

<r²>	81.857
(<r²>)^1/2	9.047

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

using model chemistry: B2PLYP/6-31G

States and conformations

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