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	hartrees
Energy at 0K	-191.822917
Energy at 298.15K	-191.829234
HF Energy	-191.822917
Nuclear repulsion energy	118.739459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3370	3340	2.37
2	A'	3197	3168	8.78
3	A'	3101	3072	4.63
4	A'	3099	3071	10.30
5	A'	2990	2963	13.13
6	A'	1674	1659	99.52
7	A'	1509	1495	14.27
8	A'	1454	1441	10.64
9	A'	1413	1401	19.13
10	A'	1388	1375	0.84
11	A'	1165	1154	125.37
12	A'	1012	1003	21.26
13	A'	965	957	27.87
14	A'	832	824	5.12
15	A'	456	452	16.54
16	A'	395	391	3.21
17	A"	3044	3017	13.06
18	A"	1491	1478	9.96
19	A"	1084	1074	6.06
20	A"	802	795	103.40
21	A"	701	695	5.83
22	A"	503	498	32.07
23	A"	463	459	97.35
24	A"	155	154	1.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.898	-1.108	0.000
C2	0.000	0.104	0.000
C3	0.443	1.376	0.000
O4	-1.343	-0.290	0.000
H5	1.956	-0.808	0.000
H6	0.692	-1.729	0.890
H7	0.692	-1.729	-0.890
H8	1.512	1.588	0.000
H9	-0.237	2.233	0.000
H10	-1.914	0.538	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5088	2.5256	2.3865	1.0997	1.1048	1.1048	2.7650	3.5293	3.2592
C2	1.5088		1.3468	1.4001	2.1585	2.1521	2.1521	2.1183	2.1426	1.9630
C3	2.5256	1.3468		2.4427	2.6573	3.2395	3.2395	1.0897	1.0943	2.5016
O4	2.3865	1.4001	2.4427		3.3403	2.6471	2.6471	3.4175	2.7554	1.0061
H5	1.0997	2.1585	2.6573	3.3403		1.7995	1.7995	2.4369	3.7500	4.0982
H6	1.1048	2.1521	3.2395	2.6471	1.7995		1.7809	3.5305	4.1660	3.5676
H7	1.1048	2.1521	3.2395	2.6471	1.7995	1.7809		3.5305	4.1660	3.5676
H8	2.7650	2.1183	1.0897	3.4175	2.4369	3.5305	3.5305		1.8642	3.5832
H9	3.5293	2.1426	1.0943	2.7554	3.7500	4.1660	4.1660	1.8642		2.3846
H10	3.2592	1.9630	2.5016	1.0061	4.0982	3.5676	3.5676	3.5832	2.3846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.264	C1	C2	O4	110.192
C2	C1	H5	110.708	C2	C1	H6	109.895
C2	C1	H7	109.895	C2	C3	H8	120.408
C2	C3	H9	122.391	C2	O4	H10	108.219
C3	C2	O4	125.544	H5	C1	H6	109.433
H5	C1	H7	109.433	H6	C1	H7	107.414
H8	C3	H9	117.201

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

using model chemistry: PBEPBEultrafine/3-21G

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	-0.635
2	C	0.242
3	C	-0.463
4	O	-0.533
5	H	0.214
6	H	0.230
7	H	0.230
8	H	0.192
9	H	0.174
10	H	0.349

	x	y	z	Total
	-0.226	0.634	0.000	0.673
CHELPG
AIM
ESP

	x	y	z
x	5.499	0.231	0.000
y	0.231	6.636	0.000
z	0.000	0.000	2.565

<r²>	81.849
(<r²>)^1/2	9.047

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

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

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