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	hartrees
Energy at 0K	-193.033180
Energy at 298.15K	-193.039586
HF Energy	-193.033180
Nuclear repulsion energy	120.514523

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3821	3619	29.92
2	A'	3297	3122	6.76
3	A'	3202	3032	10.35
4	A'	3193	3024	5.46
5	A'	3090	2926	12.09
6	A'	1787	1693	143.83
7	A'	1522	1441	6.06
8	A'	1481	1402	1.18
9	A'	1445	1368	50.70
10	A'	1396	1322	5.58
11	A'	1233	1168	160.58
12	A'	1040	985	27.06
13	A'	992	940	6.55
14	A'	888	841	3.66
15	A'	486	460	20.06
16	A'	412	390	1.44
17	A"	3154	2987	10.43
18	A"	1502	1422	7.80
19	A"	1089	1031	2.13
20	A"	835	791	73.78
21	A"	742	703	5.29
22	A"	510	483	0.06
23	A"	403	382	127.27
24	A"	194	183	2.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.892	-1.104	0.000
C2	0.000	0.098	0.000
C3	0.416	1.365	0.000
O4	-1.311	-0.278	0.000
H5	1.942	-0.812	0.000
H6	0.688	-1.719	0.882
H7	0.688	-1.719	-0.882
H8	1.473	1.597	0.000
H9	-0.281	2.198	0.000
H10	-1.864	0.517	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4966	2.5145	2.3524	1.0906	1.0945	1.0945	2.7622	3.5041	3.1970
C2	1.4966		1.3335	1.3644	2.1450	2.1339	2.1339	2.1009	2.1187	1.9107
C3	2.5145	1.3335		2.3843	2.6588	3.2193	3.2193	1.0819	1.0862	2.4330
O4	2.3524	1.3644	2.3843		3.2971	2.6174	2.6174	3.3566	2.6823	0.9685
H5	1.0906	2.1450	2.6588	3.2971		1.7816	1.7816	2.4536	3.7422	4.0318
H6	1.0945	2.1339	3.2193	2.6174	1.7816		1.7644	3.5193	4.1305	3.5057
H7	1.0945	2.1339	3.2193	2.6174	1.7816	1.7644		3.5193	4.1305	3.5057
H8	2.7622	2.1009	1.0819	3.3566	2.4536	3.5193	3.5193		1.8544	3.5075
H9	3.5041	2.1187	1.0862	2.6823	3.7422	4.1305	4.1305	1.8544		2.3095
H10	3.1970	1.9107	2.4330	0.9685	4.0318	3.5057	3.5057	3.5075	2.3095

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.263	C1	C2	O4	110.536
C2	C1	H5	111.030	C2	C1	H6	109.912
C2	C1	H7	109.912	C2	C3	H8	120.517
C2	C3	H9	121.899	C2	O4	H10	108.794
C3	C2	O4	124.201	H5	C1	H6	109.244
H5	C1	H7	109.244	H6	C1	H7	107.423
H8	C3	H9	117.584

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

using model chemistry: M06-2X/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	-0.526
2	C	0.381
3	C	-0.475
4	O	-0.645
5	H	0.173
6	H	0.185
7	H	0.185
8	H	0.159
9	H	0.139
10	H	0.423

	x	y	z	Total
	-0.075	0.655	0.000	0.659
CHELPG
AIM
ESP

	x	y	z
x	5.379	0.272	0.000
y	0.272	6.837	0.000
z	0.000	0.000	3.065

<r²>	80.098
(<r²>)^1/2	8.950

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

using model chemistry: M06-2X/6-31G*

States and conformations

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