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	hartrees
Energy at 0K	-192.918121
Energy at 298.15K	-192.924418
HF Energy	-192.918121
Nuclear repulsion energy	119.412433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3677	3654	22.19
2	A'	3193	3174	8.86
3	A'	3091	3073	9.99
4	A'	3088	3070	6.17
5	A'	2973	2955	18.24
6	A'	1670	1660	149.14
7	A'	1414	1406	7.29
8	A'	1391	1382	1.60
9	A'	1342	1334	42.67
10	A'	1305	1297	6.57
11	A'	1168	1161	134.84
12	A'	975	969	29.97
13	A'	939	933	9.04
14	A'	848	843	5.67
15	A'	462	459	16.79
16	A'	398	395	1.50
17	A"	3037	3019	9.90
18	A"	1394	1386	8.36
19	A"	1013	1007	0.00
20	A"	774	770	65.58
21	A"	691	687	0.08
22	A"	481	478	1.32
23	A"	455	452	91.29
24	A"	172	171	1.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.940	-1.074	0.000
C2	0.000	0.094	0.000
C3	0.364	1.395	0.000
O4	-1.312	-0.334	0.000
H5	1.987	-0.732	0.000
H6	0.766	-1.708	0.891
H7	0.766	-1.708	-0.891
H8	1.422	1.675	0.000
H9	-0.377	2.206	0.000
H10	-1.892	0.450	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4993	2.5354	2.3699	1.1022	1.1072	1.1072	2.7909	3.5346	3.2155
C2	1.4993		1.3510	1.3801	2.1523	2.1512	2.1512	2.1264	2.1453	1.9248
C3	2.5354	1.3510		2.4084	2.6758	3.2534	3.2534	1.0946	1.0987	2.4457
O4	2.3699	1.3801	2.4084		3.3232	2.6452	2.6452	3.3931	2.7070	0.9755
H5	1.1022	2.1523	2.6758	3.3232		1.7997	1.7997	2.4723	3.7715	4.0552
H6	1.1072	2.1512	3.2534	2.6452	1.7997		1.7820	3.5592	4.1737	3.5373
H7	1.1072	2.1512	3.2534	2.6452	1.7997	1.7820		3.5592	4.1737	3.5373
H8	2.7909	2.1264	1.0946	3.3931	2.4723	3.5592	3.5592		1.8764	3.5330
H9	3.5346	2.1453	1.0987	2.7070	3.7715	4.1737	4.1737	1.8764		2.3188
H10	3.2155	1.9248	2.4457	0.9755	4.0552	3.5373	3.5373	3.5330	2.3188

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.554	C1	C2	O4	110.717
C2	C1	H5	110.731	C2	C1	H6	110.344
C2	C1	H7	110.344	C2	C3	H8	120.437
C2	C3	H9	121.933	C2	O4	H10	108.366
C3	C2	O4	123.729	H5	C1	H6	109.085
H5	C1	H7	109.085	H6	C1	H7	107.167
H8	C3	H9	117.630

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

using model chemistry: PBEPBEultrafine/aug-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	0.472
2	C	0.870
3	C	0.709
4	O	-0.563
5	H	-0.243
6	H	-0.099
7	H	-0.099
8	H	-0.538
9	H	-0.670
10	H	0.159

	x	y	z	Total
	-0.034	0.466	0.000	0.468
CHELPG
AIM
ESP

	x	y	z
x	7.124	0.199	0.000
y	0.199	8.756	0.000
z	0.000	0.000	5.465

<r²>	81.833
(<r²>)^1/2	9.046

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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