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	hartrees
Energy at 0K	-192.918129
Energy at 298.15K	-192.924428
HF Energy	-192.918129
Nuclear repulsion energy	119.411440

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3680	3657	22.19
2	A'	3194	3175	8.83
3	A'	3093	3074	10.52
4	A'	3089	3070	5.59
5	A'	2973	2955	18.20
6	A'	1671	1661	148.82
7	A'	1414	1406	7.22
8	A'	1391	1382	1.63
9	A'	1342	1334	42.54
10	A'	1305	1297	6.66
11	A'	1168	1161	135.00
12	A'	974	968	29.99
13	A'	939	934	8.98
14	A'	848	843	5.81
15	A'	462	459	16.74
16	A'	398	396	1.48
17	A"	3037	3018	9.82
18	A"	1394	1385	8.35
19	A"	1013	1007	0.00
20	A"	775	770	65.70
21	A"	694	689	0.28
22	A"	481	478	1.35
23	A"	457	454	90.98
24	A"	171	170	1.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.947	-1.067	0.000
C2	0.000	0.095	0.000
C3	0.354	1.398	0.000
O4	-1.309	-0.344	0.000
H5	1.993	-0.719	0.000
H6	0.777	-1.702	0.891
H7	0.777	-1.702	-0.891
H8	1.410	1.687	0.000
H9	-0.394	2.203	0.000
H10	-1.895	0.436	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4991	2.5362	2.3692	1.1021	1.1071	1.1071	2.7928	3.5348	3.2150
C2	1.4991		1.3509	1.3806	2.1524	2.1509	2.1509	2.1265	2.1449	1.9254
C3	2.5362	1.3509		2.4085	2.6776	3.2538	3.2538	1.0946	1.0986	2.4460
O4	2.3692	1.3806	2.4085		3.3229	2.6439	2.6439	3.3935	2.7064	0.9754
H5	1.1021	2.1524	2.6776	3.3229		1.7996	1.7996	2.4754	3.7730	4.0555
H6	1.1071	2.1509	3.2538	2.6439	1.7996		1.7819	3.5609	4.1734	3.5361
H7	1.1071	2.1509	3.2538	2.6439	1.7996	1.7819		3.5609	4.1734	3.5361
H8	2.7928	2.1265	1.0946	3.3935	2.4754	3.5609	3.5609		1.8764	3.5335
H9	3.5348	2.1449	1.0986	2.7064	3.7730	4.1734	4.1734	1.8764		2.3184
H10	3.2150	1.9254	2.4460	0.9754	4.0555	3.5361	3.5361	3.5335	2.3184

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.641	C1	C2	O4	110.651
C2	C1	H5	110.752	C2	C1	H6	110.333
C2	C1	H7	110.333	C2	C3	H8	120.455
C2	C3	H9	121.911	C2	O4	H10	108.391
C3	C2	O4	123.708	H5	C1	H6	109.085
H5	C1	H7	109.085	H6	C1	H7	107.167
H8	C3	H9	117.634

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

using model chemistry: PBEPBE/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	0.869
3	C	0.710
4	O	-0.563
5	H	-0.242
6	H	-0.099
7	H	-0.099
8	H	-0.537
9	H	-0.670
10	H	0.159

	x	y	z	Total
	-0.036	0.466	0.000	0.468
CHELPG
AIM
ESP

	x	y	z
x	7.121	0.187	0.000
y	0.187	8.760	0.000
z	0.000	0.000	5.469

<r²>	81.833
(<r²>)^1/2	9.046

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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