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	hartrees
Energy at 0K	-193.153793
Energy at 298.15K	-193.160181
HF Energy	-193.153793
Nuclear repulsion energy	120.029613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3810	3668	29.57
2	A'	3259	3137	9.67
3	A'	3161	3043	4.80
4	A'	3147	3030	15.38
5	A'	3044	2931	19.68
6	A'	1720	1656	165.84
7	A'	1496	1440	9.23
8	A'	1456	1401	3.26
9	A'	1418	1365	33.66
10	A'	1353	1303	29.27
11	A'	1198	1153	144.91
12	A'	1022	984	36.68
13	A'	980	943	15.23
14	A'	863	831	6.45
15	A'	481	463	19.09
16	A'	410	395	1.65
17	A"	3100	2984	12.08
18	A"	1478	1423	9.39
19	A"	1070	1031	0.05
20	A"	812	782	84.97
21	A"	719	692	0.57
22	A"	501	482	1.62
23	A"	435	418	115.74
24	A"	183	176	1.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.941	-1.069	0.000
C2	0.000	0.097	0.000
C3	0.358	1.389	0.000
O4	-1.305	-0.333	0.000
H5	1.980	-0.734	0.000
H6	0.769	-1.696	0.883
H7	0.769	-1.696	-0.883
H8	1.404	1.670	0.000
H9	-0.376	2.191	0.000
H10	-1.900	0.429	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4987	2.5268	2.3634	1.0915	1.0959	1.0959	2.7782	3.5163	3.2122
C2	1.4987		1.3407	1.3739	2.1468	2.1413	2.1413	2.1080	2.1273	1.9289
C3	2.5268	1.3407		2.3939	2.6714	3.2350	3.2350	1.0827	1.0869	2.4534
O4	2.3634	1.3739	2.3939		3.3087	2.6338	2.6338	3.3686	2.6896	0.9674
H5	1.0915	2.1468	2.6714	3.3087		1.7805	1.7805	2.4717	3.7552	4.0502
H6	1.0959	2.1413	3.2350	2.6338	1.7805		1.7652	3.5369	4.1469	3.5242
H7	1.0959	2.1413	3.2350	2.6338	1.7805	1.7652		3.5369	4.1469	3.5242
H8	2.7782	2.1080	1.0827	3.3686	2.4717	3.5369	3.5369		1.8542	3.5289
H9	3.5163	2.1273	1.0869	2.6896	3.7552	4.1469	4.1469	1.8542		2.3294
H10	3.2122	1.9289	2.4534	0.9674	4.0502	3.5242	3.5242	3.5289	2.3294

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.628	C1	C2	O4	110.642
C2	C1	H5	110.975	C2	C1	H6	110.269
C2	C1	H7	110.269	C2	C3	H8	120.511
C2	C3	H9	122.057	C2	O4	H10	109.727
C3	C2	O4	123.730	H5	C1	H6	108.970
H5	C1	H7	108.970	H6	C1	H7	107.298
H8	C3	H9	117.432

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

using model chemistry: B3LYPultrafine/6-31+G**

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	-0.458
2	C	0.239
3	C	-0.367
4	O	-0.491
5	H	0.152
6	H	0.168
7	H	0.168
8	H	0.134
9	H	0.111
10	H	0.345

	x	y	z	Total
	0.019	0.606	0.000	0.606
CHELPG
AIM
ESP

	x	y	z
x	6.068	0.397	0.000
y	0.397	7.926	0.000
z	0.000	0.000	4.736

<r²>	81.226
(<r²>)^1/2	9.013

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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