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	hartrees
Energy at 0K	-191.983742
Energy at 298.15K	-191.990034
HF Energy	-191.983742
Nuclear repulsion energy	118.367853

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3322	3304	2.11
2	A'	3180	3162	11.70
3	A'	3089	3072	6.44
4	A'	3078	3061	13.41
5	A'	2981	2964	17.07
6	A'	1661	1652	91.17
7	A'	1522	1514	11.71
8	A'	1464	1456	15.02
9	A'	1425	1418	9.52
10	A'	1374	1366	1.39
11	A'	1162	1156	106.81
12	A'	1016	1011	17.42
13	A'	955	949	42.19
14	A'	812	807	5.31
15	A'	456	454	16.01
16	A'	395	393	2.92
17	A"	3022	3005	18.46
18	A"	1505	1497	7.74
19	A"	1092	1086	4.23
20	A"	804	800	89.65
21	A"	702	698	5.34
22	A"	495	492	17.29
23	A"	449	447	107.74
24	A"	154	154	1.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.937	-1.086	0.000
C2	0.000	0.107	0.000
C3	0.400	1.393	0.000
O4	-1.339	-0.332	0.000
H5	1.985	-0.758	0.000
H6	0.749	-1.712	0.889
H7	0.749	-1.712	-0.889
H8	1.459	1.644	0.000
H9	-0.307	2.226	0.000
H10	-1.939	0.479	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5172	2.5370	2.3978	1.0984	1.1034	1.1034	2.7802	3.5383	3.2743
C2	1.5172		1.3469	1.4094	2.1652	2.1587	2.1587	2.1193	2.1410	1.9747
C3	2.5370	1.3469		2.4497	2.6720	3.2487	3.2487	1.0882	1.0928	2.5120
O4	2.3978	1.4094	2.4497		3.3513	2.6562	2.6562	3.4256	2.7580	1.0083
H5	1.0984	2.1652	2.6720	3.3513		1.7968	1.7968	2.4592	3.7629	4.1145
H6	1.1034	2.1587	3.2487	2.6562	1.7968		1.7788	3.5438	4.1728	3.5798
H7	1.1034	2.1587	3.2487	2.6562	1.7968	1.7788		3.5438	4.1728	3.5798
H8	2.7802	2.1193	1.0882	3.4256	2.4592	3.5438	3.5438		1.8598	3.5928
H9	3.5383	2.1410	1.0928	2.7580	3.7629	4.1728	4.1728	1.8598		2.3910
H10	3.2743	1.9747	2.5120	1.0083	4.1145	3.5798	3.5798	3.5928	2.3910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.596	C1	C2	O4	109.981
C2	C1	H5	110.732	C2	C1	H6	109.922
C2	C1	H7	109.922	C2	C3	H8	120.618
C2	C3	H9	122.365	C2	O4	H10	108.385
C3	C2	O4	125.423	H5	C1	H6	109.389
H5	C1	H7	109.389	H6	C1	H7	107.422
H8	C3	H9	117.017

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

using model chemistry: BLYP/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	-0.558
2	C	0.255
3	C	-0.412
4	O	-0.521
5	H	0.187
6	H	0.202
7	H	0.202
8	H	0.165
9	H	0.148
10	H	0.333

	x	y	z	Total
	-0.221	0.629	0.000	0.666
CHELPG
AIM
ESP

<r²>	82.379
(<r²>)^1/2	9.076

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

using model chemistry: BLYP/3-21G

States and conformations

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