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	hartrees
Energy at 0K	-193.057027
Energy at 298.15K	-193.063312
HF Energy	-193.057027
Nuclear repulsion energy	119.012535

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3596	3602	13.16
2	A'	3167	3172	12.48
3	A'	3065	3070	5.86
4	A'	3063	3068	15.09
5	A'	2954	2958	24.04
6	A'	1664	1667	128.53
7	A'	1423	1425	4.69
8	A'	1391	1393	1.57
9	A'	1356	1358	25.32
10	A'	1320	1322	6.08
11	A'	1168	1170	133.17
12	A'	978	980	28.03
13	A'	945	947	11.39
14	A'	836	838	4.41
15	A'	462	463	16.92
16	A'	397	398	1.21
17	A"	3002	3007	17.39
18	A"	1401	1404	6.74
19	A"	1030	1032	0.59
20	A"	751	752	52.64
21	A"	696	697	1.69
22	A"	490	491	2.38
23	A"	452	453	91.34
24	A"	170	171	1.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.916	-1.100	0.000
C2	0.000	0.098	0.000
C3	0.402	1.390	0.000
O4	-1.324	-0.304	0.000
H5	1.978	-0.794	0.000
H6	0.724	-1.734	0.891
H7	0.724	-1.734	-0.891
H8	1.468	1.644	0.000
H9	-0.322	2.220	0.000
H10	-1.881	0.503	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5086	2.5431	2.3777	1.1050	1.1105	1.1105	2.7993	3.5432	3.2245
C2	1.5086		1.3528	1.3842	2.1697	2.1625	2.1625	2.1318	2.1455	1.9244
C3	2.5431	1.3528		2.4187	2.6935	3.2651	3.2651	1.0964	1.1007	2.4491
O4	2.3777	1.3842	2.4187		3.3382	2.6520	2.6520	3.4050	2.7154	0.9810
H5	1.1050	2.1697	2.6935	3.3382		1.8032	1.8032	2.4907	3.7909	4.0713
H6	1.1105	2.1625	3.2651	2.6520	1.8032		1.7823	3.5724	4.1858	3.5478
H7	1.1105	2.1625	3.2651	2.6520	1.8032	1.7823		3.5724	4.1858	3.5478
H8	2.7993	2.1318	1.0964	3.4050	2.4907	3.5724	3.5724		1.8806	3.5384
H9	3.5432	2.1455	1.1007	2.7154	3.7909	4.1858	4.1858	1.8806		2.3186
H10	3.2245	1.9244	2.4491	0.9810	4.0713	3.5478	3.5478	3.5384	2.3186

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.345	C1	C2	O4	110.479
C2	C1	H5	111.295	C2	C1	H6	110.388
C2	C1	H7	110.388	C2	C3	H8	120.652
C2	C3	H9	121.619	C2	O4	H10	107.682
C3	C2	O4	124.176	H5	C1	H6	108.956
H5	C1	H7	108.956	H6	C1	H7	106.733
H8	C3	H9	117.729

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

using model chemistry: BLYP/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	0.077
2	C	-0.084
3	C	0.001
4	O	-0.160
5	H	0.012
6	H	0.026
7	H	0.026
8	H	-0.008
9	H	-0.026
10	H	0.138

	x	y	z	Total
	-0.267	0.377	0.000	0.462
CHELPG
AIM
ESP

	x	y	z
x	6.030	0.139	0.000
y	0.139	7.578	0.000
z	0.000	0.000	3.432

<r²>	81.934
(<r²>)^1/2	9.052

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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