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	hartrees
Energy at 0K	-193.110496
Energy at 298.15K	-193.116876
HF Energy	-193.110496
Nuclear repulsion energy	118.775518

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3689	3546	15.94
2	A'	3287	3159	15.41
3	A'	3171	3048	5.44
4	A'	3170	3047	22.99
5	A'	3052	2934	19.57
6	A'	1713	1647	138.05
7	A'	1517	1458	17.99
8	A'	1477	1420	3.15
9	A'	1443	1387	31.56
10	A'	1368	1315	22.63
11	A'	1183	1137	156.99
12	A'	1027	988	30.59
13	A'	980	942	22.74
14	A'	850	817	14.20
15	A'	473	455	20.44
16	A'	401	386	2.66
17	A"	3128	3007	21.96
18	A"	1497	1440	15.12
19	A"	1096	1053	7.24
20	A"	901	866	132.91
21	A"	717	690	5.77
22	A"	499	479	0.78
23	A"	448	431	161.04
24	A"	173	166	1.88

Atom	x (Å)	y (Å)	z (Å)
C1	1.080	-0.947	0.000
C2	0.000	0.101	0.000
C3	0.181	1.441	0.000
O4	-1.267	-0.508	0.000
H5	2.071	-0.486	0.000
H6	0.984	-1.589	0.885
H7	0.984	-1.589	-0.885
H8	1.179	1.862	0.000
H9	-0.653	2.140	0.000
H10	-1.991	0.154	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5048	2.5512	2.3876	1.0936	1.0974	1.0974	2.8105	3.5404	3.2617
C2	1.5048		1.3516	1.4059	2.1527	2.1467	2.1467	2.1189	2.1412	1.9913
C3	2.5512	1.3516		2.4276	2.6989	3.2569	3.2569	1.0834	1.0887	2.5242
O4	2.3876	1.4059	2.4276		3.3385	2.6494	2.6494	3.4057	2.7183	0.9803
H5	1.0936	2.1527	2.6989	3.3385		1.7841	1.7841	2.5112	3.7839	4.1119
H6	1.0974	2.1467	3.2569	2.6494	1.7841		1.7694	3.5679	4.1680	3.5593
H7	1.0974	2.1467	3.2569	2.6494	1.7841	1.7694		3.5679	4.1680	3.5593
H8	2.8105	2.1189	1.0834	3.4057	2.5112	3.5679	3.5679		1.8534	3.6006
H9	3.5404	2.1412	1.0887	2.7183	3.7839	4.1680	4.1680	1.8534		2.3948
H10	3.2617	1.9913	2.5242	0.9803	4.1119	3.5593	3.5593	3.6006	2.3948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.459	C1	C2	O4	110.183
C2	C1	H5	110.898	C2	C1	H6	110.183
C2	C1	H7	110.183	C2	C3	H8	120.562
C2	C3	H9	122.297	C2	O4	H10	111.893
C3	C2	O4	123.358	H5	C1	H6	109.028
H5	C1	H7	109.028	H6	C1	H7	107.441
H8	C3	H9	117.141

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

using model chemistry: B3LYP/SDD

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	-0.682
2	C	0.396
3	C	-0.684
4	O	-0.469
5	H	0.210
6	H	0.225
7	H	0.225
8	H	0.225
9	H	0.202
10	H	0.353

	x	y	z	Total
	-0.025	0.869	0.000	0.869
CHELPG
AIM
ESP

	x	y	z
x	5.345	0.134	0.000
y	0.134	7.042	0.000
z	0.000	0.000	3.175

<r²>	82.199
(<r²>)^1/2	9.066

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

using model chemistry: B3LYP/SDD

States and conformations

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