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	hartrees
Energy at 0K	-192.897530
Energy at 298.15K	-192.903815
HF Energy	-192.897530
Nuclear repulsion energy	119.492619

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3639	3618	17.67
2	A'	3192	3173	8.58
3	A'	3096	3079	9.64
4	A'	3083	3065	5.63
5	A'	2974	2957	19.37
6	A'	1684	1674	138.27
7	A'	1411	1402	6.22
8	A'	1389	1381	2.99
9	A'	1351	1344	41.53
10	A'	1316	1308	0.85
11	A'	1174	1167	138.66
12	A'	976	970	24.41
13	A'	941	936	4.47
14	A'	854	849	3.37
15	A'	460	458	17.64
16	A'	395	393	1.25
17	A"	3039	3021	11.02
18	A"	1390	1381	8.45
19	A"	1019	1013	0.94
20	A"	741	736	59.96
21	A"	696	692	0.34
22	A"	492	489	3.76
23	A"	457	455	92.21
24	A"	171	170	1.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.874	-1.125	0.000
C2	0.000	0.095	0.000
C3	0.447	1.370	0.000
O4	-1.327	-0.258	0.000
H5	1.944	-0.851	0.000
H6	0.661	-1.751	0.891
H7	0.661	-1.751	-0.891
H8	1.523	1.584	0.000
H9	-0.246	2.225	0.000
H10	-1.848	0.571	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5001	2.5307	2.3652	1.1046	1.1100	1.1100	2.7853	3.5320	3.2067
C2	1.5001		1.3513	1.3736	2.1618	2.1539	2.1539	2.1301	2.1444	1.9087
C3	2.5307	1.3513		2.4087	2.6782	3.2531	3.2531	1.0968	1.1013	2.4311
O4	2.3652	1.3736	2.4087		3.3244	2.6410	2.6410	3.3941	2.7085	0.9792
H5	1.1046	2.1618	2.6782	3.3244		1.8030	1.8030	2.4712	3.7764	4.0500
H6	1.1100	2.1539	3.2531	2.6410	1.8030		1.7819	3.5584	4.1749	3.5328
H7	1.1100	2.1539	3.2531	2.6410	1.8030	1.7819		3.5584	4.1749	3.5328
H8	2.7853	2.1301	1.0968	3.3941	2.4712	3.5584	3.5584		1.8823	3.5207
H9	3.5320	2.1444	1.1013	2.7085	3.7764	4.1749	4.1749	1.8823		2.3030
H10	3.2067	1.9087	2.4311	0.9792	4.0500	3.5328	3.5328	3.5207	2.3030

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.048	C1	C2	O4	110.707
C2	C1	H5	111.284	C2	C1	H6	110.329
C2	C1	H7	110.329	C2	C3	H8	120.584
C2	C3	H9	121.600	C2	O4	H10	107.247
C3	C2	O4	124.244	H5	C1	H6	109.005
H5	C1	H7	109.005	H6	C1	H7	106.768
H8	C3	H9	117.816

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

using model chemistry: PBEPBEultrafine/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	0.005
2	C	-0.091
3	C	-0.061
4	O	-0.162
5	H	0.038
6	H	0.052
7	H	0.052
8	H	0.020
9	H	0.003
10	H	0.145

	x	y	z	Total
	-0.276	0.361	0.000	0.455
CHELPG
AIM
ESP

	x	y	z
x	5.986	0.196	0.000
y	0.196	7.534	0.000
z	0.000	0.000	3.438

<r²>	81.255
(<r²>)^1/2	9.014

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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