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	hartrees
Energy at 0K	-192.943635
Energy at 298.15K	-192.950077
HF Energy	-192.943635
Nuclear repulsion energy	120.787930

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3835	3676	18.77
2	A'	3264	3128	11.13
3	A'	3170	3039	15.67
4	A'	3163	3031	7.53
5	A'	3062	2935	19.15
6	A'	1750	1677	164.22
7	A'	1505	1443	10.17
8	A'	1470	1409	1.11
9	A'	1429	1370	52.19
10	A'	1386	1328	5.39
11	A'	1236	1184	167.38
12	A'	1033	990	29.39
13	A'	990	949	7.33
14	A'	884	847	4.32
15	A'	485	465	19.94
16	A'	411	394	1.74
17	A"	3123	2993	15.84
18	A"	1485	1424	11.20
19	A"	1080	1035	0.96
20	A"	798	765	90.60
21	A"	733	702	2.43
22	A"	510	489	0.26
23	A"	463	444	127.87
24	A"	182	175	1.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.874	-1.110	0.000
C2	0.000	0.096	0.000
C3	0.434	1.357	0.000
O4	-1.312	-0.260	0.000
H5	1.928	-0.837	0.000
H6	0.666	-1.726	0.880
H7	0.666	-1.726	-0.880
H8	1.493	1.579	0.000
H9	-0.250	2.202	0.000
H10	-1.854	0.534	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4892	2.5065	2.3447	1.0897	1.0941	1.0941	2.7592	3.4980	3.1844
C2	1.4892		1.3340	1.3592	2.1419	2.1305	2.1305	2.1041	2.1214	1.9046
C3	2.5065	1.3340		2.3797	2.6547	3.2153	3.2153	1.0820	1.0870	2.4309
O4	2.3447	1.3592	2.3797		3.2909	2.6147	2.6147	3.3537	2.6820	0.9615
H5	1.0897	2.1419	2.6547	3.2909		1.7772	1.7772	2.4542	3.7391	4.0226
H6	1.0941	2.1305	3.2153	2.6147	1.7772		1.7601	3.5185	4.1292	3.4977
H7	1.0941	2.1305	3.2153	2.6147	1.7772	1.7601		3.5185	4.1292	3.4977
H8	2.7592	2.1041	1.0820	3.3537	2.4542	3.5185	3.5185		1.8510	3.5056
H9	3.4980	2.1214	1.0870	2.6820	3.7391	4.1292	4.1292	1.8510		2.3143
H10	3.1844	1.9046	2.4309	0.9615	4.0226	3.4977	3.4977	3.5056	2.3143

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.114	C1	C2	O4	110.722
C2	C1	H5	111.373	C2	C1	H6	110.185
C2	C1	H7	110.185	C2	C3	H8	120.769
C2	C3	H9	122.065	C2	O4	H10	109.108
C3	C2	O4	124.163	H5	C1	H6	108.943
H5	C1	H7	108.943	H6	C1	H7	107.101
H8	C3	H9	117.166

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

using model chemistry: PBE1PBE/6-311G*

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	-0.689
2	C	0.263
3	C	-0.577
4	O	-0.548
5	H	0.235
6	H	0.244
7	H	0.244
8	H	0.220
9	H	0.207
10	H	0.402

	x	y	z	Total
	-0.144	0.631	0.000	0.647
CHELPG
AIM
ESP

	x	y	z
x	5.635	0.305	0.000
y	0.305	7.294	0.000
z	0.000	0.000	3.583

<r²>	80.010
(<r²>)^1/2	8.945

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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