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	hartrees
Energy at 0K	-193.027638
Energy at 298.15K	-193.033950
HF Energy	-193.027638
Nuclear repulsion energy	119.573179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3677	3646	18.12
2	A'	3201	3174	12.67
3	A'	3105	3079	14.65
4	A'	3094	3068	7.31
5	A'	2984	2959	26.61
6	A'	1687	1673	136.91
7	A'	1436	1424	5.51
8	A'	1406	1394	0.63
9	A'	1369	1358	34.09
10	A'	1335	1324	5.10
11	A'	1183	1173	137.93
12	A'	991	983	28.59
13	A'	954	945	8.69
14	A'	850	842	4.45
15	A'	468	464	17.05
16	A'	404	400	1.37
17	A"	3047	3021	17.27
18	A"	1416	1404	6.92
19	A"	1037	1029	0.57
20	A"	747	741	57.80
21	A"	701	695	0.45
22	A"	493	489	1.52
23	A"	452	448	95.93
24	A"	169	168	1.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.875	-1.124	0.000
C2	0.000	0.096	0.000
C3	0.447	1.369	0.000
O4	-1.329	-0.258	0.000
H5	1.941	-0.848	0.000
H6	0.665	-1.748	0.889
H7	0.665	-1.748	-0.889
H8	1.519	1.580	0.000
H9	-0.243	2.222	0.000
H10	-1.851	0.564	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5016	2.5296	2.3685	1.1009	1.1062	1.1062	2.7800	3.5284	3.2070
C2	1.5016		1.3492	1.3749	2.1583	2.1521	2.1521	2.1242	2.1402	1.9095
C3	2.5296	1.3492		2.4079	2.6732	3.2484	3.2484	1.0931	1.0975	2.4348
O4	2.3685	1.3749	2.4079		3.3227	2.6429	2.6429	3.3895	2.7067	0.9737
H5	1.1009	2.1583	2.6732	3.3227		1.7973	1.7973	2.4643	3.7678	4.0466
H6	1.1062	2.1521	3.2484	2.6429	1.7973		1.7777	3.5494	4.1685	3.5306
H7	1.1062	2.1521	3.2484	2.6429	1.7973	1.7777		3.5494	4.1685	3.5306
H8	2.7800	2.1242	1.0931	3.3895	2.4643	3.5494	3.5494		1.8760	3.5203
H9	3.5284	2.1402	1.0975	2.7067	3.7678	4.1685	4.1685	1.8760		2.3093
H10	3.2070	1.9095	2.4348	0.9737	4.0466	3.5306	3.5306	3.5203	2.3093

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.991	C1	C2	O4	110.776
C2	C1	H5	111.122	C2	C1	H6	110.305
C2	C1	H7	110.305	C2	C3	H8	120.495
C2	C3	H9	121.680	C2	O4	H10	107.556
C3	C2	O4	124.233	H5	C1	H6	109.035
H5	C1	H7	109.035	H6	C1	H7	106.932
H8	C3	H9	117.825

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

using model chemistry: B97D3/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	0.056
2	C	-0.085
3	C	-0.035
4	O	-0.180
5	H	0.024
6	H	0.038
7	H	0.038
8	H	0.010
9	H	-0.007
10	H	0.143

	x	y	z	Total
	-0.232	0.389	0.000	0.453
CHELPG
AIM
ESP

	x	y	z
x	5.921	0.211	0.000
y	0.211	7.483	0.000
z	0.000	0.000	3.414

<r²>	81.154
(<r²>)^1/2	9.009

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

using model chemistry: B97D3/cc-pVDZ

States and conformations

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