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	hartrees
Energy at 0K	-193.141591
Energy at 298.15K	-193.147995
HF Energy	-193.141591
Nuclear repulsion energy	120.186081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3804	3655	18.51
2	A'	3262	3134	10.97
3	A'	3163	3039	5.58
4	A'	3155	3031	15.50
5	A'	3049	2929	18.62
6	A'	1741	1673	136.53
7	A'	1506	1447	5.23
8	A'	1465	1408	3.08
9	A'	1428	1372	32.93
10	A'	1377	1323	9.96
11	A'	1212	1165	149.76
12	A'	1027	987	30.64
13	A'	987	948	10.21
14	A'	868	834	4.03
15	A'	482	464	18.72
16	A'	409	393	1.55
17	A"	3105	2983	16.65
18	A"	1486	1428	6.78
19	A"	1080	1038	1.61
20	A"	803	772	66.49
21	A"	729	700	2.68
22	A"	505	485	1.42
23	A"	444	427	114.98
24	A"	182	175	1.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.900	-1.101	0.000
C2	0.000	0.098	0.000
C3	0.410	1.372	0.000
O4	-1.316	-0.286	0.000
H5	1.950	-0.804	0.000
H6	0.705	-1.722	0.881
H7	0.705	-1.722	-0.881
H8	1.465	1.612	0.000
H9	-0.291	2.202	0.000
H10	-1.870	0.507	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4992	2.5208	2.3608	1.0911	1.0956	1.0956	2.7714	3.5113	3.2028
C2	1.4992		1.3381	1.3704	2.1485	2.1417	2.1417	2.1070	2.1242	1.9141
C3	2.5208	1.3381		2.3926	2.6657	3.2303	3.2303	1.0822	1.0867	2.4382
O4	2.3608	1.3704	2.3926		3.3064	2.6313	2.6313	3.3666	2.6907	0.9673
H5	1.0911	2.1485	2.6657	3.3064		1.7799	1.7799	2.4645	3.7496	4.0385
H6	1.0956	2.1417	3.2303	2.6313	1.7799		1.7626	3.5314	4.1435	3.5181
H7	1.0956	2.1417	3.2303	2.6313	1.7799	1.7626		3.5314	4.1435	3.5181
H8	2.7714	2.1070	1.0822	3.3666	2.4645	3.5314	3.5314		1.8525	3.5133
H9	3.5113	2.1242	1.0867	2.6907	3.7496	4.1435	4.1435	1.8525		2.3166
H10	3.2028	1.9141	2.4382	0.9673	4.0385	3.5181	3.5181	3.5133	2.3166

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.265	C1	C2	O4	110.634
C2	C1	H5	111.107	C2	C1	H6	110.286
C2	C1	H7	110.286	C2	C3	H8	120.680
C2	C3	H9	122.000	C2	O4	H10	108.698
C3	C2	O4	124.102	H5	C1	H6	108.976
H5	C1	H7	108.976	H6	C1	H7	107.109
H8	C3	H9	117.320

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

using model chemistry: B3LYP/6-31G**

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	-0.355
2	C	0.360
3	C	-0.328
4	O	-0.531
5	H	0.115
6	H	0.128
7	H	0.128
8	H	0.093
9	H	0.074
10	H	0.314

	x	y	z	Total
	-0.114	0.558	0.000	0.570
CHELPG
AIM
ESP

	x	y	z
x	5.542	0.239	0.000
y	0.239	6.998	0.000
z	0.000	0.000	3.123

<r²>	80.461
(<r²>)^1/2	8.970

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

using model chemistry: B3LYP/6-31G**

States and conformations

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