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	hartrees
Energy at 0K	-193.068287
Energy at 298.15K	-193.074688
HF Energy	-193.068287
Nuclear repulsion energy	120.426629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3843	3683	23.00
2	A'	3277	3140	9.51
3	A'	3175	3043	4.04
4	A'	3174	3042	14.67
5	A'	3059	2932	17.06
6	A'	1749	1676	144.33
7	A'	1499	1436	6.37
8	A'	1462	1401	1.65
9	A'	1425	1366	46.81
10	A'	1380	1322	5.86
11	A'	1214	1163	154.37
12	A'	1026	983	28.29
13	A'	984	943	6.16
14	A'	877	840	3.56
15	A'	482	462	19.05
16	A'	409	392	1.66
17	A"	3125	2995	13.73
18	A"	1479	1417	7.98
19	A"	1074	1029	2.07
20	A"	799	766	75.43
21	A"	728	698	2.25
22	A"	507	486	0.98
23	A"	447	429	118.38
24	A"	180	173	1.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.874	-1.117	0.000
C2	0.000	0.096	0.000
C3	0.439	1.360	0.000
O4	-1.318	-0.258	0.000
H5	1.929	-0.841	0.000
H6	0.667	-1.733	0.881
H7	0.667	-1.733	-0.881
H8	1.500	1.575	0.000
H9	-0.243	2.207	0.000
H10	-1.852	0.546	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4951	2.5151	2.3541	1.0909	1.0954	1.0954	2.7638	3.5066	3.1930
C2	1.4951		1.3380	1.3646	2.1451	2.1375	2.1375	2.1062	2.1249	1.9058
C3	2.5151	1.3380		2.3883	2.6588	3.2249	3.2249	1.0825	1.0870	2.4311
O4	2.3541	1.3646	2.3883		3.2993	2.6253	2.6253	3.3613	2.6894	0.9651
H5	1.0909	2.1451	2.6588	3.2993		1.7797	1.7797	2.4543	3.7431	4.0278
H6	1.0954	2.1375	3.2249	2.6253	1.7797		1.7626	3.5238	4.1391	3.5094
H7	1.0954	2.1375	3.2249	2.6253	1.7797	1.7626		3.5238	4.1391	3.5094
H8	2.7638	2.1062	1.0825	3.3613	2.4543	3.5238	3.5238		1.8534	3.5060
H9	3.5066	2.1249	1.0870	2.6894	3.7431	4.1391	4.1391	1.8534		2.3129
H10	3.1930	1.9058	2.4311	0.9651	4.0278	3.5094	3.5094	3.5060	2.3129

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.094	C1	C2	O4	110.730
C2	C1	H5	111.134	C2	C1	H6	110.250
C2	C1	H7	110.250	C2	C3	H8	120.587
C2	C3	H9	122.047	C2	O4	H10	108.564
C3	C2	O4	124.177	H5	C1	H6	108.983
H5	C1	H7	108.983	H6	C1	H7	107.141
H8	C3	H9	117.366

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

using model chemistry: B3PW91/6-31G**

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	-0.427
2	C	0.355
3	C	-0.388
4	O	-0.539
5	H	0.140
6	H	0.154
7	H	0.154
8	H	0.121
9	H	0.102
10	H	0.328

	x	y	z	Total
	-0.118	0.552	0.000	0.565
CHELPG
AIM
ESP

	x	y	z
x	5.533	0.285	0.000
y	0.285	6.991	0.000
z	0.000	0.000	3.142

<r²>	80.082
(<r²>)^1/2	8.949

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

using model chemistry: B3PW91/6-31G**

States and conformations

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