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	hartrees
Energy at 0K	-192.068948
Energy at 298.15K	-192.075373
HF Energy	-192.068948
Nuclear repulsion energy	119.408715

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3495	3372	3.28
2	A'	3264	3150	9.31
3	A'	3171	3060	5.24
4	A'	3158	3047	11.58
5	A'	3059	2952	13.33
6	A'	1726	1665	106.29
7	A'	1557	1503	11.41
8	A'	1503	1451	14.11
9	A'	1465	1414	14.31
10	A'	1417	1367	2.39
11	A'	1199	1157	130.76
12	A'	1050	1013	21.45
13	A'	993	958	40.82
14	A'	844	815	5.91
15	A'	472	455	17.71
16	A'	406	391	3.29
17	A"	3106	2997	14.45
18	A"	1540	1486	8.53
19	A"	1124	1085	6.40
20	A"	865	834	98.82
21	A"	730	704	6.45
22	A"	514	496	12.83
23	A"	461	445	128.21
24	A"	164	158	1.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.924	-1.082	0.000
C2	0.000	0.106	0.000
C3	0.403	1.379	0.000
O4	-1.328	-0.319	0.000
H5	1.968	-0.764	0.000
H6	0.733	-1.702	0.883
H7	0.733	-1.702	-0.883
H8	1.455	1.623	0.000
H9	-0.297	2.209	0.000
H10	-1.930	0.472	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5052	2.5158	2.3783	1.0912	1.0959	1.0959	2.7574	3.5104	3.2506
C2	1.5052		1.3353	1.3940	2.1514	2.1412	2.1412	2.1029	2.1241	1.9649
C3	2.5158	1.3353		2.4239	2.6534	3.2218	3.2218	1.0809	1.0854	2.5027
O4	2.3783	1.3940	2.4239		3.3258	2.6345	2.6345	3.3938	2.7296	0.9942
H5	1.0912	2.1514	2.6534	3.3258		1.7852	1.7852	2.4415	3.7369	4.0896
H6	1.0959	2.1412	3.2218	2.6345	1.7852		1.7667	3.5158	4.1394	3.5496
H7	1.0959	2.1412	3.2218	2.6345	1.7852	1.7667		3.5158	4.1394	3.5496
H8	2.7574	2.1029	1.0809	3.3938	2.4415	3.5158	3.5158		1.8474	3.5760
H9	3.5104	2.1241	1.0854	2.7296	3.7369	4.1394	4.1394	1.8474		2.3840
H10	3.2506	1.9649	2.5027	0.9942	4.0896	3.5496	3.5496	3.5760	2.3840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.566	C1	C2	O4	110.175
C2	C1	H5	110.906	C2	C1	H6	109.805
C2	C1	H7	109.805	C2	C3	H8	120.630
C2	C3	H9	122.339	C2	O4	H10	109.580
C3	C2	O4	125.259	H5	C1	H6	109.417
H5	C1	H7	109.417	H6	C1	H7	107.421
H8	C3	H9	117.031

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

using model chemistry: B3LYPultrafine/3-21G

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	-0.591
2	C	0.277
3	C	-0.444
4	O	-0.573
5	H	0.199
6	H	0.217
7	H	0.217
8	H	0.182
9	H	0.164
10	H	0.351

	x	y	z	Total
	-0.151	0.706	0.000	0.722
CHELPG
AIM
ESP

	x	y	z
x	5.285	0.226	0.000
y	0.226	6.482	0.000
z	0.000	0.000	2.501

<r²>	81.217
(<r²>)^1/2	9.012

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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