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	hartrees
Energy at 0K	-192.945352
Energy at 298.15K	-192.951730
HF Energy	-192.744849
Nuclear repulsion energy	120.129082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3832	3650	32.25
2	A'	3301	3144	8.80
3	A'	3199	3047	4.00
4	A'	3189	3037	14.85
5	A'	3083	2937	17.92
6	A'	1730	1648	149.33
7	A'	1519	1447	9.53
8	A'	1476	1405	1.84
9	A'	1437	1368	34.46
10	A'	1367	1302	30.37
11	A'	1209	1152	139.58
12	A'	1036	986	37.20
13	A'	988	941	14.36
14	A'	870	829	7.96
15	A'	481	458	19.35
16	A'	411	391	1.48
17	A"	3150	3000	11.08
18	A"	1499	1427	8.81
19	A"	1082	1031	0.03
20	A"	794	756	85.36
21	A"	724	689	0.89
22	A"	494	470	2.56
23	A"	423	403	115.57
24	A"	180	172	1.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.951	-1.059	0.000
C2	0.000	0.097	0.000
C3	0.344	1.393	0.000
O4	-1.301	-0.348	0.000
H5	1.983	-0.711	0.000
H6	0.784	-1.682	0.881
H7	0.784	-1.682	-0.881
H8	1.385	1.681	0.000
H9	-0.397	2.184	0.000
H10	-1.901	0.409	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4962	2.5257	2.3609	1.0890	1.0925	1.0925	2.7742	3.5116	3.2072
C2	1.4962		1.3414	1.3749	2.1407	2.1347	2.1347	2.1046	2.1247	1.9264
C3	2.5257	1.3414		2.3956	2.6665	3.2295	3.2295	1.0800	1.0840	2.4512
O4	2.3609	1.3749	2.3956		3.3034	2.6275	2.6275	3.3666	2.6887	0.9664
H5	1.0890	2.1407	2.6665	3.3034		1.7769	1.7769	2.4655	3.7473	4.0417
H6	1.0925	2.1347	3.2295	2.6275	1.7769		1.7627	3.5288	4.1378	3.5159
H7	1.0925	2.1347	3.2295	2.6275	1.7769	1.7627		3.5288	4.1378	3.5159
H8	2.7742	2.1046	1.0800	3.3666	2.4655	3.5288	3.5288		1.8518	3.5235
H9	3.5116	2.1247	1.0840	2.6887	3.7473	4.1378	4.1378	1.8518		2.3260
H10	3.2072	1.9264	2.4512	0.9664	4.0417	3.5159	3.5159	3.5235	2.3260

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.683	C1	C2	O4	110.563
C2	C1	H5	110.814	C2	C1	H6	110.121
C2	C1	H7	110.121	C2	C3	H8	120.343
C2	C3	H9	121.977	C2	O4	H10	109.491
C3	C2	O4	123.754	H5	C1	H6	109.080
H5	C1	H7	109.080	H6	C1	H7	107.554
H8	C3	H9	117.680

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

using model chemistry: B2PLYP/6-31+G**

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	-0.416
2	C	0.184
3	C	-0.343
4	O	-0.500
5	H	0.149
6	H	0.165
7	H	0.165
8	H	0.137
9	H	0.114
10	H	0.346

	x	y	z	Total
	0.045	0.668	0.000	0.669
CHELPG
AIM
ESP

	x	y	z
x	5.955	0.407	0.000
y	0.407	7.756	0.000
z	0.000	0.000	4.668

<r²>	81.159
(<r²>)^1/2	9.009

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

using model chemistry: B2PLYP/6-31+G**

States and conformations

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