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	hartrees
Energy at 0K	-193.100859
Energy at 298.15K	-193.107281
HF Energy	-193.100859
Nuclear repulsion energy	120.589122

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3803	3661	16.94
2	A'	3246	3125	11.89
3	A'	3152	3035	16.36
4	A'	3147	3030	8.31
5	A'	3047	2933	20.63
6	A'	1734	1670	158.85
7	A'	1504	1448	10.44
8	A'	1465	1410	1.68
9	A'	1425	1371	44.16
10	A'	1379	1327	7.52
11	A'	1226	1180	165.62
12	A'	1029	990	30.62
13	A'	986	949	9.50
14	A'	875	842	4.65
15	A'	483	465	19.56
16	A'	410	395	1.79
17	A"	3104	2988	17.18
18	A"	1484	1429	10.86
19	A"	1078	1037	0.95
20	A"	793	764	89.97
21	A"	729	702	2.53
22	A"	508	489	0.06
23	A"	459	442	127.74
24	A"	180	173	1.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.885	-1.104	0.000
C2	0.000	0.096	0.000
C3	0.422	1.363	0.000
O4	-1.312	-0.272	0.000
H5	1.938	-0.822	0.000
H6	0.684	-1.723	0.880
H7	0.684	-1.723	-0.880
H8	1.479	1.595	0.000
H9	-0.268	2.203	0.000
H10	-1.863	0.518	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4918	2.5106	2.3498	1.0899	1.0944	1.0944	2.7644	3.5025	3.1913
C2	1.4918		1.3353	1.3631	2.1443	2.1337	2.1337	2.1060	2.1233	1.9101
C3	2.5106	1.3353		2.3840	2.6591	3.2198	3.2198	1.0822	1.0871	2.4364
O4	2.3498	1.3631	2.3840		3.2962	2.6203	2.6203	3.3587	2.6861	0.9633
H5	1.0899	2.1443	2.6591	3.2962		1.7770	1.7770	2.4602	3.7436	4.0299
H6	1.0944	2.1337	3.2198	2.6203	1.7770		1.7606	3.5238	4.1343	3.5051
H7	1.0944	2.1337	3.2198	2.6203	1.7770	1.7606		3.5238	4.1343	3.5051
H8	2.7644	2.1060	1.0822	3.3587	2.4602	3.5238	3.5238		1.8502	3.5115
H9	3.5025	2.1233	1.0871	2.6861	3.7436	4.1343	4.1343	1.8502		2.3195
H10	3.1913	1.9101	2.4364	0.9633	4.0299	3.5051	3.5051	3.5115	2.3195

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.172	C1	C2	O4	110.705
C2	C1	H5	111.362	C2	C1	H6	110.246
C2	C1	H7	110.246	C2	C3	H8	120.822
C2	C3	H9	122.121	C2	O4	H10	109.172
C3	C2	O4	124.123	H5	C1	H6	108.887
H5	C1	H7	108.887	H6	C1	H7	107.101
H8	C3	H9	117.057

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

using model chemistry: B3PW91/6-311G*

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	-0.677
2	C	0.262
3	C	-0.572
4	O	-0.546
5	H	0.232
6	H	0.240
7	H	0.240
8	H	0.218
9	H	0.204
10	H	0.399

	x	y	z	Total
	-0.138	0.637	0.000	0.652
CHELPG
AIM
ESP

	x	y	z
x	5.659	0.289	0.000
y	0.289	7.327	0.000
z	0.000	0.000	3.585

<r²>	80.205
(<r²>)^1/2	8.956

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

using model chemistry: B3PW91/6-311G*

States and conformations

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