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	hartrees
Energy at 0K	-192.966121
Energy at 298.15K	-192.972543
HF Energy	-192.766779
Nuclear repulsion energy	120.397650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3803	3803	18.57
2	A'	3268	3268	12.15
3	A'	3168	3168	9.29
4	A'	3166	3166	15.76
5	A'	3068	3068	19.67
6	A'	1730	1730	141.79
7	A'	1526	1526	10.15
8	A'	1483	1483	2.06
9	A'	1443	1443	35.37
10	A'	1390	1390	8.93
11	A'	1235	1235	160.55
12	A'	1041	1041	31.46
13	A'	994	994	12.77
14	A'	872	872	5.74
15	A'	485	485	19.68
16	A'	412	412	1.59
17	A"	3126	3126	18.03
18	A"	1506	1506	9.96
19	A"	1091	1091	0.31
20	A"	784	784	85.68
21	A"	732	732	2.94
22	A"	502	502	0.00
23	A"	453	453	127.38
24	A"	179	179	1.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.903	-1.095	0.000
C2	0.000	0.098	0.000
C3	0.404	1.373	0.000
O4	-1.311	-0.293	0.000
H5	1.950	-0.797	0.000
H6	0.709	-1.713	0.880
H7	0.709	-1.713	-0.880
H8	1.456	1.619	0.000
H9	-0.299	2.199	0.000
H10	-1.873	0.489	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4953	2.5176	2.3543	1.0886	1.0923	1.0923	2.7697	3.5064	3.1958
C2	1.4953		1.3379	1.3680	2.1449	2.1337	2.1337	2.1058	2.1229	1.9136
C3	2.5176	1.3379		2.3909	2.6641	3.2230	3.2230	1.0802	1.0850	2.4425
O4	2.3543	1.3680	2.3909		3.2993	2.6208	2.6208	3.3632	2.6896	0.9631
H5	1.0886	2.1449	2.6641	3.2993		1.7755	1.7755	2.4660	3.7462	4.0332
H6	1.0923	2.1337	3.2230	2.6208	1.7755		1.7593	3.5260	4.1343	3.5053
H7	1.0923	2.1337	3.2230	2.6208	1.7755	1.7593		3.5260	4.1343	3.5053
H8	2.7697	2.1058	1.0802	3.3632	2.4660	3.5260	3.5260		1.8484	3.5154
H9	3.5064	2.1229	1.0850	2.6896	3.7462	4.1343	4.1343	1.8484		2.3240
H10	3.1958	1.9136	2.4425	0.9631	4.0332	3.5053	3.5053	3.5154	2.3240

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.304	C1	C2	O4	110.540
C2	C1	H5	111.246	C2	C1	H6	110.115
C2	C1	H7	110.115	C2	C3	H8	120.745
C2	C3	H9	122.025	C2	O4	H10	109.119
C3	C2	O4	124.156	H5	C1	H6	108.996
H5	C1	H7	108.996	H6	C1	H7	107.278
H8	C3	H9	117.230

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

using model chemistry: B2PLYP/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	-0.651
2	C	0.272
3	C	-0.557
4	O	-0.548
5	H	0.222
6	H	0.230
7	H	0.230
8	H	0.209
9	H	0.196
10	H	0.396

	x	y	z	Total
	-0.120	0.690	0.000	0.701
CHELPG
AIM
ESP

	x	y	z
x	5.635	0.281	0.000
y	0.281	7.233	0.000
z	0.000	0.000	3.550

<r²>	80.623
(<r²>)^1/2	8.979

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

using model chemistry: B2PLYP/6-311G*

States and conformations

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