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	hartrees
Energy at 0K	-193.115611
Energy at 298.15K	-193.122030
HF Energy	-193.115611
Nuclear repulsion energy	120.623444

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3844	3702	30.29
2	A'	3252	3132	8.79
3	A'	3153	3036	10.13
4	A'	3151	3035	9.09
5	A'	3044	2931	17.57
6	A'	1729	1665	158.38
7	A'	1485	1431	9.96
8	A'	1448	1395	1.18
9	A'	1411	1359	45.85
10	A'	1367	1317	8.66
11	A'	1211	1166	154.32
12	A'	1021	983	30.04
13	A'	978	942	9.32
14	A'	872	840	4.46
15	A'	481	463	19.24
16	A'	409	394	1.47
17	A"	3103	2988	13.95
18	A"	1465	1411	10.06
19	A"	1068	1029	0.89
20	A"	803	773	78.90
21	A"	727	700	2.04
22	A"	508	489	0.15
23	A"	443	427	111.77
24	A"	183	176	1.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.883	-1.107	0.000
C2	0.000	0.096	0.000
C3	0.426	1.361	0.000
O4	-1.314	-0.268	0.000
H5	1.935	-0.824	0.000
H6	0.678	-1.723	0.881
H7	0.678	-1.723	-0.881
H8	1.484	1.586	0.000
H9	-0.265	2.199	0.000
H10	-1.853	0.529	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4924	2.5106	2.3514	1.0897	1.0943	1.0943	2.7598	3.5000	3.1875
C2	1.4924		1.3351	1.3633	2.1424	2.1323	2.1323	2.1029	2.1198	1.9027
C3	2.5106	1.3351		2.3837	2.6555	3.2179	3.2179	1.0813	1.0859	2.4261
O4	2.3514	1.3633	2.3837		3.2959	2.6197	2.6197	3.3562	2.6810	0.9622
H5	1.0897	2.1424	2.6555	3.2959		1.7788	1.7788	2.4520	3.7387	4.0220
H6	1.0943	2.1323	3.2179	2.6197	1.7788		1.7622	3.5182	4.1294	3.5009
H7	1.0943	2.1323	3.2179	2.6197	1.7788	1.7622		3.5182	4.1294	3.5009
H8	2.7598	2.1029	1.0813	3.3562	2.4520	3.5182	3.5182		1.8529	3.5000
H9	3.5000	2.1198	1.0859	2.6810	3.7387	4.1294	4.1294	1.8529		2.3047
H10	3.1875	1.9027	2.4261	0.9622	4.0220	3.5009	3.5009	3.5000	2.3047

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.129	C1	C2	O4	110.772
C2	C1	H5	111.186	C2	C1	H6	110.086
C2	C1	H7	110.086	C2	C3	H8	120.611
C2	C3	H9	121.882	C2	O4	H10	108.583
C3	C2	O4	124.099	H5	C1	H6	109.068
H5	C1	H7	109.068	H6	C1	H7	107.252
H8	C3	H9	117.508

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	-0.289
2	C	0.076
3	C	-0.307
4	O	-0.357
5	H	0.127
6	H	0.139
7	H	0.139
8	H	0.118
9	H	0.104
10	H	0.250

	x	y	z	Total
	-0.106	0.534	0.000	0.544
CHELPG
AIM
ESP

	x	y	z
x	5.746	0.278	0.000
y	0.278	7.405	0.000
z	0.000	0.000	3.696

<r²>	80.111
(<r²>)^1/2	8.950

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)