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	hartrees
Energy at 0K	-192.906424
Energy at 298.15K	-192.912706
HF Energy	-192.906424
Nuclear repulsion energy	119.477039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3693	3651	21.14
2	A'	3199	3162	8.54
3	A'	3098	3063	3.21
4	A'	3097	3062	13.93
5	A'	2983	2949	18.58
6	A'	1672	1653	157.15
7	A'	1446	1429	11.20
8	A'	1406	1390	1.93
9	A'	1366	1351	41.25
10	A'	1317	1302	21.74
11	A'	1164	1150	138.80
12	A'	986	975	32.88
13	A'	947	936	9.04
14	A'	850	840	5.61
15	A'	467	461	18.33
16	A'	400	395	1.49
17	A"	3046	3011	9.20
18	A"	1428	1411	10.84
19	A"	1030	1018	0.04
20	A"	758	750	84.79
21	A"	695	687	0.51
22	A"	484	479	1.29
23	A"	443	438	108.14
24	A"	175	173	1.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.932	-1.081	0.000
C2	0.000	0.096	0.000
C3	0.374	1.393	0.000
O4	-1.313	-0.326	0.000
H5	1.980	-0.751	0.000
H6	0.755	-1.711	0.888
H7	0.755	-1.711	-0.888
H8	1.430	1.664	0.000
H9	-0.356	2.209	0.000
H10	-1.894	0.459	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5005	2.5360	2.3683	1.0989	1.1036	1.1036	2.7894	3.5328	3.2179
C2	1.5005		1.3505	1.3790	2.1536	2.1500	2.1500	2.1227	2.1434	1.9286
C3	2.5360	1.3505		2.4086	2.6792	3.2513	3.2513	1.0906	1.0948	2.4531
O4	2.3683	1.3790	2.4086		3.3205	2.6426	2.6426	3.3891	2.7096	0.9763
H5	1.0989	2.1536	2.6792	3.3205		1.7922	1.7922	2.4768	3.7711	4.0588
H6	1.1036	2.1500	3.2513	2.6426	1.7922		1.7764	3.5547	4.1703	3.5374
H7	1.1036	2.1500	3.2513	2.6426	1.7922	1.7764		3.5547	4.1703	3.5374
H8	2.7894	2.1227	1.0906	3.3891	2.4768	3.5547	3.5547		1.8679	3.5363
H9	3.5328	2.1434	1.0948	2.7096	3.7711	4.1703	4.1703	1.8679		2.3301
H10	3.2179	1.9286	2.4531	0.9763	4.0588	3.5374	3.5374	3.5363	2.3301

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.538	C1	C2	O4	110.595
C2	C1	H5	110.943	C2	C1	H6	110.380
C2	C1	H7	110.380	C2	C3	H8	120.442
C2	C3	H9	122.103	C2	O4	H10	108.734
C3	C2	O4	123.867	H5	C1	H6	108.924
H5	C1	H7	108.924	H6	C1	H7	107.194
H8	C3	H9	117.456

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

using model chemistry: PBEPBE/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	-0.550
2	C	0.200
3	C	-0.387
4	O	-0.437
5	H	0.174
6	H	0.190
7	H	0.190
8	H	0.151
9	H	0.128
10	H	0.341

	x	y	z	Total
	-0.035	0.538	0.000	0.540
CHELPG
AIM
ESP

	x	y	z
x	6.385	0.406	0.000
y	0.406	8.206	0.000
z	0.000	0.000	4.886

<r²>	81.784
(<r²>)^1/2	9.043

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

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

States and conformations

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