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	hartrees
Energy at 0K	-192.119963
Energy at 298.15K	-192.126263
HF Energy	-192.119963
Nuclear repulsion energy	120.599566

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3710	3654	30.01
2	A'	3205	3157	4.22
3	A'	3109	3062	6.05
4	A'	3099	3053	4.79
5	A'	2987	2942	11.40
6	A'	1709	1684	173.47
7	A'	1420	1399	13.47
8	A'	1399	1378	28.59
9	A'	1361	1341	60.85
10	A'	1316	1296	8.39
11	A'	1154	1136	145.85
12	A'	983	968	23.29
13	A'	940	926	3.21
14	A'	877	864	2.82
15	A'	467	460	21.26
16	A'	398	392	1.30
17	A"	3056	3011	3.72
18	A"	1401	1380	14.37
19	A"	1019	1004	0.63
20	A"	757	746	92.32
21	A"	697	687	0.11
22	A"	488	481	0.20
23	A"	457	450	114.44
24	A"	178	175	1.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.908	-1.077	0.000
C2	0.000	0.091	0.000
C3	0.383	1.376	0.000
O4	-1.298	-0.309	0.000
H5	1.961	-0.760	0.000
H6	0.722	-1.707	0.887
H7	0.722	-1.707	-0.887
H8	1.444	1.635	0.000
H9	-0.342	2.197	0.000
H10	-1.877	0.478	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4798	2.5082	2.3360	1.0993	1.1041	1.1041	2.7645	3.5049	3.1900
C2	1.4798		1.3406	1.3581	2.1379	2.1312	2.1312	2.1138	2.1337	1.9163
C3	2.5082	1.3406		2.3801	2.6553	3.2256	3.2256	1.0915	1.0959	2.4320
O4	2.3360	1.3581	2.3801		3.2899	2.6118	2.6118	3.3609	2.6826	0.9773
H5	1.0993	2.1379	2.6553	3.2899		1.7941	1.7941	2.4505	3.7483	4.0327
H6	1.1041	2.1312	3.2256	2.6118	1.7941		1.7749	3.5323	4.1428	3.5096
H7	1.1041	2.1312	3.2256	2.6118	1.7941	1.7749		3.5323	4.1428	3.5096
H8	2.7645	2.1138	1.0915	3.3609	2.4505	3.5323	3.5323		1.8719	3.5164
H9	3.5049	2.1337	1.0959	2.6826	3.7483	4.1428	4.1428	1.8719		2.3048
H10	3.1900	1.9163	2.4320	0.9773	4.0327	3.5096	3.5096	3.5164	2.3048

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.508	C1	C2	O4	110.728
C2	C1	H5	111.118	C2	C1	H6	110.296
C2	C1	H7	110.296	C2	C3	H8	120.372
C2	C3	H9	121.946	C2	O4	H10	109.196
C3	C2	O4	123.764	H5	C1	H6	109.021
H5	C1	H7	109.021	H6	C1	H7	106.984
H8	C3	H9	117.682

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

using model chemistry: LSDA/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	-0.596
2	C	0.174
3	C	-0.381
4	O	-0.452
5	H	0.189
6	H	0.207
7	H	0.207
8	H	0.160
9	H	0.135
10	H	0.356

	x	y	z	Total
	-0.082	0.534	0.000	0.540
CHELPG
AIM
ESP

	x	y	z
x	6.344	0.400	0.000
y	0.400	8.140	0.000
z	0.000	0.000	4.865

<r²>	80.420
(<r²>)^1/2	8.968

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

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

States and conformations

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