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	hartrees
Energy at 0K	-193.218119
Energy at 298.15K	-193.224550
HF Energy	-193.218119
Nuclear repulsion energy	120.521635

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3795	3671	33.03
2	A'	3239	3133	7.87
3	A'	3144	3042	4.22
4	A'	3130	3028	13.34
5	A'	3032	2933	18.06
6	A'	1712	1656	159.08
7	A'	1492	1443	8.49
8	A'	1454	1407	4.17
9	A'	1414	1368	25.76
10	A'	1353	1309	19.89
11	A'	1200	1161	139.55
12	A'	1022	989	34.21
13	A'	982	950	21.29
14	A'	860	832	6.01
15	A'	482	467	17.27
16	A'	411	398	1.67
17	A"	3078	2978	11.25
18	A"	1474	1426	7.67
19	A"	1073	1038	0.03
20	A"	822	795	68.82
21	A"	725	702	0.24
22	A"	509	492	1.61
23	A"	437	423	97.35
24	A"	185	179	1.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.943	-1.061	0.000
C2	0.000	0.097	0.000
C3	0.351	1.382	0.000
O4	-1.301	-0.335	0.000
H5	1.976	-0.721	0.000
H6	0.774	-1.686	0.879
H7	0.774	-1.686	-0.879
H8	1.392	1.666	0.000
H9	-0.385	2.176	0.000
H10	-1.893	0.424	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4933	2.5134	2.3580	1.0869	1.0917	1.0917	2.7632	3.4983	3.2016
C2	1.4933		1.3322	1.3705	2.1385	2.1331	2.1331	2.0971	2.1140	1.9213
C3	2.5134	1.3322		2.3829	2.6576	3.2192	3.2192	1.0783	1.0826	2.4403
O4	2.3580	1.3705	2.3829		3.2989	2.6267	2.6267	3.3544	2.6728	0.9635
H5	1.0869	2.1385	2.6576	3.2989		1.7740	1.7740	2.4576	3.7370	4.0350
H6	1.0917	2.1331	3.2192	2.6267	1.7740		1.7575	3.5197	4.1264	3.5127
H7	1.0917	2.1331	3.2192	2.6267	1.7740	1.7575		3.5197	4.1264	3.5127
H8	2.7632	2.0971	1.0783	3.3544	2.4576	3.5197	3.5197		1.8481	3.5116
H9	3.4983	2.1140	1.0826	2.6728	3.7370	4.1264	4.1264	1.8481		2.3114
H10	3.2016	1.9213	2.4403	0.9635	4.0350	3.5127	3.5127	3.5116	2.3114

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.540	C1	C2	O4	110.778
C2	C1	H5	110.976	C2	C1	H6	110.249
C2	C1	H7	110.249	C2	C3	H8	120.554
C2	C3	H9	121.862	C2	O4	H10	109.571
C3	C2	O4	123.682	H5	C1	H6	109.030
H5	C1	H7	109.030	H6	C1	H7	107.216
H8	C3	H9	117.584

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.522
2	C	0.698
3	C	-0.952
4	O	-0.475
5	H	0.220
6	H	0.211
7	H	0.211
8	H	0.132
9	H	0.361
10	H	0.116

	x	y	z
x	6.772	0.194	0.000
y	0.194	8.333	0.000
z	0.000	0.000	5.257

<r²>	80.624
(<r²>)^1/2	8.979

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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