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	hartrees
Energy at 0K	-192.590418
Energy at 298.15K	-192.596835
HF Energy	-191.952304
Nuclear repulsion energy	119.745264

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3867	3700	29.66
2	A'	3295	3152	8.71
3	A'	3190	3052	10.36
4	A'	3188	3050	7.72
5	A'	3076	2943	18.01
6	A'	1777	1700	113.95
7	A'	1494	1430	3.70
8	A'	1473	1409	0.93
9	A'	1434	1371	47.05
10	A'	1389	1329	0.86
11	A'	1248	1194	148.11
12	A'	1032	987	24.92
13	A'	990	947	7.28
14	A'	880	842	7.05
15	A'	477	456	18.60
16	A'	405	387	1.16
17	A"	3152	3015	14.01
18	A"	1474	1410	6.44
19	A"	1076	1029	0.23
20	A"	816	781	58.75
21	A"	734	702	2.55
22	A"	503	482	0.13
23	A"	431	413	109.41
24	A"	182	174	1.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.857	-1.140	0.000
C2	0.000	0.097	0.000
C3	0.468	1.360	0.000
O4	-1.330	-0.235	0.000
H5	1.927	-0.881	0.000
H6	0.632	-1.754	0.890
H7	0.632	-1.754	-0.890
H8	1.543	1.551	0.000
H9	-0.207	2.224	0.000
H10	-1.837	0.588	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5048	2.5295	2.3671	1.1009	1.1046	1.1046	2.7768	3.5277	3.2000
C2	1.5048		1.3464	1.3709	2.1612	2.1489	2.1489	2.1203	2.1365	1.9009
C3	2.5295	1.3464		2.4031	2.6740	3.2422	3.2422	1.0923	1.0964	2.4303
O4	2.3671	1.3709	2.4031		3.3208	2.6362	2.6362	3.3832	2.7028	0.9658
H5	1.1009	2.1612	2.6740	3.3208		1.7977	1.7977	2.4621	3.7675	4.0402
H6	1.1046	2.1489	3.2422	2.6362	1.7977		1.7805	3.5417	4.1612	3.5168
H7	1.1046	2.1489	3.2422	2.6362	1.7977	1.7805		3.5417	4.1612	3.5168
H8	2.7768	2.1203	1.0923	3.3832	2.4621	3.5417	3.5417		1.8753	3.5145
H9	3.5277	2.1365	1.0964	2.7028	3.7675	4.1612	4.1612	1.8753		2.3090
H10	3.2000	1.9009	2.4303	0.9658	4.0402	3.5168	3.5168	3.5145	2.3090

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.942	C1	C2	O4	110.711
C2	C1	H5	111.132	C2	C1	H6	109.923
C2	C1	H7	109.923	C2	C3	H8	120.423
C2	C3	H9	121.664	C2	O4	H10	107.613
C3	C2	O4	124.347	H5	C1	H6	109.189
H5	C1	H7	109.189	H6	C1	H7	107.403
H8	C3	H9	117.913

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

using model chemistry: CCD/cc-pVDZ

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

using model chemistry: CCD/cc-pVDZ

States and conformations

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