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	hartrees
Energy at 0K	-192.624593
Energy at 298.15K	-192.630951
HF Energy	-191.951436
Nuclear repulsion energy	119.454019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3806	3650
2	A'	3273	3139
3	A'	3171	3041
4	A'	3165	3035
5	A'	3058	2932
6	A'	1732	1661
7	A'	1484	1423
8	A'	1457	1397
9	A'	1416	1358
10	A'	1374	1318
11	A'	1229	1178
12	A'	1020	978
13	A'	976	936
14	A'	867	831
15	A'	469	450
16	A'	398	382
17	A"	3133	3005
18	A"	1465	1405
19	A"	1063	1020
20	A"	773	742
21	A"	718	689
22	A"	492	471
23	A"	435	417
24	A"	179	172

Atom	x (Å)	y (Å)	z (Å)
C1	0.867	-1.135	0.000
C2	0.000	0.096	0.000
C3	0.459	1.369	0.000
O4	-1.332	-0.248	0.000
H5	1.935	-0.868	0.000
H6	0.646	-1.751	0.891
H7	0.646	-1.751	-0.891
H8	1.534	1.569	0.000
H9	-0.225	2.227	0.000
H10	-1.839	0.578	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5056	2.5375	2.3708	1.1017	1.1053	1.1053	2.7858	3.5355	3.2026
C2	1.5056		1.3537	1.3751	2.1618	2.1501	2.1501	2.1271	2.1433	1.9012
C3	2.5375	1.3537		2.4126	2.6800	3.2506	3.2506	1.0934	1.0976	2.4305
O4	2.3708	1.3751	2.4126		3.3252	2.6395	2.6395	3.3931	2.7108	0.9690
H5	1.1017	2.1618	2.6800	3.3252		1.7990	1.7990	2.4697	3.7744	4.0417
H6	1.1053	2.1501	3.2506	2.6395	1.7990		1.7819	3.5508	4.1692	3.5208
H7	1.1053	2.1501	3.2506	2.6395	1.7990	1.7819		3.5508	4.1692	3.5208
H8	2.7858	2.1271	1.0934	3.3931	2.4697	3.5508	3.5508		1.8784	3.5157
H9	3.5355	2.1433	1.0976	2.7108	3.7744	4.1692	4.1692	1.8784		2.3073
H10	3.2026	1.9012	2.4305	0.9690	4.0417	3.5208	3.5208	3.5157	2.3073

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.030	C1	C2	O4	110.687
C2	C1	H5	111.076	C2	C1	H6	109.927
C2	C1	H7	109.927	C2	C3	H8	120.369
C2	C3	H9	121.593	C2	O4	H10	107.116
C3	C2	O4	124.283	H5	C1	H6	109.204
H5	C1	H7	109.204	H6	C1	H7	107.424
H8	C3	H9	118.038

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

using model chemistry: QCISD(T)=FULL/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: QCISD(T)=FULL/cc-pVDZ

States and conformations

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