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	hartrees
Energy at 0K	-192.635394
Energy at 298.15K	-192.641785
HF Energy	-191.964913
Nuclear repulsion energy	119.386219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3836	3696	31.71
2	A'	3272	3153	9.19
3	A'	3168	3052	3.68
4	A'	3153	3038	15.62
5	A'	3048	2937	17.53
6	A'	1740	1677	125.72
7	A'	1486	1432	4.81
8	A'	1463	1409	0.46
9	A'	1412	1360	39.07
10	A'	1364	1314	7.59
11	A'	1227	1182	136.71
12	A'	1023	985	29.15
13	A'	978	942	12.12
14	A'	865	833	9.90
15	A'	474	456	17.33
16	A'	404	390	1.45
17	A"	3117	3003	12.98
18	A"	1466	1413	6.28
19	A"	1064	1025	0.17
20	A"	822	792	60.62
21	A"	721	695	0.54
22	A"	490	472	2.97
23	A"	420	405	96.16
24	A"	186	179	1.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.942	-1.078	0.000
C2	0.000	0.097	0.000
C3	0.366	1.397	0.000
O4	-1.314	-0.332	0.000
H5	1.988	-0.737	0.000
H6	0.763	-1.704	0.892
H7	0.763	-1.704	-0.892
H8	1.422	1.669	0.000
H9	-0.374	2.204	0.000
H10	-1.894	0.439	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5057	2.5409	2.3755	1.1002	1.1037	1.1037	2.7884	3.5363	3.2162
C2	1.5057		1.3502	1.3821	2.1553	2.1490	2.1490	2.1197	2.1405	1.9249
C3	2.5409	1.3502		2.4104	2.6800	3.2502	3.2502	1.0911	1.0951	2.4542
O4	2.3755	1.3821	2.4104		3.3260	2.6433	2.6433	3.3897	2.7053	0.9656
H5	1.1002	2.1553	2.6800	3.3260		1.7971	1.7971	2.4709	3.7719	4.0560
H6	1.1037	2.1490	3.2502	2.6433	1.7971		1.7833	3.5498	4.1664	3.5279
H7	1.1037	2.1490	3.2502	2.6433	1.7971	1.7833		3.5498	4.1664	3.5279
H8	2.7884	2.1197	1.0911	3.3897	2.4709	3.5498	3.5498		1.8744	3.5369
H9	3.5363	2.1405	1.0951	2.7053	3.7719	4.1664	4.1664	1.8744		2.3296
H10	3.2162	1.9249	2.4542	0.9656	4.0560	3.5279	3.5279	3.5369	2.3296

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.582	C1	C2	O4	110.617
C2	C1	H5	110.638	C2	C1	H6	109.930
C2	C1	H7	109.930	C2	C3	H8	120.140
C2	C3	H9	121.820	C2	O4	H10	108.853
C3	C2	O4	123.801	H5	C1	H6	109.256
H5	C1	H7	109.256	H6	C1	H7	107.775
H8	C3	H9	118.040

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

using model chemistry: CCSD/aug-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: CCSD/aug-cc-pVDZ

States and conformations

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