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	hartrees
Energy at 0K	-192.596035
Energy at 298.15K	-192.602432
HF Energy	-191.951948
Nuclear repulsion energy	119.620631

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3838	3682	28.31
2	A'	3284	3151	9.31
3	A'	3179	3050	10.50
4	A'	3178	3049	8.46
5	A'	3068	2943	19.21
6	A'	1757	1686	120.51
7	A'	1492	1431	3.98
8	A'	1468	1409	0.69
9	A'	1428	1370	45.63
10	A'	1385	1329	1.32
11	A'	1241	1191	141.80
12	A'	1029	987	25.44
13	A'	986	946	6.86
14	A'	875	839	6.63
15	A'	474	455	18.64
16	A'	403	387	1.09
17	A"	3141	3014	14.98
18	A"	1472	1412	6.38
19	A"	1073	1029	0.16
20	A"	799	767	59.83
21	A"	728	699	2.61
22	A"	501	480	0.39
23	A"	435	418	107.07
24	A"	180	172	1.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.861	-1.138	0.000
C2	0.000	0.097	0.000
C3	0.465	1.364	0.000
O4	-1.331	-0.240	0.000
H5	1.930	-0.876	0.000
H6	0.638	-1.753	0.891
H7	0.638	-1.753	-0.891
H8	1.540	1.558	0.000
H9	-0.214	2.225	0.000
H10	-1.837	0.584	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5053	2.5329	2.3687	1.1013	1.1050	1.1050	2.7805	3.5311	3.2012
C2	1.5053		1.3494	1.3727	2.1614	2.1495	2.1495	2.1230	2.1395	1.9010
C3	2.5329	1.3494		2.4071	2.6763	3.2458	3.2458	1.0928	1.0969	2.4302
O4	2.3687	1.3727	2.4071		3.3226	2.6377	2.6377	3.3873	2.7063	0.9674
H5	1.1013	2.1614	2.6763	3.3226		1.7984	1.7984	2.4649	3.7703	4.0407
H6	1.1050	2.1495	3.2458	2.6377	1.7984		1.7815	3.5454	4.1647	3.5187
H7	1.1050	2.1495	3.2458	2.6377	1.7984	1.7815		3.5454	4.1647	3.5187
H8	2.7805	2.1230	1.0928	3.3873	2.4649	3.5454	3.5454		1.8766	3.5148
H9	3.5311	2.1395	1.0969	2.7063	3.7703	4.1647	4.1647	1.8766		2.3082
H10	3.2012	1.9010	2.4302	0.9674	4.0407	3.5187	3.5187	3.5148	2.3082

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.980	C1	C2	O4	110.696
C2	C1	H5	111.091	C2	C1	H6	109.921
C2	C1	H7	109.921	C2	C3	H8	120.394
C2	C3	H9	121.643	C2	O4	H10	107.385
C3	C2	O4	124.324	H5	C1	H6	109.198
H5	C1	H7	109.198	H6	C1	H7	107.433
H8	C3	H9	117.963

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

using model chemistry: QCISD/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/cc-pVDZ

States and conformations

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