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	hartrees
Energy at 0K	-192.838367
Energy at 298.15K	-192.844812
HF Energy	-192.009748
Nuclear repulsion energy	120.907546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3846	3626	43.48
2	A'	3313	3123	4.19
3	A'	3208	3024	7.45
4	A'	3201	3017	3.80
5	A'	3092	2914	11.57
6	A'	1732	1632	130.96
7	A'	1511	1424	11.03
8	A'	1465	1381	1.29
9	A'	1424	1342	40.94
10	A'	1371	1292	19.59
11	A'	1206	1137	136.98
12	A'	1032	973	34.16
13	A'	986	929	9.00
14	A'	880	829	7.11
15	A'	480	453	18.31
16	A'	410	387	1.45
17	A"	3169	2987	6.01
18	A"	1496	1410	8.38
19	A"	1076	1014	0.00
20	A"	816	769	65.78
21	A"	738	696	0.17
22	A"	503	475	1.52
23	A"	437	412	100.02
24	A"	193	182	1.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.916	-1.075	0.000
C2	0.000	0.095	0.000
C3	0.380	1.374	0.000
O4	-1.301	-0.312	0.000
H5	1.952	-0.754	0.000
H6	0.733	-1.691	0.878
H7	0.733	-1.691	-0.878
H8	1.427	1.624	0.000
H9	-0.340	2.180	0.000
H10	-1.871	0.464	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4857	2.5069	2.3452	1.0844	1.0881	1.0881	2.7471	3.4885	3.1835
C2	1.4857		1.3345	1.3634	2.1288	2.1209	2.1209	2.0916	2.1125	1.9070
C3	2.5069	1.3345		2.3808	2.6461	3.2081	3.2081	1.0761	1.0803	2.4280
O4	2.3452	1.3634	2.3808		3.2835	2.6103	2.6103	3.3451	2.6707	0.9620
H5	1.0844	2.1288	2.6461	3.2835		1.7703	1.7703	2.4362	3.7230	4.0124
H6	1.0881	2.1209	3.2081	2.6103	1.7703		1.7553	3.4994	4.1119	3.4923
H7	1.0881	2.1209	3.2081	2.6103	1.7703	1.7553		3.4994	4.1119	3.4923
H8	2.7471	2.0916	1.0761	3.3451	2.4362	3.4994	3.4994		1.8513	3.4958
H9	3.4885	2.1125	1.0803	2.6707	3.7230	4.1119	4.1119	1.8513		2.3001
H10	3.1835	1.9070	2.4280	0.9620	4.0124	3.4923	3.4923	3.4958	2.3001

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.386	C1	C2	O4	110.729
C2	C1	H5	110.882	C2	C1	H6	110.026
C2	C1	H7	110.026	C2	C3	H8	119.999
C2	C3	H9	121.698	C2	O4	H10	108.961
C3	C2	O4	123.884	H5	C1	H6	109.152
H5	C1	H7	109.152	H6	C1	H7	107.531
H8	C3	H9	118.303

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

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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: MP2=FULL/6-311+G(3df,2p)

States and conformations

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