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	hartrees
Energy at 0K	-193.044583
Energy at 298.15K	-193.050991
HF Energy	-193.044583
Nuclear repulsion energy	120.585959

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3888	3695	32.64
2	A'	3291	3128	7.12
3	A'	3195	3036	10.84
4	A'	3185	3027	5.03
5	A'	3080	2927	12.40
6	A'	1783	1695	145.10
7	A'	1506	1432	5.38
8	A'	1469	1396	1.79
9	A'	1434	1363	55.37
10	A'	1384	1316	4.32
11	A'	1220	1159	159.11
12	A'	1033	982	27.71
13	A'	988	939	5.45
14	A'	886	843	3.36
15	A'	486	462	20.08
16	A'	412	392	1.45
17	A"	3147	2991	11.08
18	A"	1486	1412	7.53
19	A"	1079	1026	1.96
20	A"	836	794	70.57
21	A"	741	704	4.26
22	A"	509	484	0.00
23	A"	394	375	124.65
24	A"	194	185	2.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.889	-1.105	0.000
C2	0.000	0.099	0.000
C3	0.419	1.364	0.000
O4	-1.311	-0.275	0.000
H5	1.940	-0.815	0.000
H6	0.683	-1.719	0.882
H7	0.683	-1.719	-0.882
H8	1.476	1.591	0.000
H9	-0.277	2.198	0.000
H10	-1.862	0.517	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4963	2.5137	2.3516	1.0898	1.0937	1.0937	2.7594	3.5023	3.1937
C2	1.4963		1.3334	1.3634	2.1442	2.1321	2.1321	2.0993	2.1172	1.9088
C3	2.5137	1.3334		2.3836	2.6579	3.2174	3.2174	1.0812	1.0855	2.4338
O4	2.3516	1.3634	2.3836		3.2955	2.6149	2.6149	3.3545	2.6802	0.9647
H5	1.0898	2.1442	2.6579	3.2955		1.7811	1.7811	2.4509	3.7405	4.0287
H6	1.0937	2.1321	3.2174	2.6149	1.7811		1.7632	3.5158	4.1273	3.5003
H7	1.0937	2.1321	3.2174	2.6149	1.7811	1.7632		3.5158	4.1273	3.5003
H8	2.7594	2.0993	1.0812	3.3545	2.4509	3.5158	3.5158		1.8549	3.5072
H9	3.5023	2.1172	1.0855	2.6802	3.7405	4.1273	4.1273	1.8549		2.3107
H10	3.1937	1.9088	2.4338	0.9647	4.0287	3.5003	3.5003	3.5072	2.3107

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.236	C1	C2	O4	110.548
C2	C1	H5	111.045	C2	C1	H6	109.837
C2	C1	H7	109.837	C2	C3	H8	120.420
C2	C3	H9	121.820	C2	O4	H10	108.941
C3	C2	O4	124.215	H5	C1	H6	109.310
H5	C1	H7	109.310	H6	C1	H7	107.426
H8	C3	H9	117.760

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

using model chemistry: M06-2X/6-31G**

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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Number	Element	Mulliken
1	C	-0.395
2	C	0.348
3	C	-0.370
4	O	-0.562
5	H	0.132
6	H	0.148
7	H	0.148
8	H	0.117
9	H	0.097
10	H	0.336

	x	y	z	Total
	-0.079	0.619	0.000	0.624
CHELPG
AIM
ESP

	x	y	z
x	5.456	0.267	0.000
y	0.267	6.908	0.000
z	0.000	0.000	3.134

<r²>	80.008
(<r²>)^1/2	8.945

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

using model chemistry: M06-2X/6-31G**

States and conformations

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