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	hartrees
Energy at 0K	-193.077846
Energy at 298.15K	-193.084239
HF Energy	-193.077846
Nuclear repulsion energy	120.306864

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3844	3691	31.83
2	A'	3274	3144	8.32
3	A'	3173	3047	3.86
4	A'	3170	3043	13.86
5	A'	3057	2935	17.85
6	A'	1731	1661	170.36
7	A'	1491	1431	10.05
8	A'	1453	1395	1.96
9	A'	1415	1358	48.78
10	A'	1361	1307	24.38
11	A'	1202	1154	146.73
12	A'	1021	981	33.65
13	A'	979	940	8.67
14	A'	873	839	5.33
15	A'	481	462	19.27
16	A'	410	393	1.66
17	A"	3123	2998	9.82
18	A"	1473	1414	10.13
19	A"	1066	1023	0.18
20	A"	809	776	89.41
21	A"	722	693	0.74
22	A"	504	484	1.55
23	A"	440	422	116.07
24	A"	181	173	1.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.913	-1.088	0.000
C2	0.000	0.096	0.000
C3	0.390	1.378	0.000
O4	-1.308	-0.303	0.000
H5	1.958	-0.776	0.000
H6	0.727	-1.710	0.882
H7	0.727	-1.710	-0.882
H8	1.443	1.631	0.000
H9	-0.324	2.198	0.000
H10	-1.881	0.474	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4945	2.5204	2.3556	1.0912	1.0955	1.0955	2.7703	3.5107	3.2008
C2	1.4945		1.3401	1.3674	2.1434	2.1368	2.1368	2.1071	2.1272	1.9187
C3	2.5204	1.3401		2.3888	2.6641	3.2288	3.2288	1.0830	1.0870	2.4438
O4	2.3556	1.3674	2.3888		3.3006	2.6266	2.6266	3.3626	2.6875	0.9653
H5	1.0912	2.1434	2.6641	3.3006		1.7800	1.7800	2.4617	3.7483	4.0377
H6	1.0955	2.1368	3.2288	2.6266	1.7800		1.7647	3.5291	4.1416	3.5140
H7	1.0955	2.1368	3.2288	2.6266	1.7800	1.7647		3.5291	4.1416	3.5140
H8	2.7703	2.1071	1.0830	3.3626	2.4617	3.5291	3.5291		1.8548	3.5192
H9	3.5107	2.1272	1.0870	2.6875	3.7483	4.1416	4.1416	1.8548		2.3231
H10	3.2008	1.9187	2.4438	0.9653	4.0377	3.5140	3.5140	3.5192	2.3231

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.447	C1	C2	O4	110.715
C2	C1	H5	111.022	C2	C1	H6	110.230
C2	C1	H7	110.230	C2	C3	H8	120.454
C2	C3	H9	122.084	C2	O4	H10	109.470
C3	C2	O4	123.839	H5	C1	H6	108.980
H5	C1	H7	108.980	H6	C1	H7	107.309
H8	C3	H9	117.462

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

using model chemistry: B3PW91/6-31+G**

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	-0.497
2	C	0.173
3	C	-0.375
4	O	-0.472
5	H	0.170
6	H	0.184
7	H	0.184
8	H	0.153
9	H	0.129
10	H	0.351

	x	y	z	Total
	-0.002	0.587	0.000	0.587
CHELPG
AIM
ESP

	x	y	z
x	6.006	0.434	0.000
y	0.434	7.804	0.000
z	0.000	0.000	4.623

<r²>	80.695
(<r²>)^1/2	8.983

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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