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	hartrees
Energy at 0K	-193.147859
Energy at 298.15K	-193.154212
HF Energy	-193.147859
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3882	3714	35.79
2	A'	3267	3125	8.53
3	A'	3171	3033	3.65
4	A'	3162	3025	13.07
5	A'	3060	2927	15.90
6	A'	1741	1666	176.95
7	A'	1490	1425	6.70
8	A'	1461	1398	3.03
9	A'	1419	1358	46.53
10	A'	1371	1311	15.62
11	A'	1216	1163	145.11
12	A'	1026	982	35.58
13	A'	993	950	9.44
14	A'	876	838	4.67
15	A'	492	471	17.52
16	A'	416	398	1.88
17	A"	3124	2988	9.80
18	A"	1474	1410	8.58
19	A"	1072	1026	0.10
20	A"	835	799	72.19
21	A"	725	693	0.21
22	A"	516	494	1.36
23	A"	437	418	99.58
24	A"	117	112	1.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.906	-1.089	0.000
C2	0.000	0.096	0.000
C3	0.394	1.366	0.000
O4	-1.305	-0.291	0.000
H5	1.948	-0.781	0.000
H6	0.715	-1.705	0.879
H7	0.715	-1.705	-0.879
H8	1.445	1.609	0.000
H9	-0.316	2.183	0.000
H10	-1.868	0.485	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4914	2.5070	2.3502	1.0867	1.0907	1.0907	2.7512	3.4921	3.1893
C2	1.4914		1.3293	1.3612	2.1368	2.1277	2.1277	2.0921	2.1104	1.9084
C3	2.5070	1.3293		2.3734	2.6504	3.2098	3.2098	1.0783	1.0826	2.4284
O4	2.3502	1.3612	2.3734		3.2898	2.6172	2.6172	3.3426	2.6645	0.9589
H5	1.0867	2.1368	2.6504	3.2898		1.7741	1.7741	2.4432	3.7300	4.0212
H6	1.0907	2.1277	3.2098	2.6172	1.7741		1.7590	3.5056	4.1168	3.4983
H7	1.0907	2.1277	3.2098	2.6172	1.7741	1.7590		3.5056	4.1168	3.4983
H8	2.7512	2.0921	1.0783	3.3426	2.4432	3.5056	3.5056		1.8516	3.4990
H9	3.4921	2.1104	1.0826	2.6645	3.7300	4.1168	4.1168	1.8516		2.3012
H10	3.1893	1.9084	2.4284	0.9589	4.0212	3.4983	3.4983	3.4990	2.3012

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.342	C1	C2	O4	110.863
C2	C1	H5	110.981	C2	C1	H6	110.011
C2	C1	H7	110.011	C2	C3	H8	120.316
C2	C3	H9	121.753	C2	O4	H10	109.460
C3	C2	O4	123.795	H5	C1	H6	109.139
H5	C1	H7	109.139	H6	C1	H7	107.483
H8	C3	H9	117.930

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-0.645
2	C	0.644
3	C	-1.145
4	O	-0.523
5	H	0.279
6	H	0.275
7	H	0.275
8	H	0.235
9	H	0.485
10	H	0.119

	x	y	z	Total
	-0.020	0.512	0.000	0.513
CHELPG
AIM
ESP

	x	y	z
x	6.639	0.264	0.000
y	0.264	8.151	0.000
z	0.000	0.000	5.212

<r²>	79.978
(<r²>)^1/2	8.943

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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