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	hartrees
Energy at 0K	-193.086686
Energy at 298.15K	-193.093062
HF Energy	-193.086686
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3904	3904	31.61
2	A'	3281	3281	8.06
3	A'	3176	3176	4.91
4	A'	3169	3169	13.34
5	A'	3058	3058	16.27
6	A'	1762	1762	151.87
7	A'	1494	1494	4.40
8	A'	1464	1464	2.06
9	A'	1430	1430	45.48
10	A'	1388	1388	2.03
11	A'	1223	1223	148.79
12	A'	1035	1035	29.47
13	A'	995	995	5.22
14	A'	878	878	3.08
15	A'	492	492	18.44
16	A'	416	416	1.75
17	A"	3128	3128	12.44
18	A"	1473	1473	7.27
19	A"	1075	1075	1.28
20	A"	829	829	65.05
21	A"	728	728	0.00
22	A"	521	521	1.01
23	A"	450	450	106.34
24	A"	130	130	1.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.849	-1.135	0.000
C2	0.000	0.098	0.000
C3	0.467	1.344	0.000
O4	-1.320	-0.224	0.000
H5	1.909	-0.882	0.000
H6	0.626	-1.744	0.882
H7	0.626	-1.744	-0.882
H8	1.532	1.532	0.000
H9	-0.194	2.206	0.000
H10	-1.836	0.584	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4968	2.5086	2.3518	1.0905	1.0944	1.0944	2.7531	3.4996	3.1882
C2	1.4968		1.3311	1.3584	2.1458	2.1358	2.1358	2.0984	2.1167	1.8997
C3	2.5086	1.3311		2.3775	2.6523	3.2156	3.2156	1.0813	1.0856	2.4258
O4	2.3518	1.3584	2.3775		3.2951	2.6216	2.6216	3.3489	2.6780	0.9592
H5	1.0905	2.1458	2.6523	3.2951		1.7798	1.7798	2.4427	3.7354	4.0221
H6	1.0944	2.1358	3.2156	2.6216	1.7798		1.7634	3.5112	4.1290	3.5014
H7	1.0944	2.1358	3.2156	2.6216	1.7798	1.7634		3.5112	4.1290	3.5014
H8	2.7531	2.0984	1.0813	3.3489	2.4427	3.5112	3.5112		1.8526	3.4992
H9	3.4996	2.1167	1.0856	2.6780	3.7354	4.1290	4.1290	1.8526		2.3083
H10	3.1882	1.8997	2.4258	0.9592	4.0221	3.5014	3.5014	3.4992	2.3083

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.920	C1	C2	O4	110.824
C2	C1	H5	111.098	C2	C1	H6	110.057
C2	C1	H7	110.057	C2	C3	H8	120.526
C2	C3	H9	121.961	C2	O4	H10	108.884
C3	C2	O4	124.256	H5	C1	H6	109.095
H5	C1	H7	109.095	H6	C1	H7	107.353
H8	C3	H9	117.513

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

using model chemistry: wB97X-D/6-31G(2df,p)

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	-0.486
2	C	0.427
3	C	-0.514
4	O	-0.447
5	H	0.148
6	H	0.157
7	H	0.157
8	H	0.132
9	H	0.111
10	H	0.315

	x	y	z	Total
	-0.124	0.485	0.000	0.500
CHELPG
AIM
ESP

	x	y	z
x	5.686	0.279	0.000
y	0.279	7.067	0.000
z	0.000	0.000	3.537

<r²>	79.733
(<r²>)^1/2	8.929

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

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

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