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	hartrees
Energy at 0K	-193.081232
Energy at 298.15K	-193.087632
HF Energy	-193.081232
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3861	3678	36.95
2	A'	3286	3130	7.59
3	A'	3177	3027	10.18
4	A'	3174	3023	5.71
5	A'	3059	2914	17.60
6	A'	1764	1680	167.91
7	A'	1469	1399	5.62
8	A'	1449	1381	5.06
9	A'	1417	1349	55.26
10	A'	1372	1307	1.96
11	A'	1227	1169	152.54
12	A'	1026	977	24.94
13	A'	986	940	5.17
14	A'	881	839	3.83
15	A'	488	464	18.64
16	A'	416	397	1.73
17	A"	3136	2987	10.64
18	A"	1448	1379	8.79
19	A"	1065	1015	1.41
20	A"	812	773	68.79
21	A"	724	690	0.15
22	A"	518	493	0.59
23	A"	455	433	108.69
24	A"	148	141	1.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.850	-1.136	0.000
C2	0.000	0.096	0.000
C3	0.468	1.350	0.000
O4	-1.322	-0.227	0.000
H5	1.917	-0.884	0.000
H6	0.623	-1.748	0.887
H7	0.623	-1.748	-0.887
H8	1.541	1.538	0.000
H9	-0.202	2.213	0.000
H10	-1.836	0.589	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4968	2.5149	2.3541	1.0969	1.1009	1.1009	2.7627	3.5108	3.1921
C2	1.4968		1.3382	1.3606	2.1533	2.1390	2.1390	2.1108	2.1268	1.9009
C3	2.5149	1.3382		2.3853	2.6625	3.2259	3.2259	1.0892	1.0935	2.4263
O4	2.3541	1.3606	2.3853		3.3049	2.6234	2.6234	3.3633	2.6846	0.9647
H5	1.0969	2.1533	2.6625	3.3049		1.7910	1.7910	2.4518	3.7532	4.0319
H6	1.1009	2.1390	3.2259	2.6234	1.7910		1.7734	3.5258	4.1425	3.5066
H7	1.1009	2.1390	3.2259	2.6234	1.7910	1.7734		3.5258	4.1425	3.5066
H8	2.7627	2.1108	1.0892	3.3633	2.4518	3.5258	3.5258		1.8694	3.5076
H9	3.5108	2.1268	1.0935	2.6846	3.7532	4.1425	4.1425	1.8694		2.3032
H10	3.1921	1.9009	2.4263	0.9647	4.0319	3.5066	3.5066	3.5076	2.3032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.929	C1	C2	O4	110.855
C2	C1	H5	111.302	C2	C1	H6	109.922
C2	C1	H7	109.922	C2	C3	H8	120.476
C2	C3	H9	121.682	C2	O4	H10	108.470
C3	C2	O4	124.216	H5	C1	H6	109.150
H5	C1	H7	109.150	H6	C1	H7	107.302
H8	C3	H9	117.843

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.010
2	C	-0.070
3	C	-0.097
4	O	-0.202
5	H	0.046
6	H	0.062
7	H	0.062
8	H	0.036
9	H	0.019
10	H	0.156

	x	y	z	Total
	-0.177	0.424	0.000	0.460
CHELPG
AIM
ESP

	x	y	z
x	5.648	0.304	0.000
y	0.304	7.209	0.000
z	0.000	0.000	3.354

<r²>	80.238
(<r²>)^1/2	8.958

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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