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	hartrees
Energy at 0K	-193.211640
Energy at 298.15K	-193.218037
HF Energy	-193.211640
Nuclear repulsion energy	120.276933

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3767	3630	23.24
2	A'	3241	3124	10.21
3	A'	3144	3030	5.32
4	A'	3137	3023	17.26
5	A'	3035	2925	19.76
6	A'	1711	1649	149.03
7	A'	1505	1450	9.54
8	A'	1460	1407	3.17
9	A'	1421	1369	24.48
10	A'	1356	1307	20.84
11	A'	1199	1156	138.16
12	A'	1021	984	38.67
13	A'	976	941	18.61
14	A'	857	826	6.39
15	A'	470	453	19.34
16	A'	400	386	1.30
17	A"	3088	2976	15.06
18	A"	1487	1433	8.46
19	A"	1075	1036	0.00
20	A"	802	773	73.38
21	A"	725	698	1.68
22	A"	498	480	0.13
23	A"	447	431	111.73
24	A"	184	178	1.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.928	-1.075	0.000
C2	0.000	0.097	0.000
C3	0.373	1.380	0.000
O4	-1.308	-0.321	0.000
H5	1.966	-0.743	0.000
H6	0.752	-1.697	0.882
H7	0.752	-1.697	-0.882
H8	1.421	1.646	0.000
H9	-0.349	2.190	0.000
H10	-1.886	0.455	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4951	2.5167	2.3603	1.0894	1.0938	1.0938	2.7648	3.5059	3.2034
C2	1.4951		1.3360	1.3734	2.1383	2.1358	2.1358	2.1018	2.1220	1.9197
C3	2.5167	1.3360		2.3918	2.6544	3.2231	3.2231	1.0810	1.0853	2.4413
O4	2.3603	1.3734	2.3918		3.3016	2.6295	2.6295	3.3641	2.6883	0.9675
H5	1.0894	2.1383	2.6544	3.3016		1.7784	1.7784	2.4505	3.7369	4.0343
H6	1.0938	2.1358	3.2231	2.6295	1.7784		1.7640	3.5214	4.1351	3.5166
H7	1.0938	2.1358	3.2231	2.6295	1.7784	1.7640		3.5214	4.1351	3.5166
H8	2.7648	2.1018	1.0810	3.3641	2.4505	3.5214	3.5214		1.8516	3.5149
H9	3.5059	2.1220	1.0853	2.6883	3.7369	4.1351	4.1351	1.8516		2.3182
H10	3.2034	1.9197	2.4413	0.9675	4.0343	3.5166	3.5166	3.5149	2.3182

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.388	C1	C2	O4	110.666
C2	C1	H5	110.672	C2	C1	H6	110.209
C2	C1	H7	110.209	C2	C3	H8	120.461
C2	C3	H9	122.076	C2	O4	H10	108.948
C3	C2	O4	123.945	H5	C1	H6	109.094
H5	C1	H7	109.094	H6	C1	H7	107.491
H8	C3	H9	117.463

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

using model chemistry: TPSSh/TZVP

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	-0.350
2	C	0.111
3	C	-0.309
4	O	-0.296
5	H	0.118
6	H	0.122
7	H	0.122
8	H	0.118
9	H	0.092
10	H	0.272

	x	y	z	Total
	-0.034	0.601	0.000	0.602
CHELPG
AIM
ESP

	x	y	z
x	6.056	0.306	0.000
y	0.306	7.822	0.000
z	0.000	0.000	4.345

<r²>	80.659
(<r²>)^1/2	8.981

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

using model chemistry: TPSSh/TZVP

States and conformations

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