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	hartrees
Energy at 0K	-192.907601
Energy at 298.15K	-192.914013
HF Energy	-192.721117
Nuclear repulsion energy	120.185733

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3751	3560	21.42
2	A'	3298	3130	10.05
3	A'	3200	3037	5.43
4	A'	3191	3029	15.16
5	A'	3088	2931	16.29
6	A'	1753	1664	124.08
7	A'	1542	1464	7.17
8	A'	1495	1419	1.70
9	A'	1458	1384	31.17
10	A'	1400	1329	10.81
11	A'	1235	1172	149.33
12	A'	1047	993	29.57
13	A'	999	948	11.05
14	A'	877	832	5.46
15	A'	483	459	19.03
16	A'	410	389	1.50
17	A"	3150	2990	15.09
18	A"	1523	1445	7.13
19	A"	1103	1047	1.20
20	A"	795	755	73.67
21	A"	736	698	3.66
22	A"	504	478	3.12
23	A"	450	427	119.76
24	A"	183	174	1.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.916	-1.087	0.000
C2	0.000	0.098	0.000
C3	0.389	1.379	0.000
O4	-1.311	-0.308	0.000
H5	1.960	-0.773	0.000
H6	0.730	-1.708	0.881
H7	0.730	-1.708	-0.881
H8	1.439	1.636	0.000
H9	-0.324	2.197	0.000
H10	-1.876	0.482	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4971	2.5211	2.3590	1.0904	1.0940	1.0940	2.7726	3.5103	3.2020
C2	1.4971		1.3389	1.3722	2.1441	2.1378	2.1378	2.1066	2.1245	1.9148
C3	2.5211	1.3389		2.3946	2.6634	3.2281	3.2281	1.0812	1.0857	2.4361
O4	2.3590	1.3722	2.3946		3.3036	2.6276	2.6276	3.3677	2.6923	0.9707
H5	1.0904	2.1441	2.6634	3.3036		1.7787	1.7787	2.4638	3.7462	4.0354
H6	1.0940	2.1378	3.2281	2.6276	1.7787		1.7627	3.5299	4.1399	3.5162
H7	1.0940	2.1378	3.2281	2.6276	1.7787	1.7627		3.5299	4.1399	3.5162
H8	2.7726	2.1066	1.0812	3.3677	2.4638	3.5299	3.5299		1.8505	3.5102
H9	3.5103	2.1245	1.0857	2.6923	3.7462	4.1399	4.1399	1.8505		2.3131
H10	3.2020	1.9148	2.4361	0.9707	4.0354	3.5162	3.5162	3.5102	2.3131

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.399	C1	C2	O4	110.528
C2	C1	H5	110.942	C2	C1	H6	110.215
C2	C1	H7	110.215	C2	C3	H8	120.656
C2	C3	H9	122.037	C2	O4	H10	108.403
C3	C2	O4	124.074	H5	C1	H6	109.022
H5	C1	H7	109.022	H6	C1	H7	107.339
H8	C3	H9	117.307

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

using model chemistry: B2PLYP/6-31G*

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	-0.510
2	C	0.394
3	C	-0.460
4	O	-0.633
5	H	0.165
6	H	0.175
7	H	0.175
8	H	0.149
9	H	0.130
10	H	0.415

	x	y	z	Total
	-0.074	0.663	0.000	0.667
CHELPG
AIM
ESP

	x	y	z
x	5.398	0.257	0.000
y	0.257	6.814	0.000
z	0.000	0.000	3.031

<r²>	80.528
(<r²>)^1/2	8.974

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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