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	hartrees
Energy at 0K	-192.897532
Energy at 298.15K	-192.903821
HF Energy	-192.897532
Nuclear repulsion energy	119.491129

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3640	3619	17.64
2	A'	3194	3175	8.58
3	A'	3098	3080	9.63
4	A'	3084	3066	5.63
5	A'	2975	2958	19.38
6	A'	1684	1674	138.04
7	A'	1411	1403	6.37
8	A'	1389	1381	3.30
9	A'	1351	1343	41.41
10	A'	1317	1310	0.93
11	A'	1173	1166	138.10
12	A'	977	971	24.52
13	A'	940	935	4.61
14	A'	854	849	3.39
15	A'	460	458	17.68
16	A'	396	394	1.27
17	A"	3039	3022	11.03
18	A"	1390	1382	8.43
19	A"	1020	1014	0.94
20	A"	740	736	60.17
21	A"	696	692	0.41
22	A"	492	489	3.11
23	A"	457	454	92.62
24	A"	173	172	1.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.872	-1.126	0.000
C2	0.000	0.095	0.000
C3	0.450	1.369	0.000
O4	-1.328	-0.257	0.000
H5	1.943	-0.853	0.000
H6	0.658	-1.752	0.891
H7	0.658	-1.752	-0.891
H8	1.526	1.581	0.000
H9	-0.243	2.226	0.000
H10	-1.848	0.573	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5000	2.5303	2.3655	1.1046	1.1100	1.1100	2.7842	3.5318	3.2067
C2	1.5000		1.3513	1.3737	2.1615	2.1538	2.1538	2.1298	2.1445	1.9085
C3	2.5303	1.3513		2.4089	2.6774	3.2528	3.2528	1.0968	1.1012	2.4310
O4	2.3655	1.3737	2.4089		3.3245	2.6414	2.6414	3.3941	2.7090	0.9792
H5	1.1046	2.1615	2.6774	3.3245		1.8030	1.8030	2.4695	3.7756	4.0497
H6	1.1100	2.1538	3.2528	2.6414	1.8030		1.7819	3.5574	4.1748	3.5331
H7	1.1100	2.1538	3.2528	2.6414	1.8030	1.7819		3.5574	4.1748	3.5331
H8	2.7842	2.1298	1.0968	3.3941	2.4695	3.5574	3.5574		1.8824	3.5204
H9	3.5318	2.1445	1.1012	2.7090	3.7756	4.1748	4.1748	1.8824		2.3031
H10	3.2067	1.9085	2.4310	0.9792	4.0497	3.5331	3.5331	3.5204	2.3031

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.023	C1	C2	O4	110.725
C2	C1	H5	111.271	C2	C1	H6	110.333
C2	C1	H7	110.333	C2	C3	H8	120.554
C2	C3	H9	121.613	C2	O4	H10	107.218
C3	C2	O4	124.253	H5	C1	H6	109.007
H5	C1	H7	109.007	H6	C1	H7	106.769
H8	C3	H9	117.832

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

using model chemistry: PBEPBE/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	0.005
2	C	-0.091
3	C	-0.061
4	O	-0.162
5	H	0.038
6	H	0.052
7	H	0.052
8	H	0.020
9	H	0.003
10	H	0.145

	x	y	z	Total
	-0.274	0.362	0.000	0.454
CHELPG
AIM
ESP

	x	y	z
x	5.987	0.198	0.000
y	0.198	7.533	0.000
z	0.000	0.000	3.438

<r²>	81.255
(<r²>)^1/2	9.014

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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