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	hartrees
Energy at 0K	-192.967829
Energy at 298.15K	-192.974140
HF Energy	-192.967829
Nuclear repulsion energy	119.930781

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3676	3635	23.34
2	A'	3175	3139	7.63
3	A'	3078	3043	3.49
4	A'	3075	3041	11.90
5	A'	2969	2936	17.42
6	A'	1664	1645	149.28
7	A'	1436	1419	9.90
8	A'	1401	1385	1.92
9	A'	1357	1341	32.65
10	A'	1315	1300	13.02
11	A'	1164	1150	134.77
12	A'	982	971	33.00
13	A'	947	936	12.27
14	A'	846	837	5.27
15	A'	465	460	17.03
16	A'	397	392	1.45
17	A"	3021	2988	9.03
18	A"	1418	1402	8.43
19	A"	1029	1017	0.01
20	A"	767	759	66.27
21	A"	698	690	0.02
22	A"	490	484	0.83
23	A"	443	438	90.99
24	A"	177	175	1.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.937	-1.070	0.000
C2	0.000	0.095	0.000
C3	0.364	1.387	0.000
O4	-1.309	-0.330	0.000
H5	1.979	-0.733	0.000
H6	0.764	-1.700	0.885
H7	0.764	-1.700	-0.885
H8	1.416	1.663	0.000
H9	-0.371	2.193	0.000
H10	-1.887	0.453	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4950	2.5225	2.3646	1.0951	1.1002	1.1002	2.7745	3.5153	3.2080
C2	1.4950		1.3421	1.3763	2.1450	2.1424	2.1424	2.1124	2.1304	1.9203
C3	2.5225	1.3421		2.3974	2.6645	3.2361	3.2361	1.0869	1.0914	2.4369
O4	2.3646	1.3763	2.3974		3.3124	2.6377	2.6377	3.3757	2.6915	0.9731
H5	1.0951	2.1450	2.6645	3.3124		1.7874	1.7874	2.4611	3.7528	4.0433
H6	1.1002	2.1424	3.2361	2.6377	1.7874		1.7699	3.5382	4.1507	3.5278
H7	1.1002	2.1424	3.2361	2.6377	1.7874	1.7699		3.5382	4.1507	3.5278
H8	2.7745	2.1124	1.0869	3.3757	2.4611	3.5382	3.5382		1.8639	3.5169
H9	3.5153	2.1304	1.0914	2.6915	3.7528	4.1507	4.1507	1.8639		2.3071
H10	3.2080	1.9203	2.4369	0.9731	4.0433	3.5278	3.5278	3.5169	2.3071

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.441	C1	C2	O4	110.814
C2	C1	H5	110.882	C2	C1	H6	110.363
C2	C1	H7	110.363	C2	C3	H8	120.472
C2	C3	H9	121.859	C2	O4	H10	108.419
C3	C2	O4	123.745	H5	C1	H6	109.018
H5	C1	H7	109.018	H6	C1	H7	107.105
H8	C3	H9	117.669

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	-0.487
2	C	0.525
3	C	-0.901
4	O	-0.413
5	H	0.237
6	H	0.202
7	H	0.202
8	H	0.167
9	H	0.347
10	H	0.121

	x	y	z	Total
	-0.039	0.466	0.000	0.467
CHELPG
AIM
ESP

	x	y	z
x	7.123	0.185	0.000
y	0.185	8.664	0.000
z	0.000	0.000	5.437

<r²>	81.214
(<r²>)^1/2	9.012

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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