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	hartrees
Energy at 0K	-193.032436
Energy at 298.15K	-193.038849
HF Energy	-193.032436
Nuclear repulsion energy	120.716047

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3798	3606	23.23
2	A'	3298	3131	9.90
3	A'	3198	3036	5.70
4	A'	3195	3033	13.97
5	A'	3084	2928	16.12
6	A'	1773	1683	145.30
7	A'	1521	1443	6.75
8	A'	1480	1405	1.30
9	A'	1443	1370	47.34
10	A'	1396	1326	6.60
11	A'	1230	1168	157.28
12	A'	1037	985	28.26
13	A'	993	943	5.76
14	A'	886	841	3.44
15	A'	479	455	19.82
16	A'	406	386	1.59
17	A"	3150	2990	13.22
18	A"	1500	1424	8.14
19	A"	1087	1032	2.14
20	A"	808	767	77.58
21	A"	735	698	2.73
22	A"	509	483	2.94
23	A"	455	431	119.75
24	A"	183	174	1.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.875	-1.112	0.000
C2	0.000	0.096	0.000
C3	0.433	1.358	0.000
O4	-1.313	-0.261	0.000
H5	1.928	-0.833	0.000
H6	0.670	-1.727	0.880
H7	0.670	-1.727	-0.880
H8	1.491	1.577	0.000
H9	-0.251	2.201	0.000
H10	-1.851	0.542	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4916	2.5086	2.3478	1.0893	1.0934	1.0934	2.7582	3.4987	3.1883
C2	1.4916		1.3336	1.3609	2.1404	2.1322	2.1322	2.1014	2.1197	1.9038
C3	2.5086	1.3336		2.3809	2.6523	3.2162	3.2162	1.0808	1.0855	2.4252
O4	2.3478	1.3609	2.3809		3.2914	2.6179	2.6179	3.3529	2.6816	0.9662
H5	1.0893	2.1404	2.6523	3.2914		1.7772	1.7772	2.4492	3.7352	4.0214
H6	1.0934	2.1322	3.2162	2.6179	1.7772		1.7605	3.5162	4.1290	3.5032
H7	1.0934	2.1322	3.2162	2.6179	1.7772	1.7605		3.5162	4.1290	3.5032
H8	2.7582	2.1014	1.0808	3.3529	2.4492	3.5162	3.5162		1.8501	3.4988
H9	3.4987	2.1197	1.0855	2.6816	3.7352	4.1290	4.1290	1.8501		2.3054
H10	3.1883	1.9038	2.4252	0.9662	4.0214	3.5032	3.5032	3.4988	2.3054

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.136	C1	C2	O4	110.704
C2	C1	H5	111.102	C2	C1	H6	110.191
C2	C1	H7	110.191	C2	C3	H8	120.643
C2	C3	H9	122.046	C2	O4	H10	108.599
C3	C2	O4	124.160	H5	C1	H6	109.014
H5	C1	H7	109.014	H6	C1	H7	107.235
H8	C3	H9	117.311

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

using model chemistry: B1B95/6-31G*

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	-0.540
2	C	0.380
3	C	-0.476
4	O	-0.624
5	H	0.176
6	H	0.187
7	H	0.187
8	H	0.157
9	H	0.138
10	H	0.416

	x	y	z	Total
	-0.106	0.600	0.000	0.610
CHELPG
AIM
ESP

	x	y	z
x	5.421	0.283	0.000
y	0.283	6.868	0.000
z	0.000	0.000	3.061

<r²>	79.768
(<r²>)^1/2	8.931

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

using model chemistry: B1B95/6-31G*

States and conformations

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