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	hartrees
Energy at 0K	-193.163655
Energy at 298.15K	-193.170068
HF Energy	-193.163655
Nuclear repulsion energy	119.944019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3799	3686	32.12
2	A'	3253	3157	8.84
3	A'	3152	3058	3.84
4	A'	3142	3049	14.34
5	A'	3035	2945	18.71
6	A'	1716	1665	159.52
7	A'	1466	1423	5.97
8	A'	1440	1397	3.21
9	A'	1393	1351	34.82
10	A'	1345	1305	13.97
11	A'	1204	1169	141.78
12	A'	1012	982	31.76
13	A'	972	943	15.30
14	A'	861	836	6.53
15	A'	478	464	17.10
16	A'	410	398	1.72
17	A"	3091	3000	12.07
18	A"	1446	1403	7.69
19	A"	1055	1024	0.01
20	A"	825	800	68.21
21	A"	716	695	0.22
22	A"	499	484	2.59
23	A"	449	436	97.20
24	A"	181	176	1.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.942	-1.068	0.000
C2	0.000	0.096	0.000
C3	0.357	1.390	0.000
O4	-1.305	-0.335	0.000
H5	1.983	-0.727	0.000
H6	0.770	-1.697	0.886
H7	0.770	-1.697	-0.886
H8	1.406	1.672	0.000
H9	-0.383	2.192	0.000
H10	-1.896	0.430	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4981	2.5269	2.3644	1.0952	1.0999	1.0999	2.7797	3.5193	3.2096
C2	1.4981		1.3417	1.3746	2.1467	2.1432	2.1432	2.1122	2.1304	1.9253
C3	2.5269	1.3417		2.3948	2.6689	3.2378	3.2378	1.0871	1.0910	2.4487
O4	2.3644	1.3746	2.3948		3.3114	2.6357	2.6357	3.3735	2.6896	0.9662
H5	1.0952	2.1467	2.6689	3.3114		1.7884	1.7884	2.4671	3.7568	4.0477
H6	1.0999	2.1432	3.2378	2.6357	1.7884		1.7718	3.5415	4.1518	3.5235
H7	1.0999	2.1432	3.2378	2.6357	1.7884	1.7718		3.5415	4.1518	3.5235
H8	2.7797	2.1122	1.0871	3.3735	2.4671	3.5415	3.5415		1.8631	3.5285
H9	3.5193	2.1304	1.0910	2.6896	3.7568	4.1518	4.1518	1.8631		2.3227
H10	3.2096	1.9253	2.4487	0.9662	4.0477	3.5235	3.5235	3.5285	2.3227

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.611	C1	C2	O4	110.710
C2	C1	H5	110.786	C2	C1	H6	110.217
C2	C1	H7	110.217	C2	C3	H8	120.480
C2	C3	H9	121.916	C2	O4	H10	109.434
C3	C2	O4	123.679	H5	C1	H6	109.119
H5	C1	H7	109.119	H6	C1	H7	107.304
H8	C3	H9	117.604

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

using model chemistry: B3LYPultrafine/aug-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	0.711
2	C	0.692
3	C	0.985
4	O	-0.536
5	H	-0.311
6	H	-0.168
7	H	-0.168
8	H	-0.594
9	H	-0.742
10	H	0.132

	x	y	z	Total
	0.008	0.531	0.000	0.531
CHELPG
AIM
ESP

	x	y	z
x	6.796	0.209	0.000
y	0.209	8.453	0.000
z	0.000	0.000	5.291

<r²>	81.300
(<r²>)^1/2	9.017

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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