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	hartrees
Energy at 0K	-193.115341
Energy at 298.15K	-193.121772
HF Energy	-193.115341
Nuclear repulsion energy	121.130200

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3849	3689	36.31
2	A'	3271	3135	8.01
3	A'	3172	3040	2.54
4	A'	3171	3039	13.60
5	A'	3062	2935	15.83
6	A'	1739	1667	166.40
7	A'	1488	1426	9.15
8	A'	1453	1393	1.23
9	A'	1411	1353	46.52
10	A'	1364	1308	15.37
11	A'	1205	1155	143.37
12	A'	1021	979	35.21
13	A'	983	942	8.92
14	A'	878	841	4.54
15	A'	475	455	18.88
16	A'	403	386	1.47
17	A"	3121	2991	9.38
18	A"	1470	1409	8.05
19	A"	1068	1024	0.07
20	A"	824	790	68.96
21	A"	732	702	0.31
22	A"	511	490	0.89
23	A"	438	420	97.94
24	A"	187	179	1.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.913	-1.076	0.000
C2	0.000	0.095	0.000
C3	0.382	1.367	0.000
O4	-1.300	-0.303	0.000
H5	1.950	-0.758	0.000
H6	0.729	-1.695	0.877
H7	0.729	-1.695	-0.877
H8	1.428	1.621	0.000
H9	-0.335	2.176	0.000
H10	-1.868	0.470	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4849	2.5001	2.3445	1.0844	1.0890	1.0890	2.7463	3.4832	3.1819
C2	1.4849		1.3280	1.3599	2.1281	2.1225	2.1225	2.0902	2.1077	1.9050
C3	2.5001	1.3280		2.3704	2.6406	3.2039	3.2039	1.0765	1.0808	2.4216
O4	2.3445	1.3599	2.3704		3.2817	2.6126	2.6126	3.3387	2.6604	0.9594
H5	1.0844	2.1281	2.6406	3.2817		1.7711	1.7711	2.4360	3.7184	4.0101
H6	1.0890	2.1225	3.2039	2.6126	1.7711		1.7540	3.5009	4.1091	3.4932
H7	1.0890	2.1225	3.2039	2.6126	1.7711	1.7540		3.5009	4.1091	3.4932
H8	2.7463	2.0902	1.0765	3.3387	2.4360	3.5009	3.5009		1.8478	3.4907
H9	3.4832	2.1077	1.0808	2.6604	3.7184	4.1091	4.1091	1.8478		2.2930
H10	3.1819	1.9050	2.4216	0.9594	4.0101	3.4932	3.4932	3.4907	2.2930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.347	C1	C2	O4	110.918
C2	C1	H5	110.878	C2	C1	H6	110.147
C2	C1	H7	110.147	C2	C3	H8	120.391
C2	C3	H9	121.749	C2	O4	H10	109.231
C3	C2	O4	123.735	H5	C1	H6	109.152
H5	C1	H7	109.152	H6	C1	H7	107.284
H8	C3	H9	117.859

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

using model chemistry: B1B95/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	-0.832
2	C	0.661
3	C	-1.209
4	O	-0.500
5	H	0.308
6	H	0.317
7	H	0.317
8	H	0.290
9	H	0.505
10	H	0.144

	x	y	z	Total
	-0.009	0.515	0.000	0.516
CHELPG
AIM
ESP

	x	y	z
x	6.652	0.217	0.000
y	0.217	8.167	0.000
z	0.000	0.000	5.143

<r²>	79.728
(<r²>)^1/2	8.929

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

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

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