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	hartrees
Energy at 0K	-192.964251
Energy at 298.15K	-192.970668
HF Energy	-192.755497
Nuclear repulsion energy	119.855455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3808	3808	34.05
2	A'	3280	3280	8.23
3	A'	3175	3175	3.26
4	A'	3168	3168	14.00
5	A'	3058	3058	17.30
6	A'	1718	1718	145.84
7	A'	1479	1479	6.83
8	A'	1451	1451	1.57
9	A'	1402	1402	36.97
10	A'	1352	1352	13.75
11	A'	1211	1211	137.51
12	A'	1018	1018	31.98
13	A'	975	975	13.59
14	A'	864	864	8.17
15	A'	476	476	17.33
16	A'	409	409	1.55
17	A"	3124	3124	11.18
18	A"	1460	1460	7.51
19	A"	1062	1062	0.02
20	A"	820	820	67.24
21	A"	721	721	0.37
22	A"	496	496	2.94
23	A"	447	447	96.00
24	A"	184	184	1.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.947	-1.065	0.000
C2	0.000	0.096	0.000
C3	0.351	1.394	0.000
O4	-1.305	-0.343	0.000
H5	1.986	-0.717	0.000
H6	0.776	-1.692	0.886
H7	0.776	-1.692	-0.886
H8	1.400	1.678	0.000
H9	-0.393	2.191	0.000
H10	-1.896	0.422	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4979	2.5301	2.3651	1.0951	1.0992	1.0992	2.7794	3.5211	3.2080
C2	1.4979		1.3452	1.3767	2.1453	2.1407	2.1407	2.1126	2.1322	1.9235
C3	2.5301	1.3452		2.4001	2.6696	3.2386	3.2386	1.0867	1.0907	2.4484
O4	2.3651	1.3767	2.4001		3.3117	2.6335	2.6335	3.3765	2.6931	0.9661
H5	1.0951	2.1453	2.6696	3.3117		1.7887	1.7887	2.4646	3.7570	4.0447
H6	1.0992	2.1407	3.2386	2.6335	1.7887		1.7730	3.5393	4.1509	3.5199
H7	1.0992	2.1407	3.2386	2.6335	1.7887	1.7730		3.5393	4.1509	3.5199
H8	2.7794	2.1126	1.0867	3.3765	2.4646	3.5393	3.5393		1.8658	3.5272
H9	3.5211	2.1322	1.0907	2.6931	3.7570	4.1509	4.1509	1.8658		2.3214
H10	3.2080	1.9235	2.4484	0.9661	4.0447	3.5199	3.5199	3.5272	2.3214

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.641	C1	C2	O4	110.650
C2	C1	H5	110.692	C2	C1	H6	110.079
C2	C1	H7	110.079	C2	C3	H8	120.242
C2	C3	H9	121.818	C2	O4	H10	109.120
C3	C2	O4	123.709	H5	C1	H6	109.207
H5	C1	H7	109.207	H6	C1	H7	107.511
H8	C3	H9	117.940

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

using model chemistry: B2PLYP/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	0.570
2	C	0.578
3	C	0.850
4	O	-0.589
5	H	-0.232
6	H	-0.097
7	H	-0.097
8	H	-0.489
9	H	-0.628
10	H	0.134

	x	y	z	Total
	0.028	0.565	0.000	0.566
CHELPG
AIM
ESP

	x	y	z
x	6.743	0.226	0.000
y	0.226	8.344	0.000
z	0.000	0.000	5.270

<r²>	81.455
(<r²>)^1/2	9.025

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

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

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