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	hartrees
Energy at 0K	-190.617445
Energy at 298.15K	-190.623496
HF Energy	-190.617445
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3829	3829	21.22
2	A'	3607	3607	0.98
3	A'	3536	3536	0.03
4	A'	3446	3446	26.39
5	A'	3348	3348	0.10
6	A'	1894	1894	64.66
7	A'	1679	1679	7.01
8	A'	1621	1621	0.19
9	A'	1574	1574	17.71
10	A'	1554	1554	0.70
11	A'	1359	1359	68.74
12	A'	1102	1102	5.22
13	A'	1059	1059	6.65
14	A'	911	911	1.14
15	A'	481	481	10.08
16	A'	406	406	2.05
17	A"	3506	3506	0.01
18	A"	1669	1669	4.17
19	A"	1164	1164	4.34
20	A"	885	885	36.25
21	A"	761	761	0.51
22	A"	530	530	51.64
23	A"	494	494	34.52
24	A"	66	66	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.877	-1.156	0.000
C2	0.000	0.102	0.000
C3	0.478	1.357	0.000
O4	-1.368	-0.232	0.000
H5	1.938	-0.878	0.000
H6	0.668	-1.769	0.890
H7	0.668	-1.769	-0.890
H8	1.550	1.549	0.000
H9	-0.184	2.225	0.000
H10	-1.828	0.677	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5338	2.5442	2.4273	1.0974	1.1006	1.1006	2.7880	3.5436	3.2675
C2	1.5338		1.3424	1.4080	2.1721	2.1769	2.1769	2.1206	2.1304	1.9162
C3	2.5442	1.3424		2.4356	2.6692	3.2551	3.2551	1.0891	1.0922	2.4045
O4	2.4273	1.4080	2.4356		3.3686	2.7013	2.7013	3.4188	2.7270	1.0189
H5	1.0974	2.1721	2.6692	3.3686		1.7889	1.7889	2.4580	3.7594	4.0747
H6	1.1006	2.1769	3.2551	2.7013	1.7889		1.7806	3.5468	4.1792	3.6059
H7	1.1006	2.1769	3.2551	2.7013	1.7889	1.7806		3.5468	4.1792	3.6059
H8	2.7880	2.1206	1.0891	3.4188	2.4580	3.5468	3.5468		1.8615	3.4892
H9	3.5436	2.1304	1.0922	2.7270	3.7594	4.1792	4.1792	1.8615		2.2578
H10	3.2675	1.9162	2.4045	1.0189	4.0747	3.6059	3.6059	3.4892	2.2578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.261	C1	C2	O4	111.123
C2	C1	H5	110.177	C2	C1	H6	110.366
C2	C1	H7	110.366	C2	C3	H8	121.063
C2	C3	H9	121.770	C2	O4	H10	103.117
C3	C2	O4	124.616	H5	C1	H6	108.949
H5	C1	H7	108.949	H6	C1	H7	107.982
H8	C3	H9	117.166

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

using model chemistry: wB97X-D/STO-3G

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	-0.230
2	C	0.090
3	C	-0.224
4	O	-0.230
5	H	0.086
6	H	0.088
7	H	0.088
8	H	0.073
9	H	0.060
10	H	0.199

	x	y	z	Total
	-0.097	0.504	0.000	0.513
CHELPG
AIM
ESP

	x	y	z
x	3.486	0.250	0.000
y	0.250	4.072	0.000
z	0.000	0.000	1.195

<r²>	81.504
(<r²>)^1/2	9.028

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

using model chemistry: wB97X-D/STO-3G

States and conformations

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