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	hartrees
Energy at 0K	-192.961422
Energy at 298.15K	-192.967737
HF Energy	-192.961422
Nuclear repulsion energy	119.839861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3677	3635	20.27
2	A'	3183	3146	7.45
3	A'	3084	3049	3.38
4	A'	3082	3047	13.43
5	A'	2975	2941	16.78
6	A'	1668	1649	147.09
7	A'	1442	1426	10.92
8	A'	1405	1389	1.66
9	A'	1366	1350	33.32
10	A'	1322	1307	13.78
11	A'	1166	1153	141.14
12	A'	986	975	31.73
13	A'	947	936	12.78
14	A'	847	838	5.62
15	A'	469	464	18.26
16	A'	402	398	1.46
17	A"	3031	2996	10.41
18	A"	1424	1408	10.55
19	A"	1035	1023	0.13
20	A"	756	748	74.00
21	A"	697	689	1.04
22	A"	487	482	0.54
23	A"	444	439	106.38
24	A"	180	178	1.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.917	-1.087	0.000
C2	0.000	0.096	0.000
C3	0.392	1.381	0.000
O4	-1.316	-0.308	0.000
H5	1.966	-0.767	0.000
H6	0.735	-1.714	0.886
H7	0.735	-1.714	-0.886
H8	1.449	1.636	0.000
H9	-0.325	2.205	0.000
H10	-1.882	0.485	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4962	2.5226	2.3647	1.0962	1.1009	1.1009	2.7742	3.5182	3.2097
C2	1.4962		1.3433	1.3766	2.1467	2.1446	2.1446	2.1148	2.1343	1.9214
C3	2.5226	1.3433		2.4017	2.6630	3.2371	3.2371	1.0878	1.0924	2.4430
O4	2.3647	1.3766	2.4017		3.3135	2.6392	2.6392	3.3801	2.7015	0.9745
H5	1.0962	2.1467	2.6630	3.3135		1.7879	1.7879	2.4584	3.7527	4.0459
H6	1.1009	2.1446	3.2371	2.6392	1.7879		1.7725	3.5380	4.1552	3.5306
H7	1.1009	2.1446	3.2371	2.6392	1.7879	1.7725		3.5380	4.1552	3.5306
H8	2.7742	2.1148	1.0878	3.3801	2.4584	3.5380	3.5380		1.8632	3.5236
H9	3.5182	2.1343	1.0924	2.7015	3.7527	4.1552	4.1552	1.8632		2.3193
H10	3.2097	1.9214	2.4430	0.9745	4.0459	3.5306	3.5306	3.5236	2.3193

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.258	C1	C2	O4	110.733
C2	C1	H5	110.862	C2	C1	H6	110.402
C2	C1	H7	110.402	C2	C3	H8	120.528
C2	C3	H9	122.045	C2	O4	H10	108.411
C3	C2	O4	124.009	H5	C1	H6	108.931
H5	C1	H7	108.931	H6	C1	H7	107.221
H8	C3	H9	117.427

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

using model chemistry: PBEPBEultrafine/TZVP

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	-0.411
2	C	0.084
3	C	-0.310
4	O	-0.255
5	H	0.132
6	H	0.139
7	H	0.139
8	H	0.122
9	H	0.095
10	H	0.266

	x	y	z	Total
	-0.084	0.548	0.000	0.555
CHELPG
AIM
ESP

	x	y	z
x	6.309	0.301	0.000
y	0.301	8.066	0.000
z	0.000	0.000	4.459

<r²>	81.243
(<r²>)^1/2	9.014

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

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