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	hartrees
Energy at 0K	-193.214507
Energy at 298.15K	-193.220949
HF Energy	-193.214507
Nuclear repulsion energy	120.560692

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3798	3671	29.35
2	A'	3239	3131	8.95
3	A'	3143	3039	4.78
4	A'	3131	3027	14.52
5	A'	3032	2931	18.55
6	A'	1717	1660	153.53
7	A'	1493	1443	7.93
8	A'	1455	1407	3.94
9	A'	1416	1369	26.59
10	A'	1363	1317	13.65
11	A'	1205	1164	144.24
12	A'	1023	989	32.80
13	A'	983	951	17.73
14	A'	862	833	4.93
15	A'	483	467	17.75
16	A'	412	398	1.56
17	A"	3079	2976	13.77
18	A"	1474	1425	7.58
19	A"	1075	1039	0.44
20	A"	817	790	70.08
21	A"	727	703	0.91
22	A"	509	492	0.24
23	A"	443	428	100.73
24	A"	187	181	1.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.924	-1.076	0.000
C2	0.000	0.097	0.000
C3	0.376	1.375	0.000
O4	-1.306	-0.314	0.000
H5	1.963	-0.755	0.000
H6	0.744	-1.699	0.879
H7	0.744	-1.699	-0.879
H8	1.421	1.640	0.000
H9	-0.346	2.183	0.000
H10	-1.881	0.459	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4938	2.5121	2.3567	1.0870	1.0918	1.0918	2.7616	3.4975	3.1980
C2	1.4938		1.3321	1.3688	2.1401	2.1332	2.1332	2.0977	2.1138	1.9155
C3	2.5121	1.3321		2.3832	2.6568	3.2181	3.2181	1.0783	1.0827	2.4356
O4	2.3567	1.3688	2.3832		3.2982	2.6250	2.6250	3.3545	2.6746	0.9635
H5	1.0870	2.1401	2.6568	3.2982		1.7741	1.7741	2.4564	3.7365	4.0312
H6	1.0918	2.1332	3.2181	2.6250	1.7741		1.7574	3.5185	4.1259	3.5098
H7	1.0918	2.1332	3.2181	2.6250	1.7741	1.7574		3.5185	4.1259	3.5098
H8	2.7616	2.0977	1.0783	3.3545	2.4564	3.5185	3.5185		1.8479	3.5069
H9	3.4975	2.1138	1.0827	2.6746	3.7365	4.1259	4.1259	1.8479		2.3082
H10	3.1980	1.9155	2.4356	0.9635	4.0312	3.5098	3.5098	3.5069	2.3082

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.390	C1	C2	O4	110.753
C2	C1	H5	111.060	C2	C1	H6	110.220
C2	C1	H7	110.220	C2	C3	H8	120.621
C2	C3	H9	121.838	C2	O4	H10	109.194
C3	C2	O4	123.857	H5	C1	H6	109.031
H5	C1	H7	109.031	H6	C1	H7	107.184
H8	C3	H9	117.541

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

using model chemistry: B3LYPultrafine/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	-0.266
2	C	0.227
3	C	-0.386
4	O	-0.283
5	H	0.098
6	H	0.105
7	H	0.105
8	H	0.109
9	H	0.086
10	H	0.206

	x	y	z	Total
	-0.094	0.498	0.000	0.507
CHELPG
AIM
ESP

	x	y	z
x	6.187	0.168	0.000
y	0.168	7.806	0.000
z	0.000	0.000	4.233

<r²>	80.415
(<r²>)^1/2	8.967

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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