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	hartrees
Energy at 0K	-193.077827
Energy at 298.15K	-193.084250
HF Energy	-193.077827
Nuclear repulsion energy	120.570514

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3806	3609	23.76
2	A'	3296	3126	9.29
3	A'	3197	3032	5.66
4	A'	3193	3028	13.76
5	A'	3082	2923	16.74
6	A'	1769	1677	147.47
7	A'	1524	1445	7.33
8	A'	1484	1408	1.58
9	A'	1447	1373	45.32
10	A'	1401	1328	7.32
11	A'	1235	1172	156.54
12	A'	1041	987	27.66
13	A'	997	945	6.53
14	A'	885	840	3.71
15	A'	484	459	19.14
16	A'	410	388	1.68
17	A"	3147	2984	13.26
18	A"	1504	1427	8.63
19	A"	1092	1035	2.33
20	A"	809	767	82.94
21	A"	735	697	2.22
22	A"	511	485	1.89
23	A"	454	430	121.56
24	A"	182	173	1.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.871	-1.118	0.000
C2	0.000	0.096	0.000
C3	0.440	1.357	0.000
O4	-1.316	-0.254	0.000
H5	1.926	-0.844	0.000
H6	0.662	-1.733	0.881
H7	0.662	-1.733	-0.881
H8	1.501	1.572	0.000
H9	-0.238	2.206	0.000
H10	-1.850	0.551	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4939	2.5121	2.3508	1.0906	1.0947	1.0947	2.7620	3.5035	3.1915
C2	1.4939		1.3357	1.3619	2.1438	2.1353	2.1353	2.1043	2.1228	1.9049
C3	2.5121	1.3357		2.3838	2.6563	3.2208	3.2208	1.0818	1.0865	2.4278
O4	2.3508	1.3619	2.3838		3.2955	2.6216	2.6216	3.3567	2.6858	0.9666
H5	1.0906	2.1438	2.6563	3.2955		1.7790	1.7790	2.4531	3.7402	4.0258
H6	1.0947	2.1353	3.2208	2.6216	1.7790		1.7624	3.5210	4.1349	3.5072
H7	1.0947	2.1353	3.2208	2.6216	1.7790	1.7624		3.5210	4.1349	3.5072
H8	2.7620	2.1043	1.0818	3.3567	2.4531	3.5210	3.5210		1.8512	3.5023
H9	3.5035	2.1228	1.0865	2.6858	3.7402	4.1349	4.1349	1.8512		2.3094
H10	3.1915	1.9049	2.4278	0.9666	4.0258	3.5072	3.5072	3.5023	2.3094

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.107	C1	C2	O4	110.719
C2	C1	H5	111.133	C2	C1	H6	110.202
C2	C1	H7	110.202	C2	C3	H8	120.664
C2	C3	H9	122.091	C2	O4	H10	108.595
C3	C2	O4	124.174	H5	C1	H6	108.993
H5	C1	H7	108.993	H6	C1	H7	107.221
H8	C3	H9	117.245

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

using model chemistry: mPW1PW91/6-31G*

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	-0.573
2	C	0.396
3	C	-0.507
4	O	-0.630
5	H	0.186
6	H	0.196
7	H	0.196
8	H	0.168
9	H	0.149
10	H	0.420

	x	y	z	Total
	-0.104	0.595	0.000	0.604
CHELPG
AIM
ESP

	x	y	z
x	5.409	0.305	0.000
y	0.305	6.877	0.000
z	0.000	0.000	3.064

<r²>	79.932
(<r²>)^1/2	8.940

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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