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	hartrees
Energy at 0K	-193.133594
Energy at 298.15K	-193.140007
HF Energy	-193.133594
Nuclear repulsion energy	120.798340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3847	3683	34.52
2	A'	3248	3110	7.23
3	A'	3149	3015	3.01
4	A'	3147	3013	12.79
5	A'	3040	2910	15.87
6	A'	1721	1647	166.26
7	A'	1484	1420	10.35
8	A'	1448	1386	1.65
9	A'	1407	1347	40.22
10	A'	1359	1301	17.30
11	A'	1201	1150	143.17
12	A'	1017	974	34.04
13	A'	980	938	10.30
14	A'	870	833	4.50
15	A'	480	460	18.01
16	A'	409	392	1.70
17	A"	3096	2964	9.22
18	A"	1466	1403	8.55
19	A"	1063	1018	0.09
20	A"	815	780	70.70
21	A"	727	696	0.20
22	A"	508	486	1.55
23	A"	436	418	98.51
24	A"	182	174	1.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.901	-1.091	0.000
C2	0.000	0.095	0.000
C3	0.401	1.366	0.000
O4	-1.307	-0.287	0.000
H5	1.946	-0.787	0.000
H6	0.711	-1.711	0.879
H7	0.711	-1.711	-0.879
H8	1.452	1.609	0.000
H9	-0.305	2.189	0.000
H10	-1.868	0.494	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4896	2.5071	2.3502	1.0875	1.0923	1.0923	2.7554	3.4944	3.1902
C2	1.4896		1.3322	1.3620	2.1364	2.1303	2.1303	2.0978	2.1157	1.9096
C3	2.5071	1.3322		2.3767	2.6501	3.2143	3.2143	1.0795	1.0839	2.4299
O4	2.3502	1.3620	2.3767		3.2910	2.6212	2.6212	3.3482	2.6714	0.9613
H5	1.0875	2.1364	2.6501	3.2910		1.7748	1.7748	2.4465	3.7311	4.0226
H6	1.0923	2.1303	3.2143	2.6212	1.7748		1.7585	3.5129	4.1241	3.5041
H7	1.0923	2.1303	3.2143	2.6212	1.7748	1.7585		3.5129	4.1241	3.5041
H8	2.7554	2.0978	1.0795	3.3482	2.4465	3.5129	3.5129		1.8503	3.5022
H9	3.4944	2.1157	1.0839	2.6714	3.7311	4.1241	4.1241	1.8503		2.3056
H10	3.1902	1.9096	2.4299	0.9613	4.0226	3.5041	3.5041	3.5022	2.3056

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.272	C1	C2	O4	110.923
C2	C1	H5	111.024	C2	C1	H6	110.244
C2	C1	H7	110.244	C2	C3	H8	120.517
C2	C3	H9	121.913	C2	O4	H10	109.348
C3	C2	O4	123.805	H5	C1	H6	109.014
H5	C1	H7	109.014	H6	C1	H7	107.209
H8	C3	H9	117.570

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

using model chemistry: B3PW91/6-311+G(3df,2p)

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	-0.242
2	C	0.551
3	C	-0.536
4	O	-0.652
5	H	0.128
6	H	0.138
7	H	0.138
8	H	0.125
9	H	0.111
10	H	0.239

	x	y	z	Total
	-0.021	0.506	0.000	0.507
CHELPG
AIM
ESP

	x	y	z
x	6.567	0.261	0.000
y	0.261	8.099	0.000
z	0.000	0.000	5.090

<r²>	80.101
(<r²>)^1/2	8.950

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

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

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