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	hartrees
Energy at 0K	-192.982451
Energy at 298.15K	-192.988927
HF Energy	-192.982451
Nuclear repulsion energy	119.833258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3724	3724	19.23
2	A'	3306	3306	8.48
3	A'	3202	3202	4.41
4	A'	3189	3189	10.95
5	A'	3081	3081	11.04
6	A'	1778	1778	118.12
7	A'	1536	1536	11.00
8	A'	1496	1496	2.67
9	A'	1464	1464	30.32
10	A'	1413	1413	10.23
11	A'	1214	1214	171.94
12	A'	1050	1050	27.66
13	A'	1002	1002	14.19
14	A'	885	885	10.46
15	A'	483	483	20.89
16	A'	414	414	2.37
17	A"	3150	3150	10.33
18	A"	1514	1514	10.80
19	A"	1117	1117	6.82
20	A"	901	901	96.10
21	A"	733	733	12.99
22	A"	526	526	135.34
23	A"	502	502	38.46
24	A"	151	151	1.49

Atom	x (Å)	y (Å)	z (Å)
C1	1.026	-0.984	0.000
C2	0.000	0.102	0.000
C3	0.248	1.414	0.000
O4	-1.277	-0.445	0.000
H5	2.034	-0.568	0.000
H6	0.898	-1.619	0.882
H7	0.898	-1.619	-0.882
H8	1.264	1.781	0.000
H9	-0.546	2.153	0.000
H10	-1.972	0.238	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4940	2.5210	2.3655	1.0902	1.0938	1.0938	2.7750	3.5087	3.2377
C2	1.4940		1.3350	1.3894	2.1412	2.1321	2.1321	2.1014	2.1222	1.9771
C3	2.5210	1.3350		2.4043	2.6678	3.2246	3.2246	1.0805	1.0847	2.5127
O4	2.3655	1.3894	2.4043		3.3133	2.6248	2.6248	3.3781	2.6984	0.9741
H5	1.0902	2.1412	2.6678	3.3133		1.7805	1.7805	2.4716	3.7495	4.0863
H6	1.0938	2.1321	3.2246	2.6248	1.7805		1.7630	3.5311	4.1340	3.5307
H7	1.0938	2.1321	3.2246	2.6248	1.7805	1.7630		3.5311	4.1340	3.5307
H8	2.7750	2.1014	1.0805	3.3781	2.4716	3.5311	3.5311		1.8483	3.5857
H9	3.5087	2.1222	1.0847	2.6984	3.7495	4.1340	4.1340	1.8483		2.3878
H10	3.2377	1.9771	2.5127	0.9741	4.0863	3.5307	3.5307	3.5857	2.3878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.930	C1	C2	O4	110.195
C2	C1	H5	110.942	C2	C1	H6	109.991
C2	C1	H7	109.991	C2	C3	H8	120.547
C2	C3	H9	122.236	C2	O4	H10	112.357
C3	C2	O4	123.875	H5	C1	H6	109.225
H5	C1	H7	109.225	H6	C1	H7	107.390
H8	C3	H9	117.217

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

using model chemistry: M06-2X/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	-0.465
2	C	0.307
3	C	-0.380
4	O	-0.646
5	H	0.159
6	H	0.181
7	H	0.181
8	H	0.148
9	H	0.128
10	H	0.387

	x	y	z	Total
	-0.007	0.969	0.000	0.969
CHELPG
AIM
ESP

	x	y	z
x	5.287	0.141	0.000
y	0.141	6.776	0.000
z	0.000	0.000	2.804

<r²>	80.938
(<r²>)^1/2	8.997

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

using model chemistry: M06-2X/6-31G

States and conformations

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