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	hartrees
Energy at 0K	-191.990543
Energy at 298.15K	-191.997225
HF Energy	-191.990543
Nuclear repulsion energy	121.417135

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4172	3790	59.43
2	A'	3384	3074	13.85
3	A'	3286	2985	5.99
4	A'	3271	2972	24.91
5	A'	3176	2885	23.71
6	A'	1863	1692	208.47
7	A'	1609	1461	6.19
8	A'	1577	1432	1.18
9	A'	1537	1396	51.18
10	A'	1470	1335	19.66
11	A'	1320	1199	166.52
12	A'	1114	1012	37.19
13	A'	1063	966	16.59
14	A'	916	832	5.89
15	A'	520	472	21.23
16	A'	438	398	1.89
17	A"	3230	2935	25.02
18	A"	1590	1445	7.41
19	A"	1167	1060	0.76
20	A"	936	850	89.43
21	A"	796	723	3.14
22	A"	556	505	0.10
23	A"	440	399	129.98
24	A"	204	186	1.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.873	-1.115	0.000
C2	0.000	0.100	0.000
C3	0.431	1.349	0.000
O4	-1.306	-0.248	0.000
H5	1.921	-0.845	0.000
H6	0.659	-1.719	0.876
H7	0.659	-1.719	-0.876
H8	1.482	1.564	0.000
H9	-0.249	2.184	0.000
H10	-1.850	0.520	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4960	2.5032	2.3449	1.0817	1.0856	1.0856	2.7478	3.4848	3.1760
C2	1.4960		1.3213	1.3514	2.1405	2.1240	2.1240	2.0834	2.0991	1.8969
C3	2.5032	1.3213		2.3596	2.6519	3.1990	3.1990	1.0725	1.0772	2.4269
O4	2.3449	1.3514	2.3596		3.2811	2.6062	2.6062	3.3251	2.6521	0.9413
H5	1.0817	2.1405	2.6519	3.2811		1.7672	1.7672	2.4494	3.7261	4.0099
H6	1.0856	2.1240	3.1990	2.6062	1.7672		1.7523	3.4969	4.1024	3.4752
H7	1.0856	2.1240	3.1990	2.6062	1.7672	1.7523		3.4969	4.1024	3.4752
H8	2.7478	2.0834	1.0725	3.3251	2.4494	3.4969	3.4969		1.8382	3.4914
H9	3.4848	2.0991	1.0772	2.6521	3.7261	4.1024	4.1024	1.8382		2.3092
H10	3.1760	1.8969	2.4269	0.9413	4.0099	3.4752	3.4752	3.4914	2.3092

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.255	C1	C2	O4	110.773
C2	C1	H5	111.257	C2	C1	H6	109.696
C2	C1	H7	109.696	C2	C3	H8	120.645
C2	C3	H9	121.805	C2	O4	H10	110.374
C3	C2	O4	123.972	H5	C1	H6	109.249
H5	C1	H7	109.249	H6	C1	H7	107.616
H8	C3	H9	117.550

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

using model chemistry: HF/6-311G**

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	-0.179
2	C	0.146
3	C	-0.298
4	O	-0.442
5	H	0.099
6	H	0.110
7	H	0.110
8	H	0.103
9	H	0.092
10	H	0.257

	x	y	z	Total
	0.015	0.575	0.000	0.575
CHELPG
AIM
ESP

	x	y	z
x	5.259	0.369	0.000
y	0.369	7.090	0.000
z	0.000	0.000	3.568

<r²>	79.570
(<r²>)^1/2	8.920

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

using model chemistry: HF/6-311G**

States and conformations

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