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	hartrees
Energy at 0K	-193.055570
Energy at 298.15K	-193.061969
HF Energy	-193.055570
Nuclear repulsion energy	120.341617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3772	3609	20.90
2	A'	3276	3134	10.02
3	A'	3179	3041	6.01
4	A'	3174	3036	14.39
5	A'	3063	2931	17.84
6	A'	1753	1677	142.76
7	A'	1516	1450	7.47
8	A'	1475	1412	1.79
9	A'	1438	1376	41.05
10	A'	1391	1331	7.98
11	A'	1226	1173	154.87
12	A'	1033	989	28.12
13	A'	990	947	7.38
14	A'	878	840	3.89
15	A'	482	461	18.93
16	A'	408	390	1.68
17	A"	3125	2990	14.37
18	A"	1497	1432	8.41
19	A"	1085	1038	2.28
20	A"	799	764	81.27
21	A"	730	698	2.39
22	A"	508	486	1.89
23	A"	452	433	120.17
24	A"	181	173	1.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.877	-1.115	0.000
C2	0.000	0.096	0.000
C3	0.435	1.362	0.000
O4	-1.318	-0.261	0.000
H5	1.933	-0.837	0.000
H6	0.672	-1.733	0.882
H7	0.672	-1.733	-0.882
H8	1.496	1.581	0.000
H9	-0.248	2.209	0.000
H10	-1.855	0.545	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4956	2.5161	2.3551	1.0921	1.0964	1.0964	2.7668	3.5090	3.1968
C2	1.4956		1.3382	1.3656	2.1461	2.1396	2.1396	2.1080	2.1268	1.9084
C3	2.5161	1.3382		2.3891	2.6599	3.2271	3.2271	1.0834	1.0880	2.4313
O4	2.3551	1.3656	2.3891		3.3013	2.6280	2.6280	3.3637	2.6918	0.9689
H5	1.0921	2.1461	2.6599	3.3013		1.7809	1.7809	2.4571	3.7454	4.0318
H6	1.0964	2.1396	3.2271	2.6280	1.7809		1.7644	3.5277	4.1430	3.5152
H7	1.0964	2.1396	3.2271	2.6280	1.7809	1.7644		3.5277	4.1430	3.5152
H8	2.7668	2.1080	1.0834	3.3637	2.4571	3.5277	3.5277		1.8532	3.5075
H9	3.5090	2.1268	1.0880	2.6918	3.7454	4.1430	4.1430	1.8532		2.3130
H10	3.1968	1.9084	2.4313	0.9689	4.0318	3.5152	3.5152	3.5075	2.3130

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.125	C1	C2	O4	110.715
C2	C1	H5	111.109	C2	C1	H6	110.319
C2	C1	H7	110.319	C2	C3	H8	120.676
C2	C3	H9	122.136	C2	O4	H10	108.470
C3	C2	O4	124.161	H5	C1	H6	108.925
H5	C1	H7	108.925	H6	C1	H7	107.144
H8	C3	H9	117.187

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

using model chemistry: B3PW91/6-31G*

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	-0.566
2	C	0.397
3	C	-0.499
4	O	-0.623
5	H	0.182
6	H	0.192
7	H	0.192
8	H	0.164
9	H	0.145
10	H	0.417

	x	y	z	Total
	-0.113	0.593	0.000	0.603
CHELPG
AIM
ESP

	x	y	z
x	5.464	0.291	0.000
y	0.291	6.930	0.000
z	0.000	0.000	3.078

<r²>	80.181
(<r²>)^1/2	8.954

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

using model chemistry: B3PW91/6-31G*

States and conformations

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