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	hartrees
Energy at 0K	-192.107419
Energy at 298.15K	-192.113734
HF Energy	-192.107419
Nuclear repulsion energy	120.760145

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3709	3639	20.03
2	A'	3211	3151	4.95
3	A'	3116	3058	6.13
4	A'	3103	3045	4.92
5	A'	2992	2937	10.32
6	A'	1729	1697	141.76
7	A'	1432	1405	6.39
8	A'	1419	1392	25.27
9	A'	1376	1350	39.65
10	A'	1329	1304	5.37
11	A'	1172	1150	155.60
12	A'	989	971	17.57
13	A'	946	929	2.77
14	A'	880	864	1.59
15	A'	468	459	20.95
16	A'	397	389	1.42
17	A"	3062	3005	6.21
18	A"	1409	1383	11.37
19	A"	1030	1011	3.73
20	A"	747	733	78.98
21	A"	704	691	0.12
22	A"	495	486	11.84
23	A"	463	454	100.67
24	A"	179	175	1.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.852	-1.119	0.000
C2	0.000	0.091	0.000
C3	0.455	1.350	0.000
O4	-1.312	-0.243	0.000
H5	1.918	-0.854	0.000
H6	0.636	-1.741	0.886
H7	0.636	-1.741	-0.886
H8	1.527	1.551	0.000
H9	-0.224	2.211	0.000
H10	-1.834	0.583	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4804	2.5013	2.3349	1.0987	1.1036	1.1036	2.7544	3.4993	3.1798
C2	1.4804		1.3384	1.3542	2.1385	2.1320	2.1320	2.1123	2.1311	1.8985
C3	2.5013	1.3384		2.3792	2.6459	3.2205	3.2205	1.0907	1.0955	2.4135
O4	2.3349	1.3542	2.3792		3.2878	2.6119	2.6119	3.3584	2.6845	0.9769
H5	1.0987	2.1385	2.6459	3.2878		1.7933	1.7933	2.4369	3.7389	4.0177
H6	1.1036	2.1320	3.2205	2.6119	1.7933		1.7717	3.5236	4.1397	3.5046
H7	1.1036	2.1320	3.2205	2.6119	1.7933	1.7717		3.5236	4.1397	3.5046
H8	2.7544	2.1123	1.0907	3.3584	2.4369	3.5236	3.5236		1.8702	3.4970
H9	3.4993	2.1311	1.0955	2.6845	3.7389	4.1397	4.1397	1.8702		2.2896
H10	3.1798	1.8985	2.4135	0.9769	4.0177	3.5046	3.5046	3.4970	2.2896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.008	C1	C2	O4	110.840
C2	C1	H5	111.168	C2	C1	H6	110.348
C2	C1	H7	110.348	C2	C3	H8	120.473
C2	C3	H9	121.908	C2	O4	H10	107.964
C3	C2	O4	124.152	H5	C1	H6	109.041
H5	C1	H7	109.041	H6	C1	H7	106.779
H8	C3	H9	117.618

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

using model chemistry: LSDA/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	-0.476
2	C	0.327
3	C	-0.384
4	O	-0.494
5	H	0.150
6	H	0.165
7	H	0.165
8	H	0.118
9	H	0.098
10	H	0.331

	x	y	z
x	5.735	0.237	0.000
y	0.237	7.134	0.000
z	0.000	0.000	3.192

<r²>	79.634
(<r²>)^1/2	8.924

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

using model chemistry: LSDA/6-31G**

States and conformations

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