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	hartrees
Energy at 0K	-192.961427
Energy at 298.15K	-192.967745
HF Energy	-192.961427
Nuclear repulsion energy	119.839529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3678	3637	20.26
2	A'	3183	3148	7.49
3	A'	3085	3050	3.18
4	A'	3084	3049	13.59
5	A'	2976	2942	16.77
6	A'	1668	1649	147.02
7	A'	1443	1427	11.03
8	A'	1405	1389	1.64
9	A'	1366	1350	33.18
10	A'	1321	1306	14.54
11	A'	1166	1153	140.75
12	A'	987	976	31.72
13	A'	946	936	12.57
14	A'	848	838	5.58
15	A'	469	464	18.24
16	A'	403	399	1.43
17	A"	3031	2997	10.38
18	A"	1424	1408	10.53
19	A"	1035	1023	0.13
20	A"	757	748	73.81
21	A"	698	690	1.69
22	A"	487	482	0.54
23	A"	446	441	106.05
24	A"	180	178	1.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.917	-1.087	0.000
C2	0.000	0.096	0.000
C3	0.392	1.381	0.000
O4	-1.316	-0.308	0.000
H5	1.966	-0.768	0.000
H6	0.734	-1.714	0.886
H7	0.734	-1.714	-0.886
H8	1.449	1.636	0.000
H9	-0.325	2.205	0.000
H10	-1.882	0.485	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4962	2.5227	2.3646	1.0962	1.1009	1.1009	2.7742	3.5183	3.2098
C2	1.4962		1.3433	1.3765	2.1467	2.1444	2.1444	2.1148	2.1343	1.9216
C3	2.5227	1.3433		2.4018	2.6631	3.2370	3.2370	1.0878	1.0924	2.4433
O4	2.3646	1.3765	2.4018		3.3134	2.6389	2.6389	3.3802	2.7017	0.9746
H5	1.0962	2.1467	2.6631	3.3134		1.7880	1.7880	2.4584	3.7528	4.0460
H6	1.1009	2.1444	3.2370	2.6389	1.7880		1.7726	3.5379	4.1551	3.5304
H7	1.1009	2.1444	3.2370	2.6389	1.7880	1.7726		3.5379	4.1551	3.5304
H8	2.7742	2.1148	1.0878	3.3802	2.4584	3.5379	3.5379		1.8632	3.5240
H9	3.5183	2.1343	1.0924	2.7017	3.7528	4.1551	4.1551	1.8632		2.3197
H10	3.2098	1.9216	2.4433	0.9746	4.0460	3.5304	3.5304	3.5240	2.3197

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.259	C1	C2	O4	110.723
C2	C1	H5	110.862	C2	C1	H6	110.389
C2	C1	H7	110.389	C2	C3	H8	120.525
C2	C3	H9	122.048	C2	O4	H10	108.420
C3	C2	O4	124.018	H5	C1	H6	108.940
H5	C1	H7	108.940	H6	C1	H7	107.231
H8	C3	H9	117.427

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

using model chemistry: PBEPBE/TZVP

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	-0.411
2	C	0.083
3	C	-0.310
4	O	-0.255
5	H	0.132
6	H	0.139
7	H	0.139
8	H	0.122
9	H	0.095
10	H	0.266

	x	y	z	Total
	-0.085	0.548	0.000	0.555
CHELPG
AIM
ESP

	x	y	z
x	6.309	0.301	0.000
y	0.301	8.066	0.000
z	0.000	0.000	4.459

<r²>	81.243
(<r²>)^1/2	9.014

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

using model chemistry: PBEPBE/TZVP

States and conformations

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