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	hartrees
Energy at 0K	-193.046434
Energy at 298.15K	-193.052881
HF Energy	-192.803658
Nuclear repulsion energy	120.636062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3814	3660	33.19
2	A'	3270	3138	7.76
3	A'	3170	3041	3.81
4	A'	3162	3034	13.60
5	A'	3060	2935	16.45
6	A'	1722	1652	142.27
7	A'	1505	1444	8.44
8	A'	1466	1407	1.93
9	A'	1424	1367	31.38
10	A'	1373	1317	13.60
11	A'	1211	1162	140.34
12	A'	1030	988	33.58
13	A'	988	948	13.72
14	A'	868	833	5.61
15	A'	482	462	18.20
16	A'	411	394	1.38
17	A"	3117	2990	12.13
18	A"	1487	1427	7.54
19	A"	1082	1038	0.23
20	A"	816	783	70.29
21	A"	733	704	1.11
22	A"	509	488	0.32
23	A"	438	420	100.02
24	A"	189	181	1.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.919	-1.079	0.000
C2	0.000	0.096	0.000
C3	0.382	1.374	0.000
O4	-1.307	-0.309	0.000
H5	1.956	-0.760	0.000
H6	0.735	-1.698	0.878
H7	0.735	-1.698	-0.878
H8	1.428	1.630	0.000
H9	-0.336	2.182	0.000
H10	-1.872	0.470	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4920	2.5115	2.3548	1.0856	1.0898	1.0898	2.7564	3.4947	3.1920
C2	1.4920		1.3339	1.3682	2.1358	2.1287	2.1287	2.0955	2.1130	1.9091
C3	2.5115	1.3339		2.3847	2.6523	3.2147	3.2147	1.0768	1.0812	2.4291
O4	2.3548	1.3682	2.3847		3.2941	2.6208	2.6208	3.3526	2.6742	0.9628
H5	1.0856	2.1358	2.6523	3.2941		1.7725	1.7725	2.4476	3.7303	4.0214
H6	1.0898	2.1287	3.2147	2.6208	1.7725		1.7563	3.5106	4.1202	3.5027
H7	1.0898	2.1287	3.2147	2.6208	1.7725	1.7563		3.5106	4.1202	3.5027
H8	2.7564	2.0955	1.0768	3.3526	2.4476	3.5106	3.5106		1.8489	3.4984
H9	3.4947	2.1130	1.0812	2.6742	3.7303	4.1202	4.1202	1.8489		2.3006
H10	3.1920	1.9091	2.4291	0.9628	4.0214	3.5027	3.5027	3.4984	2.3006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.339	C1	C2	O4	110.760
C2	C1	H5	110.926	C2	C1	H6	110.097
C2	C1	H7	110.097	C2	C3	H8	120.370
C2	C3	H9	121.718	C2	O4	H10	108.724
C3	C2	O4	123.902	H5	C1	H6	109.134
H5	C1	H7	109.134	H6	C1	H7	107.372
H8	C3	H9	117.912

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

using model chemistry: B2PLYP/cc-pVTZ

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	-0.298
2	C	0.224
3	C	-0.419
4	O	-0.285
5	H	0.108
6	H	0.115
7	H	0.115
8	H	0.124
9	H	0.102
10	H	0.213

	x	y	z	Total
	-0.072	0.527	0.000	0.531
CHELPG
AIM
ESP

	x	y	z
x	6.117	0.197	0.000
y	0.197	7.679	0.000
z	0.000	0.000	4.199

<r²>	80.337
(<r²>)^1/2	8.963

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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