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	hartrees
Energy at 0K	-193.093072
Energy at 298.15K	-193.099411
HF Energy	-193.093072
Nuclear repulsion energy	120.097448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3718	3666	19.25
2	A'	3193	3148	12.18
3	A'	3094	3051	6.09
4	A'	3090	3047	17.42
5	A'	2984	2942	23.81
6	A'	1675	1651	142.29
7	A'	1463	1443	8.08
8	A'	1424	1404	3.91
9	A'	1383	1363	22.67
10	A'	1334	1315	11.68
11	A'	1177	1160	134.85
12	A'	999	985	32.87
13	A'	960	946	17.69
14	A'	843	832	5.18
15	A'	475	468	16.83
16	A'	407	401	1.56
17	A"	3034	2992	17.08
18	A"	1445	1424	7.05
19	A"	1049	1034	0.19
20	A"	768	757	66.13
21	A"	707	697	0.51
22	A"	493	486	0.17
23	A"	433	427	94.40
24	A"	176	173	1.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.915	-1.089	0.000
C2	0.000	0.096	0.000
C3	0.395	1.376	0.000
O4	-1.316	-0.302	0.000
H5	1.959	-0.773	0.000
H6	0.729	-1.712	0.882
H7	0.729	-1.712	-0.882
H8	1.448	1.626	0.000
H9	-0.318	2.197	0.000
H10	-1.872	0.490	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4967	2.5194	2.3657	1.0911	1.0960	1.0960	2.7669	3.5096	3.2029
C2	1.4967		1.3397	1.3749	2.1431	2.1401	2.1401	2.1067	2.1251	1.9131
C3	2.5194	1.3397		2.3960	2.6585	3.2295	3.2295	1.0827	1.0872	2.4335
O4	2.3657	1.3749	2.3960		3.3090	2.6370	2.6370	3.3699	2.6902	0.9672
H5	1.0911	2.1431	2.6585	3.3090		1.7810	1.7810	2.4531	3.7428	4.0339
H6	1.0960	2.1401	3.2295	2.6370	1.7810		1.7645	3.5270	4.1423	3.5209
H7	1.0960	2.1401	3.2295	2.6370	1.7810	1.7645		3.5270	4.1423	3.5209
H8	2.7669	2.1067	1.0827	3.3699	2.4531	3.5270	3.5270		1.8564	3.5089
H9	3.5096	2.1251	1.0872	2.6902	3.7428	4.1423	4.1423	1.8564		2.3079
H10	3.2029	1.9131	2.4335	0.9672	4.0339	3.5209	3.5209	3.5089	2.3079

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.208	C1	C2	O4	110.869
C2	C1	H5	110.845	C2	C1	H6	110.305
C2	C1	H7	110.305	C2	C3	H8	120.471
C2	C3	H9	121.894	C2	O4	H10	108.274
C3	C2	O4	123.923	H5	C1	H6	109.043
H5	C1	H7	109.043	H6	C1	H7	107.214
H8	C3	H9	117.635

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

using model chemistry: B97D3/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	-0.231
2	C	0.204
3	C	-0.363
4	O	-0.265
5	H	0.089
6	H	0.093
7	H	0.093
8	H	0.100
9	H	0.075
10	H	0.205

	x	y	z	Total
	-0.128	0.449	0.000	0.467
CHELPG
AIM
ESP

	x	y	z
x	6.397	0.169	0.000
y	0.169	8.002	0.000
z	0.000	0.000	4.315

<r²>	80.799
(<r²>)^1/2	8.989

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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