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	hartrees
Energy at 0K	-193.096714
Energy at 298.15K	-193.103042
HF Energy	-193.096714
Nuclear repulsion energy	120.057912

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3716	3659	22.31
2	A'	3192	3143	11.11
3	A'	3095	3047	5.55
4	A'	3089	3041	16.01
5	A'	2983	2938	23.44
6	A'	1670	1644	147.90
7	A'	1461	1439	8.71
8	A'	1423	1401	4.23
9	A'	1380	1359	21.90
10	A'	1325	1304	16.74
11	A'	1174	1156	131.87
12	A'	997	982	34.21
13	A'	958	944	21.71
14	A'	842	829	6.44
15	A'	474	466	16.38
16	A'	406	400	1.63
17	A"	3034	2988	14.05
18	A"	1444	1422	7.25
19	A"	1047	1031	0.01
20	A"	774	762	66.02
21	A"	706	695	0.10
22	A"	492	484	1.50
23	A"	429	422	90.87
24	A"	173	171	1.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.937	-1.071	0.000
C2	0.000	0.096	0.000
C3	0.366	1.384	0.000
O4	-1.310	-0.327	0.000
H5	1.974	-0.735	0.000
H6	0.764	-1.698	0.882
H7	0.764	-1.698	-0.882
H8	1.414	1.657	0.000
H9	-0.365	2.189	0.000
H10	-1.887	0.449	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4963	2.5210	2.3667	1.0910	1.0960	1.0960	2.7695	3.5106	3.2067
C2	1.4963		1.3397	1.3767	2.1419	2.1398	2.1398	2.1063	2.1252	1.9195
C3	2.5210	1.3397		2.3956	2.6603	3.2306	3.2306	1.0827	1.0871	2.4389
O4	2.3667	1.3767	2.3956		3.3097	2.6380	2.6380	3.3700	2.6882	0.9672
H5	1.0910	2.1419	2.6603	3.3097		1.7810	1.7810	2.4563	3.7444	4.0385
H6	1.0960	2.1398	3.2306	2.6380	1.7810		1.7648	3.5292	4.1427	3.5234
H7	1.0960	2.1398	3.2306	2.6380	1.7810	1.7648		3.5292	4.1427	3.5234
H8	2.7695	2.1063	1.0827	3.3700	2.4563	3.5292	3.5292		1.8566	3.5144
H9	3.5106	2.1252	1.0871	2.6882	3.7444	4.1427	4.1427	1.8566		2.3116
H10	3.2067	1.9195	2.4389	0.9672	4.0385	3.5234	3.5234	3.5144	2.3116

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.390	C1	C2	O4	110.866
C2	C1	H5	110.786	C2	C1	H6	110.319
C2	C1	H7	110.319	C2	C3	H8	120.430
C2	C3	H9	121.910	C2	O4	H10	108.697
C3	C2	O4	123.744	H5	C1	H6	109.044
H5	C1	H7	109.044	H6	C1	H7	107.246
H8	C3	H9	117.660

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

using model chemistry: B97D3/aug-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	-0.288
2	C	0.618
3	C	-0.835
4	O	-0.466
5	H	0.172
6	H	0.150
7	H	0.150
8	H	0.080
9	H	0.305
10	H	0.114

	x	y	z	Total
	-0.032	0.480	0.000	0.481
CHELPG
AIM
ESP

	x	y	z
x	7.026	0.196	0.000
y	0.196	8.576	0.000
z	0.000	0.000	5.412

<r²>	81.031
(<r²>)^1/2	9.002

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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