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	hartrees
Energy at 0K	-193.046724
Energy at 298.15K	-193.053048
HF Energy	-193.046724
Nuclear repulsion energy	119.503048

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3716	3716	21.15
2	A'	3205	3205	13.30
3	A'	3100	3100	5.84
4	A'	3099	3099	17.90
5	A'	2983	2983	25.46
6	A'	1675	1675	147.54
7	A'	1440	1440	5.91
8	A'	1412	1412	3.62
9	A'	1363	1363	28.50
10	A'	1317	1317	11.89
11	A'	1179	1179	133.98
12	A'	990	990	32.11
13	A'	951	951	16.47
14	A'	843	843	7.25
15	A'	470	470	16.06
16	A'	406	406	1.64
17	A"	3045	3045	15.93
18	A"	1419	1419	7.13
19	A"	1031	1031	0.05
20	A"	780	780	65.67
21	A"	699	699	0.20
22	A"	483	483	1.72
23	A"	452	452	90.92
24	A"	169	169	1.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.945	-1.071	0.000
C2	0.000	0.095	0.000
C3	0.359	1.395	0.000
O4	-1.312	-0.338	0.000
H5	1.987	-0.724	0.000
H6	0.774	-1.702	0.889
H7	0.774	-1.702	-0.889
H8	1.413	1.677	0.000
H9	-0.382	2.201	0.000
H10	-1.894	0.438	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5007	2.5348	2.3724	1.0984	1.1033	1.1033	2.7871	3.5308	3.2145
C2	1.5007		1.3488	1.3814	2.1495	2.1489	2.1489	2.1206	2.1403	1.9245
C3	2.5348	1.3488		2.4076	2.6728	3.2487	3.2487	1.0908	1.0947	2.4479
O4	2.3724	1.3814	2.4076		3.3213	2.6453	2.6453	3.3886	2.7041	0.9699
H5	1.0984	2.1495	2.6728	3.3213		1.7938	1.7938	2.4687	3.7645	4.0511
H6	1.1033	2.1489	3.2487	2.6453	1.7938		1.7776	3.5514	4.1664	3.5330
H7	1.1033	2.1489	3.2487	2.6453	1.7938	1.7776		3.5514	4.1664	3.5330
H8	2.7871	2.1206	1.0908	3.3886	2.4687	3.5514	3.5514		1.8700	3.5312
H9	3.5308	2.1403	1.0947	2.7041	3.7645	4.1664	4.1664	1.8700		2.3228
H10	3.2145	1.9245	2.4479	0.9699	4.0511	3.5330	3.5330	3.5312	2.3228

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.551	C1	C2	O4	110.729
C2	C1	H5	110.627	C2	C1	H6	110.285
C2	C1	H7	110.285	C2	C3	H8	120.378
C2	C3	H9	121.960	C2	O4	H10	108.597
C3	C2	O4	123.720	H5	C1	H6	109.122
H5	C1	H7	109.122	H6	C1	H7	107.327
H8	C3	H9	117.662

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

using model chemistry: B97D3/aug-cc-pVDZ

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	0.509
2	C	0.777
3	C	0.795
4	O	-0.585
5	H	-0.244
6	H	-0.101
7	H	-0.101
8	H	-0.540
9	H	-0.672
10	H	0.162

	x	y	z	Total
	-0.013	0.487	0.000	0.487
CHELPG
AIM
ESP

	x	y	z
x	7.036	0.202	0.000
y	0.202	8.680	0.000
z	0.000	0.000	5.459

<r²>	81.688
(<r²>)^1/2	9.038

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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