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	hartrees
Energy at 0K	-190.580066
Energy at 298.15K	-190.586175
HF Energy	-190.580066
Nuclear repulsion energy	118.512461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3795	3351	19.40
2	A'	3601	3180	0.89
3	A'	3538	3124	0.03
4	A'	3440	3038	25.49
5	A'	3347	2955	0.08
6	A'	1890	1669	62.75
7	A'	1673	1477	7.54
8	A'	1607	1419	0.21
9	A'	1562	1380	17.86
10	A'	1542	1362	0.77
11	A'	1347	1190	70.09
12	A'	1093	965	5.65
13	A'	1050	927	5.79
14	A'	912	805	1.05
15	A'	467	412	10.46
16	A'	396	349	1.86
17	A"	3503	3093	0.01
18	A"	1662	1468	4.40
19	A"	1158	1022	4.48
20	A"	876	774	36.01
21	A"	758	669	0.57
22	A"	541	478	62.90
23	A"	497	439	24.23
24	A"	115	101	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.878	-1.148	0.000
C2	0.000	0.102	0.000
C3	0.471	1.357	0.000
O4	-1.362	-0.240	0.000
H5	1.936	-0.865	0.000
H6	0.673	-1.762	0.888
H7	0.673	-1.762	-0.888
H8	1.541	1.556	0.000
H9	-0.196	2.220	0.000
H10	-1.827	0.667	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5269	2.5376	2.4170	1.0954	1.0990	1.0990	2.7841	3.5351	3.2574
C2	1.5269		1.3411	1.4043	2.1644	2.1712	2.1712	2.1190	2.1278	1.9127
C3	2.5376	1.3411		2.4316	2.6620	3.2492	3.2492	1.0878	1.0909	2.4001
O4	2.4170	1.4043	2.4316		3.3573	2.6921	2.6921	3.4137	2.7230	1.0192
H5	1.0954	2.1644	2.6620	3.3573		1.7855	1.7855	2.4538	3.7507	4.0636
H6	1.0990	2.1712	3.2492	2.6921	1.7855		1.7764	3.5428	4.1715	3.5971
H7	1.0990	2.1712	3.2492	2.6921	1.7855	1.7764		3.5428	4.1715	3.5971
H8	2.7841	2.1190	1.0878	3.4137	2.4538	3.5428	3.5428		1.8590	3.4835
H9	3.5351	2.1278	1.0909	2.7230	3.7507	4.1715	4.1715	1.8590		2.2530
H10	3.2574	1.9127	2.4001	1.0192	4.0636	3.5971	3.5971	3.4835	2.2530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.323	C1	C2	O4	111.022
C2	C1	H5	110.166	C2	C1	H6	110.488
C2	C1	H7	110.488	C2	C3	H8	121.128
C2	C3	H9	121.733	C2	O4	H10	103.077
C3	C2	O4	124.655	H5	C1	H6	108.906
H5	C1	H7	108.906	H6	C1	H7	107.829
H8	C3	H9	117.138

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

using model chemistry: B1B95/STO-3G

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	-0.237
2	C	0.086
3	C	-0.226
4	O	-0.231
5	H	0.089
6	H	0.090
7	H	0.090
8	H	0.075
9	H	0.062
10	H	0.203

	x	y	z	Total
	-0.121	0.506	0.000	0.520
CHELPG
AIM
ESP

	x	y	z
x	3.489	0.229	0.000
y	0.229	4.058	0.000
z	0.000	0.000	1.193

<r²>	81.133
(<r²>)^1/2	9.007

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

using model chemistry: B1B95/STO-3G

States and conformations

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