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	hartrees
Energy at 0K	-193.180039
Energy at 298.15K	-193.186426
HF Energy	-193.180039
Nuclear repulsion energy	120.220921

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3735	3598	10.26
2	A'	3234	3115	15.96
3	A'	3138	3023	18.81
4	A'	3137	3022	13.86
5	A'	3038	2926	25.38
6	A'	1720	1656	145.53
7	A'	1520	1464	9.69
8	A'	1472	1418	3.92
9	A'	1431	1379	28.08
10	A'	1374	1323	10.12
11	A'	1219	1174	152.79
12	A'	1028	990	36.82
13	A'	984	948	14.37
14	A'	862	830	5.40
15	A'	469	452	19.79
16	A'	397	383	1.44
17	A"	3090	2976	23.31
18	A"	1501	1446	8.95
19	A"	1083	1043	0.18
20	A"	787	759	83.11
21	A"	729	702	3.10
22	A"	500	481	1.79
23	A"	459	442	122.11
24	A"	180	173	1.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.914	-1.087	0.000
C2	0.000	0.098	0.000
C3	0.390	1.378	0.000
O4	-1.310	-0.307	0.000
H5	1.959	-0.776	0.000
H6	0.728	-1.708	0.881
H7	0.728	-1.708	-0.881
H8	1.441	1.636	0.000
H9	-0.322	2.199	0.000
H10	-1.880	0.475	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4966	2.5202	2.3572	1.0901	1.0944	1.0944	2.7738	3.5111	3.2011
C2	1.4966		1.3384	1.3712	2.1452	2.1374	2.1374	2.1081	2.1260	1.9172
C3	2.5202	1.3384		2.3939	2.6650	3.2275	3.2275	1.0823	1.0870	2.4429
O4	2.3572	1.3712	2.3939		3.3028	2.6255	2.6255	3.3684	2.6941	0.9676
H5	1.0901	2.1452	2.6650	3.3028		1.7783	1.7783	2.4674	3.7492	4.0377
H6	1.0944	2.1374	3.2275	2.6255	1.7783		1.7624	3.5317	4.1411	3.5132
H7	1.0944	2.1374	3.2275	2.6255	1.7783	1.7624		3.5317	4.1411	3.5132
H8	2.7738	2.1081	1.0823	3.3684	2.4674	3.5317	3.5317		1.8508	3.5180
H9	3.5111	2.1260	1.0870	2.6941	3.7492	4.1411	4.1411	1.8508		2.3237
H10	3.2011	1.9172	2.4429	0.9676	4.0377	3.5132	3.5132	3.5180	2.3237

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.392	C1	C2	O4	110.488
C2	C1	H5	111.088	C2	C1	H6	110.202
C2	C1	H7	110.202	C2	C3	H8	120.756
C2	C3	H9	122.121	C2	O4	H10	108.892
C3	C2	O4	124.120	H5	C1	H6	108.994
H5	C1	H7	108.994	H6	C1	H7	107.267
H8	C3	H9	117.123

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

using model chemistry: TPSSh/6-311G*

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	-0.628
2	C	0.267
3	C	-0.544
4	O	-0.545
5	H	0.216
6	H	0.224
7	H	0.224
8	H	0.204
9	H	0.192
10	H	0.390

	x	y	z	Total
	-0.133	0.637	0.000	0.651
CHELPG
AIM
ESP

	x	y	z
x	5.747	0.243	0.000
y	0.243	7.403	0.000
z	0.000	0.000	3.600

<r²>	80.626
(<r²>)^1/2	8.979

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

using model chemistry: TPSSh/6-311G*

States and conformations

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