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	hartrees
Energy at 0K	-193.158611
Energy at 298.15K	-193.165060
HF Energy	-193.158611
Nuclear repulsion energy	120.989635

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3859	3702	33.52
2	A'	3268	3135	7.57
3	A'	3168	3038	4.24
4	A'	3167	3037	12.15
5	A'	3059	2934	15.67
6	A'	1741	1670	164.26
7	A'	1490	1429	8.82
8	A'	1457	1397	1.38
9	A'	1417	1359	45.31
10	A'	1374	1318	9.73
11	A'	1213	1163	147.83
12	A'	1026	984	32.17
13	A'	986	946	8.27
14	A'	878	842	3.90
15	A'	483	463	18.53
16	A'	410	393	1.55
17	A"	3117	2990	10.71
18	A"	1472	1412	8.29
19	A"	1073	1029	0.61
20	A"	820	786	73.03
21	A"	733	703	0.66
22	A"	514	493	0.36
23	A"	441	423	101.21
24	A"	186	178	1.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.887	-1.100	0.000
C2	0.000	0.095	0.000
C3	0.418	1.358	0.000
O4	-1.309	-0.271	0.000
H5	1.933	-0.810	0.000
H6	0.686	-1.716	0.879
H7	0.686	-1.716	-0.879
H8	1.471	1.586	0.000
H9	-0.277	2.189	0.000
H10	-1.853	0.520	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4884	2.5025	2.3472	1.0864	1.0911	1.0911	2.7489	3.4888	3.1832
C2	1.4884		1.3300	1.3593	2.1346	2.1264	2.1264	2.0945	2.1119	1.9014
C3	2.5025	1.3300		2.3735	2.6449	3.2078	3.2078	1.0783	1.0829	2.4205
O4	2.3472	1.3593	2.3735		3.2870	2.6156	2.6156	3.3433	2.6675	0.9599
H5	1.0864	2.1346	2.6449	3.2870		1.7742	1.7742	2.4393	3.7249	4.0133
H6	1.0911	2.1264	3.2078	2.6156	1.7742		1.7572	3.5051	4.1163	3.4957
H7	1.0911	2.1264	3.2078	2.6156	1.7742	1.7572		3.5051	4.1163	3.4957
H8	2.7489	2.0945	1.0783	3.3433	2.4393	3.5051	3.5051		1.8494	3.4914
H9	3.4888	2.1119	1.0829	2.6675	3.7249	4.1163	4.1163	1.8494		2.2958
H10	3.1832	1.9014	2.4205	0.9599	4.0133	3.4957	3.4957	3.4914	2.2958

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.140	C1	C2	O4	110.947
C2	C1	H5	111.037	C2	C1	H6	110.094
C2	C1	H7	110.094	C2	C3	H8	120.493
C2	C3	H9	121.825	C2	O4	H10	108.922
C3	C2	O4	123.913	H5	C1	H6	109.130
H5	C1	H7	109.130	H6	C1	H7	107.271
H8	C3	H9	117.682

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

using model chemistry: mPW1PW91/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	-0.224
2	C	0.191
3	C	-0.366
4	O	-0.267
5	H	0.089
6	H	0.096
7	H	0.096
8	H	0.103
9	H	0.080
10	H	0.201

	x	y	z	Total
	-0.101	0.473	0.000	0.484
CHELPG
AIM
ESP

	x	y	z
x	6.102	0.225	0.000
y	0.225	7.703	0.000
z	0.000	0.000	4.216

<r²>	79.737
(<r²>)^1/2	8.930

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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