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	hartrees
Energy at 0K	-193.145407
Energy at 298.15K	-193.151777
HF Energy	-193.145407
Nuclear repulsion energy	120.069445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3769	3614	15.33
2	A'	3264	3129	13.72
3	A'	3164	3033	7.54
4	A'	3158	3028	18.68
5	A'	3050	2924	22.13
6	A'	1734	1663	131.42
7	A'	1518	1456	5.70
8	A'	1471	1410	3.58
9	A'	1432	1373	28.95
10	A'	1376	1319	11.73
11	A'	1206	1157	142.32
12	A'	1026	983	35.63
13	A'	983	943	9.42
14	A'	865	830	4.27
15	A'	469	449	19.10
16	A'	397	380	1.37
17	A"	3109	2980	19.69
18	A"	1499	1437	6.20
19	A"	1080	1035	0.77
20	A"	792	760	70.51
21	A"	728	698	2.93
22	A"	499	479	3.38
23	A"	447	429	113.29
24	A"	180	173	1.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.904	-1.098	0.000
C2	0.000	0.098	0.000
C3	0.406	1.376	0.000
O4	-1.316	-0.294	0.000
H5	1.952	-0.794	0.000
H6	0.711	-1.718	0.882
H7	0.711	-1.718	-0.882
H8	1.461	1.618	0.000
H9	-0.297	2.205	0.000
H10	-1.871	0.502	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4993	2.5237	2.3610	1.0911	1.0954	1.0954	2.7724	3.5145	3.2026
C2	1.4993		1.3408	1.3729	2.1461	2.1409	2.1409	2.1080	2.1277	1.9136
C3	2.5237	1.3408		2.3983	2.6646	3.2320	3.2320	1.0824	1.0867	2.4385
O4	2.3610	1.3729	2.3983		3.3057	2.6299	2.6299	3.3711	2.6985	0.9697
H5	1.0911	2.1461	2.6646	3.3057		1.7808	1.7808	2.4615	3.7485	4.0361
H6	1.0954	2.1409	3.2320	2.6299	1.7808		1.7643	3.5312	4.1456	3.5174
H7	1.0954	2.1409	3.2320	2.6299	1.7808	1.7643		3.5312	4.1456	3.5174
H8	2.7724	2.1080	1.0824	3.3711	2.4615	3.5312	3.5312		1.8532	3.5135
H9	3.5145	2.1277	1.0867	2.6985	3.7485	4.1456	4.1456	1.8532		2.3190
H10	3.2026	1.9136	2.4385	0.9697	4.0361	3.5174	3.5174	3.5135	2.3190

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.303	C1	C2	O4	110.496
C2	C1	H5	110.907	C2	C1	H6	110.221
C2	C1	H7	110.221	C2	C3	H8	120.527
C2	C3	H9	122.095	C2	O4	H10	108.314
C3	C2	O4	124.201	H5	C1	H6	109.065
H5	C1	H7	109.065	H6	C1	H7	107.277
H8	C3	H9	117.378

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

using model chemistry: TPSSh/6-31G**

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	-0.400
2	C	0.355
3	C	-0.380
4	O	-0.539
5	H	0.132
6	H	0.145
7	H	0.145
8	H	0.117
9	H	0.099
10	H	0.325

	x	y	z	Total
	-0.115	0.564	0.000	0.576
CHELPG
AIM
ESP

	x	y	z
x	5.618	0.242	0.000
y	0.242	7.061	0.000
z	0.000	0.000	3.153

<r²>	80.503
(<r²>)^1/2	8.972

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

using model chemistry: TPSSh/6-31G**

States and conformations

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