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	hartrees
Energy at 0K	-266.807311
Energy at 298.15K	-266.811509
HF Energy	-266.807311
Nuclear repulsion energy	152.657491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3774	3589	24.83
2	A	3208	3050	10.71
3	A	1556	1480	29.73
4	A	1330	1265	0.60
5	A	1245	1184	31.52
6	A	973	926	80.86
7	A	949	903	10.78
8	A	560	532	132.83
9	A	519	494	1.20
10	A	339	322	16.71
11	A	130	124	0.02
12	B	3774	3589	32.29
13	B	3207	3049	21.11
14	B	2090	1987	372.36
15	B	1424	1354	94.99
16	B	1293	1229	1.44
17	B	1152	1095	549.96
18	B	883	840	11.08
19	B	635	604	54.17
20	B	527	502	114.21
21	B	160	152	1.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.322
C2	0.000	1.311	0.355
C3	0.000	-1.311	0.355
O4	0.770	2.146	-0.395
O5	-0.770	-2.146	-0.395
H6	-0.649	1.889	1.011
H7	0.649	-1.889	1.011
H8	1.347	1.597	-0.947
H9	-1.347	-1.597	-0.947

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3114	1.3114	2.3901	2.3901	2.1125	2.1125	2.4443	2.4443
C2	1.3114		2.6219	1.3612	3.6204	1.0884	3.3299	1.8951	3.4593
C3	1.3114	2.6219		3.6204	1.3612	3.3299	1.0884	3.4593	1.8951
O4	2.3901	1.3612	3.6204		4.5599	2.0138	4.2744	0.9690	4.3353
O5	2.3901	3.6204	1.3612	4.5599		4.2744	2.0138	4.3353	0.9690
H6	2.1125	1.0884	3.3299	2.0138	4.2744		3.9940	2.8108	4.0584
H7	2.1125	3.3299	1.0884	4.2744	2.0138	3.9940		4.0584	2.8108
H8	2.4443	1.8951	3.4593	0.9690	4.3353	2.8108	4.0584		4.1781
H9	2.4443	3.4593	1.8951	4.3353	0.9690	4.0584	2.8108	4.1781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.823	C1	C2	H6	123.085
C1	C3	O5	126.823	C1	C3	H7	123.085
C2	C1	C3	177.090	C2	O4	H8	107.641
C3	O5	H9	107.641	O4	C2	H6	110.090
O5	C3	H7	110.090

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: HSEh1PBE/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	0.070
2	C	-0.064
3	C	-0.064
4	O	-0.580
5	O	-0.580
6	H	0.191
7	H	0.191
8	H	0.418
9	H	0.418

	x	y	z
x	3.915	0.875	0.000
y	0.875	10.016	0.000
z	0.000	0.000	3.733

<r²>	147.054
(<r²>)^1/2	12.127