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	hartrees
Energy at 0K	-266.821600
Energy at 298.15K	-266.825797
HF Energy	-266.821600
Nuclear repulsion energy	152.723694

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3846	3670	26.70
2	A	3197	3051	10.15
3	A	1549	1478	30.13
4	A	1323	1262	1.10
5	A	1235	1179	29.71
6	A	970	926	81.08
7	A	947	904	10.37
8	A	554	529	127.39
9	A	517	494	4.00
10	A	339	323	17.63
11	A	130	124	0.01
12	B	3846	3670	34.60
13	B	3196	3050	17.63
14	B	2089	1993	364.70
15	B	1410	1345	86.26
16	B	1283	1224	3.81
17	B	1148	1096	555.04
18	B	882	842	10.66
19	B	635	606	54.15
20	B	519	495	112.57
21	B	160	152	1.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.320
C2	0.000	1.311	0.354
C3	0.000	-1.311	0.354
O4	0.770	2.146	-0.394
O5	-0.770	-2.146	-0.394
H6	-0.652	1.883	1.012
H7	0.652	-1.883	1.012
H8	1.346	1.601	-0.944
H9	-1.346	-1.601	-0.944

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3114	1.3114	2.3895	2.3895	2.1096	2.1096	2.4439	2.4439
C2	1.3114		2.6218	1.3606	3.6203	1.0883	3.3257	1.8925	3.4609
C3	1.3114	2.6218		3.6203	1.3606	3.3257	1.0883	3.4609	1.8925
O4	2.3895	1.3606	3.6203		4.5608	2.0164	4.2696	0.9651	4.3388
O5	2.3895	3.6203	1.3606	4.5608		4.2696	2.0164	4.3388	0.9651
H6	2.1096	1.0883	3.3257	2.0164	4.2696		3.9859	2.8096	4.0558
H7	2.1096	3.3257	1.0883	4.2696	2.0164	3.9859		4.0558	2.8096
H8	2.4439	1.8925	3.4609	0.9651	4.3388	2.8096	4.0558		4.1836
H9	2.4439	3.4609	1.8925	4.3388	0.9651	4.0558	2.8096	4.1836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.829	C1	C2	H6	122.808
C1	C3	O5	126.829	C1	C3	H7	122.808
C2	C1	C3	176.976	C2	O4	H8	107.713
C3	O5	H9	107.713	O4	C2	H6	110.362
O5	C3	H7	110.362

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	0.047
2	C	-0.006
3	C	-0.006
4	O	-0.496
5	O	-0.496
6	H	0.151
7	H	0.151
8	H	0.328
9	H	0.328

	x	y	z
x	3.957	0.868	0.000
y	0.868	10.047	0.000
z	0.000	0.000	3.770

<r²>	146.984
(<r²>)^1/2	12.124