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	hartrees
Energy at 0K	-266.725840
Energy at 298.15K	-266.730051
HF Energy	-266.725840
Nuclear repulsion energy	151.181572

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3679	3519	12.96
2	A	3244	3104	7.10
3	A	1506	1441	19.89
4	A	1319	1262	0.30
5	A	1243	1189	28.14
6	A	975	933	39.32
7	A	941	900	82.41
8	A	555	531	169.54
9	A	511	489	17.31
10	A	339	325	20.10
11	A	134	128	0.35
12	B	3679	3519	26.52
13	B	3244	3104	14.46
14	B	2103	2012	298.08
15	B	1411	1350	53.91
16	B	1287	1231	6.22
17	B	1074	1027	544.20
18	B	906	866	15.24
19	B	629	602	68.81
20	B	519	496	153.57
21	B	170	163	3.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.341
C2	0.000	1.312	0.366
C3	0.000	-1.312	0.366
O4	0.788	2.156	-0.406
O5	-0.788	-2.156	-0.406
H6	-0.637	1.908	1.010
H7	0.637	-1.908	1.010
H8	1.392	1.647	-0.980
H9	-1.392	-1.647	-0.980

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3121	1.3121	2.4137	2.4137	2.1195	2.1195	2.5289	2.5289
C2	1.3121		2.6237	1.3886	3.6387	1.0841	3.3446	1.9647	3.5361
C3	1.3121	2.6237		3.6387	1.3886	3.3446	1.0841	3.5361	1.9647
O4	2.4137	1.3886	3.6387		4.5904	2.0235	4.3057	0.9761	4.4207
O5	2.4137	3.6387	1.3886	4.5904		4.3057	2.0235	4.4207	0.9761
H6	2.1195	1.0841	3.3446	2.0235	4.3057		4.0225	2.8533	4.1433
H7	2.1195	3.3446	1.0841	4.3057	2.0235	4.0225		4.1433	2.8533
H8	2.5289	1.9647	3.5361	0.9761	4.4207	2.8533	4.1433		4.3128
H9	2.5289	3.5361	1.9647	4.4207	0.9761	4.1433	2.8533	4.3128

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.675	C1	C2	H6	124.105
C1	C3	O5	126.675	C1	C3	H7	124.105
C2	C1	C3	177.854	C2	O4	H8	111.170
C3	O5	H9	111.170	O4	C2	H6	109.220
O5	C3	H7	109.220

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	0.002
2	C	-0.003
3	C	-0.003
4	O	-0.590
5	O	-0.590
6	H	0.207
7	H	0.207
8	H	0.386
9	H	0.386

	x	y	z
x	3.727	1.007	0.000
y	1.007	9.996	0.000
z	0.000	0.000	3.508

<r²>	149.929
(<r²>)^1/2	12.245