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	hartrees
Energy at 0K	-267.042160
Energy at 298.15K	-267.046188
HF Energy	-267.042160
Nuclear repulsion energy	151.979667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3710	3662	20.41
2	A	3099	3058	8.03
3	A	1468	1449	24.87
4	A	1258	1241	0.01
5	A	1196	1181	27.04
6	A	923	911	81.62
7	A	901	890	12.19
8	A	534	527	90.43
9	A	495	488	1.38
10	A	322	318	13.95
11	A	117	116	0.01
12	B	3711	3663	27.11
13	B	3097	3057	16.39
14	B	1986	1960	387.75
15	B	1374	1356	68.31
16	B	1235	1219	2.36
17	B	1055	1042	564.43
18	B	841	830	16.41
19	B	614	606	44.51
20	B	497	490	78.54
21	B	140	138	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.313
C2	0.000	1.312	0.358
C3	0.000	-1.312	0.358
O4	0.779	2.157	-0.394
O5	-0.779	-2.157	-0.394
H6	-0.648	1.887	1.018
H7	0.648	-1.887	1.018
H8	1.355	1.616	-0.954
H9	-1.355	-1.616	-0.954

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3123	1.3123	2.4004	2.4004	2.1159	2.1159	2.4596	2.4596
C2	1.3123		2.6231	1.3745	3.6342	1.0888	3.3293	1.9103	3.4822
C3	1.3123	2.6231		3.6342	1.3745	3.3293	1.0888	3.4822	1.9103
O4	2.4004	1.3745	3.6342		4.5877	2.0256	4.2857	0.9684	4.3707
O5	2.4004	3.6342	1.3745	4.5877		4.2857	2.0256	4.3707	0.9684
H6	2.1159	1.0888	3.3293	2.0256	4.2857		3.9902	2.8231	4.0809
H7	2.1159	3.3293	1.0888	4.2857	2.0256	3.9902		4.0809	2.8231
H8	2.4596	1.9103	3.4822	0.9684	4.3707	2.8231	4.0809		4.2169
H9	2.4596	3.4822	1.9103	4.3707	0.9684	4.0809	2.8231	4.2169

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.660	C1	C2	H6	123.288
C1	C3	O5	126.660	C1	C3	H7	123.288
C2	C1	C3	176.167	C2	O4	H8	107.929
C3	O5	H9	107.929	O4	C2	H6	110.051
O5	C3	H7	110.051

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.483
2	C	-0.085
3	C	-0.085
4	O	-0.537
5	O	-0.537
6	H	0.147
7	H	0.147
8	H	0.234
9	H	0.234

	x	y	z
x	6.121	1.182	0.000
y	1.182	12.261	0.000
z	0.000	0.000	5.851

<r²>	148.858
(<r²>)^1/2	12.201