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	hartrees
Energy at 0K	-266.343631
Energy at 298.15K	-266.347749
HF Energy	-265.560200
Nuclear repulsion energy	151.945982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3748	3560	26.60
2	A	3225	3064	9.00
3	A	1565	1486	29.09
4	A	1342	1275	0.00
5	A	1258	1195	29.24
6	A	974	925	88.68
7	A	945	897	7.73
8	A	533	506	88.02
9	A	503	478	52.21
10	A	339	322	20.87
11	A	126	120	0.13
12	B	3748	3560	35.83
13	B	3226	3064	15.08
14	B	2096	1991	284.83
15	B	1443	1371	94.12
16	B	1312	1247	1.10
17	B	1141	1084	492.48
18	B	871	827	9.99
19	B	636	604	47.32
20	B	482	458	130.17
21	B	156	148	1.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.329
C2	0.000	1.315	0.362
C3	0.000	-1.315	0.362
O4	0.783	2.146	-0.403
O5	-0.783	-2.146	-0.403
H6	-0.646	1.897	1.015
H7	0.646	-1.897	1.015
H8	1.361	1.587	-0.951
H9	-1.361	-1.587	-0.951

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3149	1.3149	2.3985	2.3985	2.1184	2.1184	2.4517	2.4517
C2	1.3149		2.6290	1.3745	3.6292	1.0879	3.3405	1.9113	3.4636
C3	1.3149	2.6290		3.6292	1.3745	3.3405	1.0879	3.4636	1.9113
O4	2.3985	1.3745	3.6292		4.5679	2.0285	4.2868	0.9735	4.3392
O5	2.3985	3.6292	1.3745	4.5679		4.2868	2.0285	4.3392	0.9735
H6	2.1184	1.0879	3.3405	2.0285	4.2868		4.0083	2.8273	4.0643
H7	2.1184	3.3405	1.0879	4.2868	2.0285	4.0083		4.0643	2.8273
H8	2.4517	1.9113	3.4636	0.9735	4.3392	2.8273	4.0643		4.1814
H9	2.4517	3.4636	1.9113	4.3392	0.9735	4.0643	2.8273	4.1814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.191	C1	C2	H6	123.411
C1	C3	O5	126.191	C1	C3	H7	123.411
C2	C1	C3	177.112	C2	O4	H8	107.751
C3	O5	H9	107.751	O4	C2	H6	110.398
O5	C3	H7	110.398

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: CCSD=FULL/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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