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	hartrees
Energy at 0K	-266.692172
Energy at 298.15K
HF Energy	-265.674408
Nuclear repulsion energy	152.030796

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.332
C2	0.000	1.317	0.361
C3	0.000	-1.317	0.361
O4	0.783	2.147	-0.403
O5	-0.783	-2.147	-0.403
H6	-0.646	1.892	1.014
H7	0.646	-1.892	1.014
H8	1.347	1.581	-0.946
H9	-1.347	-1.581	-0.946

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3176	1.3176	2.4007	2.4007	2.1127	2.1127	2.4384	2.4384
C2	1.3176		2.6346	1.3732	3.6330	1.0837	3.3386	1.8949	3.4527
C3	1.3176	2.6346		3.6330	1.3732	3.3386	1.0837	3.4527	1.8949
O4	2.4007	1.3732	3.6330		4.5710	2.0285	4.2830	0.9656	4.3280
O5	2.4007	3.6330	1.3732	4.5710		4.2830	2.0285	4.3280	0.9656
H6	2.1127	1.0837	3.3386	2.0285	4.2830		3.9990	2.8121	4.0493
H7	2.1127	3.3386	1.0837	4.2830	2.0285	3.9990		4.0493	2.8121
H8	2.4384	1.8949	3.4527	0.9656	4.3280	2.8121	4.0493		4.1541
H9	2.4384	3.4527	1.8949	4.3280	0.9656	4.0493	2.8121	4.1541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.289	C1	C2	H6	122.946
C1	C3	O5	126.289	C1	C3	H7	122.946
C2	C1	C3	177.481	C2	O4	H8	106.938
C3	O5	H9	106.938	O4	C2	H6	110.764
O5	C3	H7	110.764

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: MP4/cc-pVTZ

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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