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	hartrees
Energy at 0K	-266.409440
Energy at 298.15K	-266.413569
HF Energy	-265.624704
Nuclear repulsion energy	152.175812

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3804	3615	28.33
2	A	3217	3057	8.95
3	A	1533	1457	28.51
4	A	1330	1264	0.03
5	A	1249	1186	38.42
6	A	965	917	102.41
7	A	946	899	3.74
8	A	531	505	144.05
9	A	503	478	2.06
10	A	341	324	15.67
11	A	121	115	0.06
12	B	3803	3614	41.33
13	B	3217	3057	14.11
14	B	2033	1932	383.95
15	B	1427	1356	87.15
16	B	1299	1234	2.56
17	B	1144	1087	568.62
18	B	879	835	17.36
19	B	630	598	54.68
20	B	509	483	128.45
21	B	144	137	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.307
C2	0.000	1.316	0.356
C3	0.000	-1.316	0.356
O4	0.774	2.159	-0.391
O5	-0.774	-2.159	-0.391
H6	-0.648	1.891	1.011
H7	0.648	-1.891	1.011
H8	1.347	1.614	-0.941
H9	-1.347	-1.614	-0.941

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3170	1.3170	2.3974	2.3974	2.1197	2.1197	2.4451	2.4451
C2	1.3170		2.6321	1.3662	3.6377	1.0865	3.3373	1.8937	3.4760
C3	1.3170	2.6321		3.6377	1.3662	3.3373	1.0865	3.4760	1.8937
O4	2.3974	1.3662	3.6377		4.5873	2.0145	4.2882	0.9641	4.3633
O5	2.3974	3.6377	1.3662	4.5873		4.2882	2.0145	4.3633	0.9641
H6	2.1197	1.0865	3.3373	2.0145	4.2882		3.9985	2.8054	4.0731
H7	2.1197	3.3373	1.0865	4.2882	2.0145	3.9985		4.0731	2.8054
H8	2.4451	1.8937	3.4760	0.9641	4.3633	2.8054	4.0731		4.2047
H9	2.4451	3.4760	1.8937	4.3633	0.9641	4.0731	2.8054	4.2047

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.620	C1	C2	H6	123.467
C1	C3	O5	126.620	C1	C3	H7	123.467
C2	C1	C3	175.762	C2	O4	H8	107.456
C3	O5	H9	107.456	O4	C2	H6	109.910
O5	C3	H7	109.910

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: MP2/6-311G*

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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