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	hartrees
Energy at 0K	-266.624679
Energy at 298.15K	-266.628822
HF Energy	-265.675490
Nuclear repulsion energy	152.529404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3811	3618	43.35
2	A	3217	3055	5.30
3	A	1513	1436	30.66
4	A	1312	1246	0.59
5	A	1229	1167	30.14
6	A	952	904	95.63
7	A	939	891	0.16
8	A	539	512	97.45
9	A	506	480	7.29
10	A	339	322	16.05
11	A	122	116	0.01
12	B	3810	3618	54.97
13	B	3217	3055	7.91
14	B	2033	1930	361.29
15	B	1408	1337	65.19
16	B	1279	1215	1.63
17	B	1119	1063	523.11
18	B	876	832	13.91
19	B	630	598	49.37
20	B	497	472	91.83
21	B	148	141	0.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.322
C2	0.000	1.313	0.358
C3	0.000	-1.313	0.358
O4	0.778	2.145	-0.398
O5	-0.778	-2.145	-0.398
H6	-0.646	1.881	1.013
H7	0.646	-1.881	1.013
H8	1.343	1.585	-0.945
H9	-1.343	-1.585	-0.945

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3130	1.3130	2.3922	2.3922	2.1058	2.1058	2.4334	2.4334
C2	1.3130		2.6250	1.3669	3.6232	1.0818	3.3238	1.8906	3.4492
C3	1.3130	2.6250		3.6232	1.3669	3.3238	1.0818	3.4492	1.8906
O4	2.3922	1.3669	3.6232		4.5625	2.0217	4.2679	0.9650	4.3252
O5	2.3922	3.6232	1.3669	4.5625		4.2679	2.0217	4.3252	0.9650
H6	2.1058	1.0818	3.3238	2.0217	4.2679		3.9788	2.8065	4.0416
H7	2.1058	3.3238	1.0818	4.2679	2.0217	3.9788		4.0416	2.8065
H8	2.4334	1.8906	3.4492	0.9650	4.3252	2.8065	4.0416		4.1550
H9	2.4334	3.4492	1.8906	4.3252	0.9650	4.0416	2.8065	4.1550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.406	C1	C2	H6	122.827
C1	C3	O5	126.406	C1	C3	H7	122.827
C2	C1	C3	176.893	C2	O4	H8	107.082
C3	O5	H9	107.082	O4	C2	H6	110.766
O5	C3	H7	110.766

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: MP2/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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