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	hartrees
Energy at 0K	-266.326885
Energy at 298.15K	-266.330979
HF Energy	-265.559697
Nuclear repulsion energy	151.723745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3741	3563	26.91
2	A	3222	3068	9.28
3	A	1558	1484	28.08
4	A	1338	1274	0.01
5	A	1255	1195	29.04
6	A	970	924	88.91
7	A	940	895	7.30
8	A	529	503	95.09
9	A	502	478	44.58
10	A	337	321	19.81
11	A	123	117	0.10
12	B	3741	3562	36.63
13	B	3222	3069	15.68
14	B	2087	1988	286.52
15	B	1440	1372	93.44
16	B	1309	1246	1.60
17	B	1135	1081	486.12
18	B	866	825	10.63
19	B	631	601	46.12
20	B	483	460	129.67
21	B	151	144	1.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.329
C2	0.000	1.317	0.363
C3	0.000	-1.317	0.363
O4	0.784	2.149	-0.404
O5	-0.784	-2.149	-0.404
H6	-0.646	1.901	1.016
H7	0.646	-1.901	1.016
H8	1.362	1.588	-0.952
H9	-1.362	-1.588	-0.952

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3171	1.3171	2.4021	2.4021	2.1219	2.1219	2.4529	2.4529
C2	1.3171		2.6333	1.3770	3.6350	1.0883	3.3460	1.9125	3.4670
C3	1.3171	2.6333		3.6350	1.3770	3.3460	1.0883	3.4670	1.9125
O4	2.4021	1.3770	3.6350		4.5752	2.0304	4.2937	0.9740	4.3439
O5	2.4021	3.6350	1.3770	4.5752		4.2937	2.0304	4.3439	0.9740
H6	2.1219	1.0883	3.3460	2.0304	4.2937		4.0152	2.8286	4.0690
H7	2.1219	3.3460	1.0883	4.2937	2.0304	4.0152		4.0690	2.8286
H8	2.4529	1.9125	3.4670	0.9740	4.3439	2.8286	4.0690		4.1837
H9	2.4529	3.4670	1.9125	4.3439	0.9740	4.0690	2.8286	4.1837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.136	C1	C2	H6	123.524
C1	C3	O5	126.136	C1	C3	H7	123.524
C2	C1	C3	177.024	C2	O4	H8	107.639
C3	O5	H9	107.639	O4	C2	H6	110.339
O5	C3	H7	110.339

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: QCISD/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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