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	hartrees
Energy at 0K	-267.119886
Energy at 298.15K	-267.124027
HF Energy	-267.119886
Nuclear repulsion energy	152.381545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3750	3619	20.71
2	A	3165	3054	10.80
3	A	1516	1463	24.73
4	A	1300	1254	0.78
5	A	1223	1180	27.28
6	A	948	915	81.42
7	A	934	901	4.40
8	A	548	528	100.82
9	A	510	492	0.98
10	A	332	321	15.42
11	A	126	121	0.01
12	B	3750	3619	27.14
13	B	3164	3053	20.41
14	B	2046	1974	345.70
15	B	1407	1358	80.96
16	B	1266	1222	0.62
17	B	1101	1063	504.47
18	B	873	842	12.11
19	B	618	596	43.97
20	B	516	498	88.33
21	B	154	148	1.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.330
C2	0.000	1.311	0.359
C3	0.000	-1.311	0.359
O4	0.774	2.145	-0.401
O5	-0.774	-2.145	-0.401
H6	-0.647	1.898	1.005
H7	0.647	-1.898	1.005
H8	1.344	1.584	-0.945
H9	-1.344	-1.584	-0.945

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3108	1.3108	2.3951	2.3951	2.1160	2.1160	2.4381	2.4381
C2	1.3108		2.6211	1.3690	3.6222	1.0866	3.3365	1.8931	3.4480
C3	1.3108	2.6211		3.6222	1.3690	3.3365	1.0866	3.4480	1.8931
O4	2.3951	1.3690	3.6222		4.5615	2.0141	4.2830	0.9674	4.3237
O5	2.3951	3.6222	1.3690	4.5615		4.2830	2.0141	4.3237	0.9674
H6	2.1160	1.0866	3.3365	2.0141	4.2830		4.0113	2.8046	4.0519
H7	2.1160	3.3365	1.0866	4.2830	2.0141	4.0113		4.0519	2.8046
H8	2.4381	1.8931	3.4480	0.9674	4.3237	2.8046	4.0519		4.1554
H9	2.4381	3.4480	1.8931	4.3237	0.9674	4.0519	2.8046	4.1554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.677	C1	C2	H6	123.647
C1	C3	O5	126.677	C1	C3	H7	123.647
C2	C1	C3	177.466	C2	O4	H8	106.982
C3	O5	H9	106.982	O4	C2	H6	109.671
O5	C3	H7	109.671

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: TPSSh/6-31G(2df,p)

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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