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	hartrees
Energy at 0K	-263.287171
Energy at 298.15K	-263.291151
HF Energy	-263.287171
Nuclear repulsion energy	150.129472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3812	3363	2.28
2	A	3437	3032	0.05
3	A	1681	1483	14.33
4	A	1486	1311	0.04
5	A	1272	1122	10.56
6	A	1005	886	47.44
7	A	992	875	1.04
8	A	561	495	68.77
9	A	541	478	13.51
10	A	347	306	5.67
11	A	135	119	0.12
12	B	3812	3362	49.53
13	B	3440	3034	4.56
14	B	2204	1944	321.26
15	B	1557	1374	64.90
16	B	1402	1236	24.01
17	B	1176	1037	156.63
18	B	902	796	12.01
19	B	632	558	22.67
20	B	545	481	69.22
21	B	177	156	1.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.380
C2	0.000	1.314	0.374
C3	0.000	-1.314	0.374
O4	0.806	2.147	-0.431
O5	-0.806	-2.147	-0.431
H6	-0.650	1.931	1.019
H7	0.650	-1.931	1.019
H8	1.363	1.475	-0.958
H9	-1.363	-1.475	-0.958

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3139	1.3139	2.4325	2.4325	2.1351	2.1351	2.4137	2.4137
C2	1.3139		2.6278	1.4115	3.6437	1.1039	3.3713	1.9133	3.3784
C3	1.3139	2.6278		3.6437	1.4115	3.3713	1.1039	3.3784	1.9133
O4	2.4325	1.4115	3.6437		4.5866	2.0660	4.3310	1.0201	4.2547
O5	2.4325	3.6437	1.4115	4.5866		4.3310	2.0660	4.2547	1.0201
H6	2.1351	1.1039	3.3713	2.0660	4.3310		4.0744	2.8585	4.0026
H7	2.1351	3.3713	1.1039	4.3310	2.0660	4.0744		4.0026	2.8585
H8	2.4137	1.9133	3.3784	1.0201	4.2547	2.8585	4.0026		4.0171
H9	2.4137	3.3784	1.9133	4.2547	1.0201	4.0026	2.8585	4.0171

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.355	C1	C2	H6	123.803
C1	C3	O5	126.355	C1	C3	H7	123.803
C2	C1	C3	179.512	C2	O4	H8	102.597
C3	O5	H9	102.597	O4	C2	H6	109.842
O5	C3	H7	109.842

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: PBE1PBE/STO-3G

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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Number	Element	Mulliken
1	C	-0.127
2	C	-0.021
3	C	-0.021
4	O	-0.214
5	O	-0.214
6	H	0.094
7	H	0.094
8	H	0.205
9	H	0.205

	x	y	z
x	2.218	0.777	0.000
y	0.777	7.145	0.000
z	0.000	0.000	2.043

<r²>	147.400
(<r²>)^1/2	12.141