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	hartrees
Energy at 0K	-265.646173
Energy at 298.15K	-265.650658
HF Energy	-265.646173
Nuclear repulsion energy	154.354918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4161	3780	61.54
2	A	3342	3036	10.92
3	A	1665	1513	39.95
4	A	1402	1274	0.30
5	A	1327	1205	32.52
6	A	1068	971	20.92
7	A	1040	945	91.96
8	A	600	545	83.02
9	A	524	476	64.42
10	A	368	334	31.48
11	A	156	142	0.02
12	B	4160	3779	74.32
13	B	3342	3036	16.04
14	B	2213	2010	432.56
15	B	1521	1382	107.65
16	B	1376	1250	0.29
17	B	1219	1108	651.11
18	B	994	903	4.20
19	B	705	640	71.10
20	B	490	445	131.41
21	B	198	180	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.328
C2	0.000	1.297	0.353
C3	0.000	-1.297	0.353
O4	0.766	2.117	-0.395
O5	-0.766	-2.117	-0.395
H6	-0.645	1.858	1.006
H7	0.645	-1.858	1.006
H8	1.337	1.605	-0.943
H9	-1.337	-1.605	-0.943

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.2976	1.2976	2.3646	2.3646	2.0801	2.0801	2.4451	2.4451
C2	1.2976		2.5946	1.3486	3.5783	1.0751	3.2858	1.8873	3.4483
C3	1.2976	2.5946		3.5783	1.3486	3.2858	1.0751	3.4483	1.8873
O4	2.3646	1.3486	3.5783		4.5028	2.0052	4.2162	0.9423	4.3102
O5	2.3646	3.5783	1.3486	4.5028		4.2162	2.0052	4.3102	0.9423
H6	2.0801	1.0751	3.2858	2.0052	4.2162		3.9329	2.7909	4.0334
H7	2.0801	3.2858	1.0751	4.2162	2.0052	3.9329		4.0334	2.7909
H8	2.4451	1.8873	3.4483	0.9423	4.3102	2.7909	4.0334		4.1780
H9	2.4451	3.4483	1.8873	4.3102	0.9423	4.0334	2.7909	4.1780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.645	C1	C2	H6	122.210
C1	C3	O5	126.645	C1	C3	H7	122.210
C2	C1	C3	177.777	C2	O4	H8	109.664
C3	O5	H9	109.664	O4	C2	H6	111.145
O5	C3	H7	111.145

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: HF/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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Number	Element	Mulliken
1	C	-0.312
2	C	0.171
3	C	0.171
4	O	-0.400
5	O	-0.400
6	H	0.129
7	H	0.129
8	H	0.257
9	H	0.257

	x	y	z
x	3.965	0.596	0.000
y	0.596	9.782	0.000
z	0.000	0.000	3.845

<r²>	144.730
(<r²>)^1/2	12.030