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	hartrees
Energy at 0K	-265.605352
Energy at 298.15K	-265.609524
HF Energy	-265.605352
Nuclear repulsion energy	151.175087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3511	3440	6.39
2	A	3138	3074	6.10
3	A	1461	1431	19.30
4	A	1289	1263	0.71
5	A	1202	1178	30.67
6	A	934	915	41.75
7	A	919	900	76.19
8	A	582	570	172.15
9	A	501	491	0.53
10	A	328	321	15.98
11	A	131	128	0.27
12	B	3512	3441	18.65
13	B	3138	3074	13.62
14	B	2065	2023	307.44
15	B	1352	1325	39.33
16	B	1245	1220	0.81
17	B	1068	1047	539.28
18	B	880	862	21.30
19	B	609	596	102.62
20	B	557	546	105.79
21	B	164	160	3.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.335
C2	0.000	1.314	0.362
C3	0.000	-1.314	0.362
O4	0.782	2.158	-0.401
O5	-0.782	-2.158	-0.401
H6	-0.644	1.916	1.013
H7	0.644	-1.916	1.013
H8	1.390	1.633	-0.982
H9	-1.390	-1.633	-0.982

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3145	1.3145	2.4101	2.4101	2.1319	2.1319	2.5171	2.5171
C2	1.3145		2.6283	1.3803	3.6396	1.0955	3.3573	1.9601	3.5254
C3	1.3145	2.6283		3.6396	1.3803	3.3573	1.0955	3.5254	1.9601
O4	2.4101	1.3803	3.6396		4.5897	2.0226	4.3142	0.9911	4.4078
O5	2.4101	3.6396	1.3803	4.5897		4.3142	2.0226	4.4078	0.9911
H6	2.1319	1.0955	3.3573	2.0226	4.3142		4.0424	2.8631	4.1395
H7	2.1319	3.3573	1.0955	4.3142	2.0226	4.0424		4.1395	2.8631
H8	2.5171	1.9601	3.5254	0.9911	4.4078	2.8631	4.1395		4.2903
H9	2.5171	3.5254	1.9601	4.4078	0.9911	4.1395	2.8631	4.2903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.829	C1	C2	H6	124.157
C1	C3	O5	126.829	C1	C3	H7	124.157
C2	C1	C3	177.627	C2	O4	H8	110.411
C3	O5	H9	110.411	O4	C2	H6	109.014
O5	C3	H7	109.014

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: LSDA/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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Number	Element	Mulliken
1	C	0.120
2	C	-0.113
3	C	-0.113
4	O	-0.529
5	O	-0.529
6	H	0.201
7	H	0.201
8	H	0.381
9	H	0.381

	x	y	z
x	4.009	1.151	0.000
y	1.151	10.293	0.000
z	0.000	0.000	3.731

<r²>	149.732
(<r²>)^1/2	12.236