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	hartrees
Energy at 0K	-267.043949
Energy at 298.15K	-267.047980
HF Energy	-267.043949
Nuclear repulsion energy	151.274791

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3621	3601	11.35
2	A	3075	3058	11.58
3	A	1465	1457	19.89
4	A	1262	1255	0.00
5	A	1191	1184	25.94
6	A	911	906	78.93
7	A	895	890	2.53
8	A	539	536	91.97
9	A	497	494	0.00
10	A	321	319	12.39
11	A	120	119	0.03
12	B	3622	3602	16.15
13	B	3073	3056	23.20
14	B	1987	1976	333.05
15	B	1371	1364	78.30
16	B	1235	1229	2.59
17	B	1049	1043	464.43
18	B	835	830	13.31
19	B	601	598	38.06
20	B	515	512	77.60
21	B	145	145	1.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.335
C2	0.000	1.316	0.361
C3	0.000	-1.316	0.361
O4	0.785	2.161	-0.404
O5	-0.785	-2.161	-0.404
H6	-0.647	1.912	1.012
H7	0.647	-1.912	1.012
H8	1.362	1.597	-0.954
H9	-1.362	-1.597	-0.954

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3159	1.3159	2.4148	2.4148	2.1290	2.1290	2.4638	2.4638
C2	1.3159		2.6314	1.3840	3.6450	1.0943	3.3558	1.9146	3.4742
C3	1.3159	2.6314		3.6450	1.3840	3.3558	1.0943	3.4742	1.9146
O4	2.4148	1.3840	3.6450		4.5978	2.0287	4.3141	0.9768	4.3629
O5	2.4148	3.6450	1.3840	4.5978		4.3141	2.0287	4.3629	0.9768
H6	2.1290	1.0943	3.3558	2.0287	4.3141		4.0373	2.8287	4.0857
H7	2.1290	3.3558	1.0943	4.3141	2.0287	4.0373		4.0857	2.8287
H8	2.4638	1.9146	3.4742	0.9768	4.3629	2.8287	4.0857		4.1983
H9	2.4638	3.4742	1.9146	4.3629	0.9768	4.0857	2.8287	4.1983

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.843	C1	C2	H6	123.827
C1	C3	O5	126.843	C1	C3	H7	123.827
C2	C1	C3	177.772	C2	O4	H8	107.127
C3	O5	H9	107.127	O4	C2	H6	109.330
O5	C3	H7	109.330

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	0.119
2	C	-0.133
3	C	-0.133
4	O	-0.314
5	O	-0.314
6	H	0.112
7	H	0.112
8	H	0.275
9	H	0.275

	x	y	z
x	4.648	1.032	0.000
y	1.032	10.738	0.000
z	0.000	0.000	4.423

<r²>	149.014
(<r²>)^1/2	12.207