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	hartrees
Energy at 0K	-265.628043
Energy at 298.15K	-265.632526
HF Energy	-265.628043
Nuclear repulsion energy	154.325542

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4155	3757	43.83
2	A	3364	3043	13.33
3	A	1676	1515	40.60
4	A	1407	1273	0.06
5	A	1333	1206	35.21
6	A	1067	965	26.42
7	A	1043	944	88.10
8	A	596	539	117.58
9	A	538	486	55.38
10	A	369	334	30.95
11	A	153	138	0.01
12	B	4154	3757	54.93
13	B	3363	3042	21.99
14	B	2213	2001	461.56
15	B	1533	1386	135.71
16	B	1384	1252	4.46
17	B	1224	1107	670.00
18	B	991	896	4.32
19	B	701	634	75.62
20	B	511	462	151.27
21	B	192	174	0.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.319
C2	0.000	1.297	0.352
C3	0.000	-1.297	0.352
O4	0.764	2.122	-0.391
O5	-0.764	-2.122	-0.391
H6	-0.644	1.858	1.005
H7	0.644	-1.858	1.005
H8	1.342	1.624	-0.943
H9	-1.342	-1.624	-0.943

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.2978	1.2978	2.3643	2.3643	2.0823	2.0823	2.4557	2.4557
C2	1.2978		2.5947	1.3478	3.5813	1.0745	3.2855	1.8936	3.4657
C3	1.2978	2.5947		3.5813	1.3478	3.2855	1.0745	3.4657	1.8936
O4	2.3643	1.3478	3.5813		4.5101	2.0007	4.2189	0.9413	4.3322
O5	2.3643	3.5813	1.3478	4.5101		4.2189	2.0007	4.3322	0.9413
H6	2.0823	1.0745	3.2855	2.0007	4.2189		3.9321	2.7918	4.0501
H7	2.0823	3.2855	1.0745	4.2189	2.0007	3.9321		4.0501	2.7918
H8	2.4557	1.8936	3.4657	0.9413	4.3322	2.7918	4.0501		4.2129
H9	2.4557	3.4657	1.8936	4.3322	0.9413	4.0501	2.7918	4.2129

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.666	C1	C2	H6	122.472
C1	C3	O5	126.666	C1	C3	H7	122.472
C2	C1	C3	177.061	C2	O4	H8	110.367
C3	O5	H9	110.367	O4	C2	H6	110.862
O5	C3	H7	110.862

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	-0.320
2	C	0.103
3	C	0.103
4	O	-0.620
5	O	-0.620
6	H	0.243
7	H	0.243
8	H	0.433
9	H	0.433

	x	y	z
x	3.887	0.615	0.000
y	0.615	9.700	0.000
z	0.000	0.000	3.757

<r²>	145.148
(<r²>)^1/2	12.048