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	hartrees
Energy at 0K	-265.596794
Energy at 298.15K	-265.601269
HF Energy	-265.596794
Nuclear repulsion energy	153.865773

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4131	3751	65.07
2	A	3359	3050	9.97
3	A	1670	1516	41.70
4	A	1405	1276	0.68
5	A	1320	1199	29.05
6	A	1059	962	30.69
7	A	1042	946	73.54
8	A	595	540	82.58
9	A	530	481	59.47
10	A	369	335	27.57
11	A	153	139	0.02
12	B	4130	3750	78.61
13	B	3358	3049	15.79
14	B	2231	2025	423.42
15	B	1515	1376	119.04
16	B	1371	1245	0.99
17	B	1227	1114	630.86
18	B	984	893	4.35
19	B	697	633	62.66
20	B	500	454	126.94
21	B	192	175	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.329
C2	0.000	1.303	0.352
C3	0.000	-1.303	0.352
O4	0.765	2.125	-0.396
O5	-0.765	-2.125	-0.396
H6	-0.650	1.867	1.010
H7	0.650	-1.867	1.010
H8	1.337	1.607	-0.945
H9	-1.337	-1.607	-0.945

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3036	1.3036	2.3723	2.3723	2.0906	2.0906	2.4480	2.4480
C2	1.3036		2.6068	1.3495	3.5918	1.0826	3.3022	1.8876	3.4555
C3	1.3036	2.6068		3.5918	1.3495	3.3022	1.0826	3.4555	1.8876
O4	2.3723	1.3495	3.5918		4.5176	2.0114	4.2338	0.9472	4.3186
O5	2.3723	3.5918	1.3495	4.5176		4.2338	2.0114	4.3186	0.9472
H6	2.0906	1.0826	3.3022	2.0114	4.2338		3.9532	2.7995	4.0446
H7	2.0906	3.3022	1.0826	4.2338	2.0114	3.9532		4.0446	2.7995
H8	2.4480	1.8876	3.4555	0.9472	4.3186	2.7995	4.0446		4.1811
H9	2.4480	3.4555	1.8876	4.3186	0.9472	4.0446	2.7995	4.1811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.795	C1	C2	H6	122.082
C1	C3	O5	126.795	C1	C3	H7	122.082
C2	C1	C3	177.946	C2	O4	H8	109.300
C3	O5	H9	109.300	O4	C2	H6	111.124
O5	C3	H7	111.124

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: HF/cc-pVDZ

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	-0.199
2	C	0.138
3	C	0.138
4	O	-0.265
5	O	-0.265
6	H	0.069
7	H	0.069
8	H	0.158
9	H	0.158

	x	y	z
x	3.755	0.568	0.000
y	0.568	9.740	0.000
z	0.000	0.000	3.646

<r²>	145.419
(<r²>)^1/2	12.059