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	hartrees
Energy at 0K	-266.904783
Energy at 298.15K	-266.908821
HF Energy	-266.904783
Nuclear repulsion energy	151.641314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3651	3627	21.67
2	A	3084	3064	5.69
3	A	1453	1443	25.53
4	A	1250	1242	0.46
5	A	1180	1172	24.51
6	A	917	911	74.26
7	A	893	887	16.32
8	A	536	532	89.23
9	A	491	488	0.24
10	A	321	319	14.03
11	A	122	121	0.00
12	B	3652	3628	28.39
13	B	3082	3062	11.46
14	B	1980	1967	377.88
15	B	1351	1342	63.26
16	B	1217	1209	1.54
17	B	1059	1052	546.91
18	B	834	828	17.27
19	B	606	602	48.32
20	B	501	498	74.40
21	B	146	145	0.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.313
C2	0.000	1.314	0.359
C3	0.000	-1.314	0.359
O4	0.780	2.162	-0.394
O5	-0.780	-2.162	-0.394
H6	-0.652	1.891	1.020
H7	0.652	-1.891	1.020
H8	1.356	1.612	-0.957
H9	-1.356	-1.612	-0.957

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3150	1.3150	2.4050	2.4050	2.1217	2.1217	2.4600	2.4600
C2	1.3150		2.6284	1.3767	3.6416	1.0931	3.3371	1.9130	3.4836
C3	1.3150	2.6284		3.6416	1.3767	3.3371	1.0931	3.4836	1.9130
O4	2.4050	1.3767	3.6416		4.5975	2.0309	4.2950	0.9750	4.3737
O5	2.4050	3.6416	1.3767	4.5975		4.2950	2.0309	4.3737	0.9750
H6	2.1217	1.0931	3.3371	2.0309	4.2950		4.0007	2.8316	4.0841
H7	2.1217	3.3371	1.0931	4.2950	2.0309	4.0007		4.0841	2.8316
H8	2.4600	1.9130	3.4836	0.9750	4.3737	2.8316	4.0841		4.2138
H9	2.4600	3.4836	1.9130	4.3737	0.9750	4.0841	2.8316	4.2138

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.617	C1	C2	H6	123.280
C1	C3	O5	126.617	C1	C3	H7	123.280
C2	C1	C3	175.989	C2	O4	H8	107.643
C3	O5	H9	107.643	O4	C2	H6	110.101
O5	C3	H7	110.101

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: PBEPBE/aug-cc-pVTZ

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	0.513
2	C	-0.423
3	C	-0.423
4	O	-0.305
5	O	-0.305
6	H	0.328
7	H	0.328
8	H	0.144
9	H	0.144

	x	y	z
x	6.406	1.226	0.000
y	1.226	12.492	0.000
z	0.000	0.000	6.099

<r²>	149.448
(<r²>)^1/2	12.225