{
"ark": "ark:/c7614/q48g8g63r",
"cas": null,
"chemspider_id": "",
"doi": "10.17614/Q48G8G63R",
"elements": [
"H",
"B"
],
"exact mass": 77.14190775,
"formula": "B6H11",
"inchi": "InChI=1S/B4H6.B2H4/c1-3-4-2;1-2/h3-4H,1-2H2;1H,2H3\n",
"inchikey": "CVOBWJYMPYVIHA-UHFFFAOYSA-N",
"iupac_name": "(Z)-boranyl(boranylboranuidylidene)boranuide; λ2-boranylboranuide",
"molecular mass": 75.9533,
"name": "(Z)-boranyl(boranylboranuidylidene)boranuide; λ2-boranylboranuide",
"pm7": {
"alpha": [
"60.030111",
"0.736819",
"0.250316",
"0.736819",
"63.642415",
"2.461255",
"0.250316",
"2.461255",
"39.497582"
],
"dipole": [
"-3.511",
"0.538",
"-1.300"
],
"dipoleMoment": 3.782,
"heatOfFormation": 100.57982,
"homo": -9.838,
"lumo": -2.782,
"orbitals": [
"-22.90846",
"-18.89391",
"-18.01179",
"-15.49726",
"-15.32198",
"-14.65881",
"-14.27923",
"-12.79480",
"-12.76069",
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"0.52059",
"0.57113",
"1.29426",
"1.42961",
"1.56856",
"1.74786",
"1.86917",
"2.01296",
"2.16273",
"5.09585",
"5.42773",
"5.48471",
"5.69714",
"6.54056",
"6.65671"
],
"polarizability": 8.059516,
"rotational": [
"0.16596513",
"0.16571743",
"0.10024386"
],
"surfaceArea": 131.66,
"volume": 125.79
},
"pointGroup": "C1",
"pubchem_cid": "",
"shortdoi": "10/f3c9wd",
"smiles": "B/[BH]=[BH]\\B.B[BH3]",
"synonyms": "",
"tags": [],
"wiki": ""
}