Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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M06-2X/cc-pVTZ
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1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.239 | 0.070 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HBNH | Boranimine | 1.166 |
Highest value | B4H10 | Tetraborane(10) | 1.413 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BH | Boron monohydride | 1.229 | 1 | 2 |
BH2- | boron dihydride anion | 1.203 | 1 | 2 |
1.203 | 1 | 3 | ||
BH2+ | Boron dihydride cation | 1.176 | 1 | 2 |
1.176 | 1 | 3 | ||
BH3 | boron trihydride | 1.186 | 1 | 2 |
1.186 | 1 | 3 | ||
1.186 | 1 | 4 | ||
BH4- | borohydride anion | 1.232 | 1 | 2 |
1.232 | 1 | 3 | ||
1.232 | 1 | 4 | ||
1.232 | 1 | 5 | ||
BH4 | borohydride | 1.288 | 1 | 2 |
1.288 | 1 | 3 | ||
1.178 | 1 | 4 | ||
1.178 | 1 | 5 | ||
HBO | Boron hydride oxide | 1.166 | 1 | 2 |
HBS | hydrogen boron sulfide | 1.169 | 1 | 2 |
HBBH | Diborane(2) | 1.171 | 1 | 3 |
1.171 | 2 | 4 | ||
HBNH | Boranimine | 1.166 | 1 | 3 |
CH2BH | methyleneborane | 1.169 | 2 | 5 |
HBHHBH | Diborane(4) C2V | 1.336 | 1 | 3 |
1.336 | 2 | 3 | ||
1.336 | 2 | 4 | ||
1.336 | 1 | 4 | ||
1.170 | 1 | 5 | ||
1.170 | 2 | 6 | ||
LiBH4 | Lithium borohydride | 1.190 | 2 | 3 |
1.240 | 2 | 4 | ||
1.240 | 2 | 5 | ||
1.240 | 2 | 6 | ||
B2H4 | Diborane(4) D2d | 1.193 | 1 | 3 |
1.193 | 1 | 4 | ||
1.193 | 2 | 5 | ||
1.193 | 2 | 6 | ||
BH2NH2 | Boranamine | 1.190 | 1 | 3 |
1.190 | 1 | 4 | ||
CH3BH2 | methylborane | 1.191 | 2 | 6 |
1.191 | 2 | 7 | ||
B2H6 | Diborane | 1.311 | 1 | 3 |
1.311 | 2 | 3 | ||
1.311 | 2 | 4 | ||
1.311 | 1 | 4 | ||
1.184 | 1 | 5 | ||
1.184 | 1 | 6 | ||
1.184 | 2 | 7 | ||
1.184 | 2 | 8 | ||
B2H6+ | Diborane cation | 1.247 | 1 | 3 |
1.293 | 1 | 4 | ||
1.352 | 2 | 4 | ||
1.170 | 2 | 5 | ||
1.352 | 2 | 6 | ||
1.293 | 1 | 6 | ||
1.252 | 1 | 7 | ||
1.243 | 2 | 8 | ||
BH3NH3 | borane ammonia | 1.206 | 1 | 3 |
1.206 | 1 | 4 | ||
1.206 | 1 | 5 | ||
BH3PH3 | borane phosphine | 1.201 | 1 | 3 |
1.201 | 1 | 4 | ||
1.201 | 1 | 5 | ||
BH3CO | Borane carbonyl | 1.201 | 1 | 4 |
1.201 | 1 | 5 | ||
1.201 | 1 | 6 | ||
B4H10 | Tetraborane(10) | 1.178 | 1 | 5 |
1.178 | 2 | 6 | ||
1.413 | 3 | 7 | ||
1.250 | 1 | 7 | ||
1.250 | 1 | 8 | ||
1.413 | 4 | 8 | ||
1.413 | 4 | 9 | ||
1.250 | 2 | 9 | ||
1.250 | 2 | 10 | ||
1.413 | 3 | 10 | ||
1.189 | 3 | 11 | ||
1.184 | 3 | 12 | ||
1.189 | 4 | 13 | ||
1.184 | 4 | 14 | ||
B5H9 | pentaborane9 | 1.178 | 3 | 7 |
1.178 | 4 | 8 | ||
1.178 | 5 | 9 | ||
1.178 | 6 | 10 | ||
1.338 | 4 | 11 | ||
1.338 | 3 | 11 | ||
1.338 | 4 | 12 | ||
1.338 | 5 | 12 | ||
1.338 | 5 | 13 | ||
1.338 | 6 | 13 | ||
1.338 | 6 | 14 | ||
1.338 | 3 | 14 |