Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP2=FULL/aug-cc-pVQZ
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1.16 | 1.18 | 1.20 | 1.22 | 1.24 | 1.26 | 1.28 | 1.30 | 1.32 | 1.34 | 1.36 | 1.38 | 1.40 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.234 | 0.068 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HBNH | Boranimine | 1.162 |
Highest value | B4H10 | Tetraborane(10) | 1.400 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BH | Boron monohydride | 1.220 | 1 | 2 |
BH2- | boron dihydride anion | 1.198 | 1 | 2 |
1.198 | 1 | 3 | ||
BH2+ | Boron dihydride cation | 1.166 | 1 | 2 |
1.166 | 1 | 3 | ||
BH3 | boron trihydride | 1.182 | 1 | 2 |
1.182 | 1 | 3 | ||
1.182 | 1 | 4 | ||
BH4- | borohydride anion | 1.229 | 1 | 2 |
1.229 | 1 | 3 | ||
1.229 | 1 | 4 | ||
1.229 | 1 | 5 | ||
BH4 | borohydride | 1.277 | 1 | 2 |
1.277 | 1 | 3 | ||
1.175 | 1 | 4 | ||
1.175 | 1 | 5 | ||
HBO | Boron hydride oxide | 1.163 | 1 | 2 |
HBS | hydrogen boron sulfide | 1.165 | 1 | 2 |
HBBH | Diborane(2) | 1.167 | 1 | 3 |
1.167 | 2 | 4 | ||
HBNH | Boranimine | 1.162 | 1 | 3 |
CH2BH | methyleneborane | 1.166 | 2 | 5 |
HBHHBH | Diborane(4) C2V | 1.329 | 1 | 3 |
1.329 | 1 | 4 | ||
1.166 | 1 | 5 | ||
1.329 | 2 | 3 | ||
1.329 | 2 | 4 | ||
1.166 | 2 | 6 | ||
LiBH4 | Lithium borohydride | 1.186 | 2 | 3 |
1.235 | 2 | 4 | ||
1.235 | 2 | 5 | ||
1.235 | 2 | 6 | ||
B2H4 | Diborane(4) D2d | 1.189 | 1 | 3 |
1.189 | 1 | 4 | ||
1.189 | 2 | 5 | ||
1.189 | 2 | 6 | ||
BH2NH2 | Boranamine | 1.186 | 1 | 3 |
1.186 | 1 | 4 | ||
CH3BH2 | methylborane | 1.188 | 2 | 6 |
1.188 | 2 | 7 | ||
B2H6 | Diborane | 1.303 | 1 | 3 |
1.303 | 1 | 4 | ||
1.181 | 1 | 5 | ||
1.181 | 1 | 6 | ||
1.303 | 2 | 3 | ||
1.303 | 2 | 4 | ||
1.181 | 2 | 7 | ||
1.181 | 2 | 8 | ||
B2H6+ | Diborane cation | 1.238 | 1 | 3 |
1.300 | 1 | 4 | ||
1.300 | 1 | 6 | ||
1.260 | 1 | 7 | ||
1.339 | 2 | 4 | ||
1.164 | 2 | 5 | ||
1.339 | 2 | 6 | ||
1.251 | 2 | 8 | ||
BH3NH3 | borane ammonia | 1.202 | 1 | 3 |
1.202 | 1 | 4 | ||
1.202 | 1 | 5 | ||
BH3PH3 | borane phosphine | 1.199 | 1 | 3 |
1.199 | 1 | 4 | ||
1.199 | 1 | 5 | ||
BH3CO | Borane carbonyl | 1.198 | 1 | 4 |
1.198 | 1 | 5 | ||
1.198 | 1 | 6 | ||
B4H10 | Tetraborane(10) | 1.174 | 1 | 5 |
1.247 | 1 | 7 | ||
1.247 | 1 | 8 | ||
1.174 | 2 | 6 | ||
1.247 | 2 | 9 | ||
1.247 | 2 | 10 | ||
1.400 | 3 | 7 | ||
1.400 | 3 | 10 | ||
1.188 | 3 | 11 | ||
1.182 | 3 | 12 | ||
1.400 | 4 | 8 | ||
1.400 | 4 | 9 | ||
1.188 | 4 | 13 | ||
1.182 | 4 | 14 | ||
B5H9 | pentaborane9 | 1.175 | 3 | 7 |
1.334 | 3 | 11 | ||
1.334 | 3 | 14 | ||
1.175 | 4 | 8 | ||
1.334 | 4 | 11 | ||
1.334 | 4 | 12 | ||
1.175 | 5 | 9 | ||
1.334 | 5 | 12 | ||
1.334 | 5 | 13 | ||
1.175 | 6 | 10 | ||
1.334 | 6 | 13 | ||
1.334 | 6 | 14 |