Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3PW91/6-31G*
60 | |||||||||||||||||||||||||
50 | |||||||||||||||||||||||||
40 | |||||||||||||||||||||||||
30 | |||||||||||||||||||||||||
20 | |||||||||||||||||||||||||
10 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.244 | 0.068 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HBNH | Boranimine | 1.174 |
Highest value | B4H10 | Tetraborane(10) | 1.415 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BH | Boron monohydride | 1.250 | 1 | 2 |
BH2- | boron dihydride anion | 1.225 | 1 | 2 |
1.225 | 1 | 3 | ||
BH2 | boron dihydride | 1.195 | 1 | 2 |
1.195 | 1 | 3 | ||
BH2+ | Boron dihydride cation | 1.179 | 1 | 2 |
1.179 | 1 | 3 | ||
BH3 | boron trihydride | 1.196 | 1 | 2 |
1.196 | 1 | 3 | ||
1.196 | 1 | 4 | ||
BH4- | borohydride anion | 1.242 | 1 | 2 |
1.242 | 1 | 3 | ||
1.242 | 1 | 4 | ||
1.242 | 1 | 5 | ||
BH4 | borohydride | 1.282 | 1 | 2 |
1.282 | 1 | 3 | ||
1.189 | 1 | 4 | ||
1.189 | 1 | 5 | ||
HBO | Boron hydride oxide | 1.175 | 1 | 2 |
HBS | hydrogen boron sulfide | 1.178 | 1 | 2 |
HBBH | Diborane(2) | 1.181 | 1 | 3 |
1.181 | 2 | 4 | ||
HBNH | Boranimine | 1.174 | 1 | 3 |
CH2BH | methyleneborane | 1.179 | 2 | 5 |
HBHHBH | Diborane(4) C2V | 1.353 | 1 | 3 |
1.353 | 2 | 3 | ||
1.353 | 2 | 4 | ||
1.353 | 1 | 4 | ||
1.179 | 1 | 5 | ||
1.179 | 2 | 6 | ||
LiBH4 | Lithium borohydride | 1.200 | 2 | 3 |
1.249 | 2 | 4 | ||
1.249 | 2 | 5 | ||
1.249 | 2 | 6 | ||
B2H4 | Diborane(4) D2d | 1.203 | 1 | 3 |
1.203 | 1 | 4 | ||
1.203 | 2 | 5 | ||
1.203 | 2 | 6 | ||
BH2NH2 | Boranamine | 1.199 | 1 | 3 |
1.199 | 1 | 4 | ||
CH3BH2 | methylborane | 1.201 | 2 | 6 |
1.201 | 2 | 7 | ||
B2H6 | Diborane | 1.317 | 1 | 3 |
1.317 | 2 | 3 | ||
1.317 | 2 | 4 | ||
1.317 | 1 | 4 | ||
1.193 | 1 | 5 | ||
1.193 | 1 | 6 | ||
1.193 | 2 | 7 | ||
1.193 | 2 | 8 | ||
B2H6+ | Diborane cation | 1.248 | 1 | 3 |
1.296 | 1 | 4 | ||
1.356 | 2 | 4 | ||
1.182 | 2 | 5 | ||
1.356 | 2 | 6 | ||
1.296 | 1 | 6 | ||
1.253 | 1 | 7 | ||
1.243 | 2 | 8 | ||
BH3NH3 | borane ammonia | 1.214 | 1 | 3 |
1.214 | 1 | 4 | ||
1.214 | 1 | 5 | ||
BH3PH3 | borane phosphine | 1.211 | 1 | 3 |
1.211 | 1 | 4 | ||
1.211 | 1 | 5 | ||
BHF2 | Difluoroborane | 1.191 | 1 | 2 |
BHCl2 | Borane, dichloro- | 1.188 | 1 | 2 |
BH3CO | Borane carbonyl | 1.211 | 1 | 4 |
1.211 | 1 | 5 | ||
1.211 | 1 | 6 | ||
B4H10 | Tetraborane(10) | 1.188 | 1 | 5 |
1.188 | 2 | 6 | ||
1.415 | 3 | 7 | ||
1.261 | 1 | 7 | ||
1.261 | 1 | 8 | ||
1.415 | 4 | 8 | ||
1.415 | 4 | 9 | ||
1.261 | 2 | 9 | ||
1.261 | 2 | 10 | ||
1.415 | 3 | 10 | ||
1.199 | 3 | 11 | ||
1.194 | 3 | 12 | ||
1.199 | 4 | 13 | ||
1.194 | 4 | 14 | ||
B5H9 | pentaborane9 | 1.188 | 3 | 7 |
1.188 | 4 | 8 | ||
1.188 | 5 | 9 | ||
1.188 | 6 | 10 | ||
1.349 | 4 | 11 | ||
1.349 | 3 | 11 | ||
1.349 | 4 | 12 | ||
1.349 | 5 | 12 | ||
1.349 | 5 | 13 | ||
1.349 | 6 | 13 | ||
1.349 | 6 | 14 | ||
1.349 | 3 | 14 | ||
B3N3H6 | borazine | 1.199 | 4 | 10 |
1.199 | 5 | 11 | ||
1.199 | 6 | 12 |