Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP=FULL/aug-cc-pVTZ
35 | |||||||||||||||||||||||||
30 | |||||||||||||||||||||||||
25 | |||||||||||||||||||||||||
20 | |||||||||||||||||||||||||
15 | |||||||||||||||||||||||||
10 | |||||||||||||||||||||||||
5 | |||||||||||||||||||||||||
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 |
---|---|
1.243 | 0.073 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HBNH | Boranimine | 1.164 |
Highest value | B4H10 | Tetraborane(10) | 1.408 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BH | Boron monohydride | 1.225 | 1 | 2 |
BH4- | borohydride anion | 1.233 | 1 | 2 |
1.233 | 1 | 3 | ||
1.233 | 1 | 4 | ||
1.233 | 1 | 5 | ||
BH4 | borohydride | 1.281 | 1 | 2 |
1.281 | 1 | 3 | ||
1.178 | 1 | 4 | ||
1.178 | 1 | 5 | ||
HBO | Boron hydride oxide | 1.165 | 1 | 2 |
HBS | hydrogen boron sulfide | 1.167 | 1 | 2 |
HBBH | Diborane(2) | 1.168 | 1 | 3 |
1.168 | 2 | 4 | ||
HBNH | Boranimine | 1.164 | 1 | 3 |
CH2BH | methyleneborane | 1.167 | 2 | 5 |
HBHHBH | Diborane(4) C2V | 1.340 | 1 | 3 |
1.340 | 2 | 3 | ||
1.340 | 2 | 4 | ||
1.340 | 1 | 4 | ||
1.167 | 1 | 5 | ||
1.167 | 2 | 6 | ||
B2H4 | Diborane(4) D2d | 1.192 | 1 | 3 |
1.192 | 1 | 4 | ||
1.192 | 2 | 5 | ||
1.192 | 2 | 6 | ||
BH2NH2 | Boranamine | 1.189 | 1 | 3 |
1.189 | 1 | 4 | ||
CH3BH2 | methylborane | 1.190 | 2 | 6 |
1.190 | 2 | 7 | ||
B2H6 | Diborane | 1.309 | 1 | 3 |
1.309 | 2 | 3 | ||
1.309 | 2 | 4 | ||
1.309 | 1 | 4 | ||
1.183 | 1 | 5 | ||
1.183 | 1 | 6 | ||
1.183 | 2 | 7 | ||
1.183 | 2 | 8 | ||
B2H6+ | Diborane cation | 1.247 | 1 | 3 |
1.282 | 1 | 4 | ||
1.359 | 2 | 4 | ||
1.170 | 2 | 5 | ||
1.359 | 2 | 6 | ||
1.282 | 1 | 6 | ||
1.252 | 1 | 7 | ||
1.228 | 2 | 8 | ||
BH3NH3 | borane ammonia | 1.205 | 1 | 3 |
1.205 | 1 | 4 | ||
1.205 | 1 | 5 | ||
BH3PH3 | borane phosphine | 1.202 | 1 | 3 |
1.202 | 1 | 4 | ||
1.202 | 1 | 5 | ||
BH3CO | Borane carbonyl | 1.202 | 1 | 4 |
1.202 | 1 | 5 | ||
1.202 | 1 | 6 | ||
B4H10 | Tetraborane(10) | 1.178 | 1 | 5 |
1.178 | 2 | 6 | ||
1.251 | 1 | 7 | ||
1.408 | 3 | 7 | ||
1.251 | 1 | 8 | ||
1.408 | 4 | 8 | ||
1.408 | 4 | 9 | ||
1.251 | 2 | 9 | ||
1.251 | 2 | 10 | ||
1.408 | 3 | 10 | ||
1.189 | 3 | 11 | ||
1.183 | 3 | 12 | ||
1.189 | 4 | 13 | ||
1.183 | 4 | 14 | ||
B5H9 | pentaborane9 | 1.177 | 3 | 7 |
1.177 | 4 | 8 | ||
1.177 | 5 | 9 | ||
1.177 | 6 | 10 | ||
1.340 | 4 | 11 | ||
1.340 | 3 | 11 | ||
1.340 | 4 | 12 | ||
1.340 | 5 | 12 | ||
1.340 | 5 | 13 | ||
1.340 | 6 | 13 | ||
1.340 | 6 | 14 | ||
1.340 | 3 | 14 |