Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD=FULL/aug-cc-pVTZ
16 | ||||||||||||||||||||||||||||||||||
14 | ||||||||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.16 | 1.18 | 1.20 | 1.22 | 1.24 | 1.26 | 1.28 | 1.30 | 1.32 | 1.34 | 1.36 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.215 | 0.051 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HBNH | Boranimine | 1.166 |
Highest value | HBHHBH | Diborane(4) C2V | 1.338 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BH | Boron monohydride | 1.222 | 1 | 2 |
BH2- | boron dihydride anion | 1.196 | 1 | 2 |
1.196 | 1 | 3 | ||
BH2+ | Boron dihydride cation | 1.166 | 1 | 2 |
1.166 | 1 | 3 | ||
BH3 | boron trihydride | 1.184 | 1 | 2 |
1.184 | 1 | 3 | ||
1.184 | 1 | 4 | ||
BH4- | borohydride anion | 1.233 | 1 | 2 |
1.233 | 1 | 3 | ||
1.233 | 1 | 4 | ||
1.233 | 1 | 5 | ||
BH4 | borohydride | 1.280 | 1 | 2 |
1.280 | 1 | 3 | ||
1.177 | 1 | 4 | ||
1.177 | 1 | 5 | ||
HBO | Boron hydride oxide | 1.166 | 1 | 2 |
HBS | hydrogen boron sulfide | 1.166 | 1 | 2 |
HBBH | Diborane(2) | 1.168 | 1 | 3 |
1.168 | 2 | 4 | ||
HBNH | Boranimine | 1.166 | 1 | 3 |
CH2BH | methyleneborane | 1.167 | 2 | 5 |
HBHHBH | Diborane(4) C2V | 1.338 | 1 | 3 |
1.338 | 1 | 4 | ||
1.168 | 1 | 5 | ||
1.338 | 2 | 3 | ||
1.338 | 2 | 4 | ||
1.168 | 2 | 6 | ||
LiBH4 | Lithium borohydride | 1.189 | 2 | 3 |
1.239 | 2 | 4 | ||
1.239 | 2 | 5 | ||
1.239 | 2 | 6 | ||
B2H4 | Diborane(4) D2d | 1.191 | 1 | 3 |
1.191 | 1 | 4 | ||
1.191 | 2 | 5 | ||
1.191 | 2 | 6 | ||
BH2NH2 | Boranamine | 1.189 | 1 | 3 |
1.189 | 1 | 4 | ||
CH3BH2 | methylborane | 1.189 | 2 | 6 |
1.189 | 2 | 7 | ||
B2H6 | Diborane | 1.307 | 1 | 3 |
1.307 | 1 | 4 | ||
1.183 | 1 | 5 | ||
1.183 | 1 | 6 | ||
1.307 | 2 | 3 | ||
1.307 | 2 | 4 | ||
1.183 | 2 | 7 | ||
1.183 | 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 | 1.200 | 1 | 4 |
1.200 | 1 | 5 | ||
1.200 | 1 | 6 |