Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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mPW1PW91/STO-3G
40 | ||||||||||||||||||||||||||||
35 | ||||||||||||||||||||||||||||
30 | ||||||||||||||||||||||||||||
25 | ||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.231 | 0.088 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HBNH | Boranimine | 1.153 |
Highest value | B4H10 | Tetraborane(10) | 1.451 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BH | Boron monohydride | 1.244 | 1 | 2 |
BH2- | boron dihydride anion | 1.183 | 1 | 2 |
1.183 | 1 | 3 | ||
BH2 | boron dihydride | 1.175 | 1 | 2 |
1.175 | 1 | 3 | ||
BH2+ | Boron dihydride cation | 1.205 | 1 | 2 |
1.205 | 1 | 3 | ||
BH3 | boron trihydride | 1.172 | 1 | 2 |
1.172 | 1 | 3 | ||
1.172 | 1 | 4 | ||
BH4- | borohydride anion | 1.184 | 1 | 2 |
1.184 | 1 | 3 | ||
1.184 | 1 | 4 | ||
1.184 | 1 | 5 | ||
BH4 | borohydride | 1.197 | 1 | 2 |
1.197 | 1 | 3 | ||
1.197 | 1 | 4 | ||
1.197 | 1 | 5 | ||
HBO | Boron hydride oxide | 1.155 | 1 | 2 |
HBS | hydrogen boron sulfide | 1.157 | 1 | 2 |
HBBH | Diborane(2) | 1.161 | 1 | 3 |
1.161 | 2 | 4 | ||
HBNH | Boranimine | 1.153 | 1 | 3 |
CH2BH | methyleneborane | 1.161 | 2 | 5 |
HBHHBH | Diborane(4) C2V | 1.369 | 1 | 3 |
1.369 | 2 | 3 | ||
1.369 | 2 | 4 | ||
1.369 | 1 | 4 | ||
1.157 | 1 | 5 | ||
1.157 | 2 | 6 | ||
LiBH4 | Lithium borohydride | 1.158 | 2 | 3 |
1.239 | 2 | 4 | ||
1.239 | 2 | 5 | ||
1.239 | 2 | 6 | ||
B2H4 | Diborane(4) D2d | 1.176 | 1 | 3 |
1.176 | 1 | 4 | ||
1.176 | 2 | 5 | ||
1.176 | 2 | 6 | ||
BH2NH2 | Boranamine | 1.169 | 1 | 3 |
1.169 | 1 | 4 | ||
CH3BH2 | methylborane | 1.175 | 2 | 6 |
1.175 | 2 | 7 | ||
B2H6 | Diborane | 1.335 | 1 | 3 |
1.335 | 2 | 3 | ||
1.335 | 2 | 4 | ||
1.335 | 1 | 4 | ||
1.165 | 1 | 5 | ||
1.165 | 1 | 6 | ||
1.165 | 2 | 7 | ||
1.165 | 2 | 8 | ||
B2H6+ | Diborane cation | 1.248 | 1 | 3 |
1.310 | 1 | 4 | ||
1.415 | 2 | 4 | ||
1.181 | 2 | 5 | ||
1.415 | 2 | 6 | ||
1.310 | 1 | 6 | ||
1.242 | 1 | 7 | ||
1.220 | 2 | 8 | ||
BH3NH3 | borane ammonia | 1.172 | 1 | 3 |
1.172 | 1 | 4 | ||
1.172 | 1 | 5 | ||
BH3PH3 | borane phosphine | 1.168 | 1 | 3 |
1.168 | 1 | 4 | ||
1.168 | 1 | 5 | ||
BH3CO | Borane carbonyl | 1.178 | 1 | 4 |
1.178 | 1 | 5 | ||
1.178 | 1 | 6 | ||
B4H10 | Tetraborane(10) | 1.159 | 1 | 5 |
1.159 | 2 | 6 | ||
1.451 | 3 | 7 | ||
1.258 | 1 | 7 | ||
1.258 | 1 | 8 | ||
1.451 | 4 | 8 | ||
1.451 | 4 | 9 | ||
1.258 | 2 | 9 | ||
1.258 | 2 | 10 | ||
1.451 | 3 | 10 | ||
1.168 | 3 | 11 | ||
1.164 | 3 | 12 | ||
1.168 | 4 | 13 | ||
1.164 | 4 | 14 | ||
B5H9 | pentaborane9 | 1.160 | 3 | 7 |
1.160 | 4 | 8 | ||
1.160 | 5 | 9 | ||
1.160 | 6 | 10 | ||
1.357 | 4 | 11 | ||
1.357 | 3 | 11 | ||
1.357 | 4 | 12 | ||
1.357 | 5 | 12 | ||
1.357 | 5 | 13 | ||
1.357 | 6 | 13 | ||
1.357 | 6 | 14 | ||
1.357 | 3 | 14 | ||
B3N3H6 | borazine | 1.170 | 4 | 10 |
1.170 | 5 | 11 | ||
1.170 | 6 | 12 |