| |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Geometry > Calculated geometry > One type of bond | |
PBEPBE/6-311+G(3df,2pd)
| 50 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||
| 40 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||
| 30 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||
| 20 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||
| 10 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||
| 0 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||
| 1.00 | 1.50 | 2.00 | 2.50 | 3.00 | 3.50 | 4.00 | 4.50 | 5.00 | ||||||||||||||||||||
| bond lengths (Å) | ||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.156 | 0.409 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | C2H2 | Acetylene | 1.071 |
| Highest value | H2OHCOOH | Water formic acid dimer 1 | 4.044 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| CH4 | Methane | 1.096 | 1 | 2 |
| 1.096 | 1 | 3 | ||
| 1.096 | 1 | 4 | ||
| 1.096 | 1 | 5 | ||
| C2H2 | Acetylene | 1.071 | 1 | 3 |
| 1.071 | 2 | 4 | ||
| H2CO | Formaldehyde | 1.118 | 2 | 3 |
| 1.118 | 2 | 4 | ||
| C2H4 | Ethylene | 1.091 | 1 | 3 |
| 1.091 | 1 | 4 | ||
| 1.091 | 2 | 5 | ||
| 1.091 | 2 | 6 | ||
| C2H6 | Ethane | 1.099 | 1 | 3 |
| 1.099 | 1 | 4 | ||
| 1.099 | 1 | 5 | ||
| 1.099 | 2 | 6 | ||
| 1.099 | 2 | 7 | ||
| 1.099 | 2 | 8 | ||
| HCOOH | Formic acid | 1.107 | 1 | 4 |
| NHCHNH2 | aminomethanimine | 1.104 | 1 | 4 |
| H2OH2CO | water formaldehyde dimer | 1.113 | 5 | 6 |
| 1.114 | 5 | 7 | ||
| C3H6 | Cyclopropane | 1.089 | 1 | 4 |
| 1.089 | 2 | 5 | ||
| 1.089 | 3 | 6 | ||
| 1.089 | 1 | 7 | ||
| 1.089 | 2 | 8 | ||
| 1.089 | 3 | 9 | ||
| CH2CHCH3 | Propene | 1.093 | 3 | 4 |
| 1.090 | 3 | 5 | ||
| 1.095 | 2 | 6 | ||
| 1.098 | 1 | 7 | ||
| 1.101 | 1 | 8 | ||
| 1.101 | 1 | 9 | ||
| H2OCH3OH | water methanol dimer | 1.101 | 6 | 7 |
| 1.096 | 6 | 8 | ||
| 1.101 | 6 | 9 | ||
| CH3OHH2O | methanol water dimer | 1.098 | 4 | 7 |
| 1.105 | 4 | 8 | ||
| 1.105 | 4 | 9 | ||
| HCOOHH2O | Formic acid water dimer | 1.106 | 4 | 6 |
| H2OHCOOH | Water formic acid dimer 1 | 4.044 | 6 | 8 |
| H2OHCOOH | Water formic acid dimer 2 | 1.104 | 5 | 7 |
| H2OCH3OCH3 | water dimethylether dimer | 1.104 | 4 | 7 |
| 1.096 | 4 | 8 | ||
| 1.104 | 4 | 9 | ||
| 1.096 | 5 | 10 | ||
| 1.104 | 5 | 11 | ||
| 1.104 | 5 | 12 | ||
| HCONH2CN2H4 | formamide aminomethanimine dimer | 1.113 | 4 | 10 |
| 1.102 | 6 | 12 |