Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP3/Def2TZVPP
16 | ||||||||||||||||||||||||||||||||||
14 | ||||||||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.05 | 1.10 | 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 |
---|---|
1.300 | 0.112 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CO+ | carbon monoxide cation | 1.089 |
Highest value | C2H2O | Oxirene | 1.485 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO+ | carbon monoxide cation | 1.089 | 1 | 2 |
HCO- | formyl anion | 1.233 | 1 | 3 |
H2CO- | formaldehyde anion | 1.293 | 1 | 2 |
H2CO | Formaldehyde | 1.198 | 1 | 2 |
H2CO+ | formaldehyde cation | 1.197 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.407 | 1 | 2 |
NCO | isocyanato radical | 1.157 | 2 | 3 |
OCS | Carbonyl sulfide | 1.146 | 1 | 2 |
OCSe | Carbonyl selenide | 1.142 | 1 | 2 |
HOCO | Hydrocarboxyl radical | 1.335 | 1 | 2 |
1.168 | 1 | 3 | ||
HCCO | ketenyl radical | 1.157 | 1 | 3 |
HCOOH | Formic acid | 1.343 | 1 | 2 |
1.185 | 1 | 3 | ||
C2H2O | Oxirene | 1.485 | 1 | 2 |
1.485 | 1 | 3 | ||
CH2CO | Ketene | 1.153 | 2 | 3 |
HOCHNH | hydroxymethylimine | 1.349 | 1 | 2 |
CH2COH+ | ketene, protonated | 1.220 | 2 | 3 |
CH2FOH | fluoromethanol | 1.374 | 1 | 3 |
CH3CHO | Acetaldehyde | 1.200 | 1 | 3 |
CH3CHO+ | acetaldehyde cation | 1.206 | 1 | 3 |
C2H4O | Ethylene oxide | 1.419 | 1 | 2 |
1.419 | 1 | 3 | ||
C2H4O+ | ethylene oxide cation | 1.481 | 1 | 2 |
1.481 | 1 | 3 | ||
NH2CHOH+ | Formamide, O-protonated | 1.280 | 1 | 2 |
NH2CH2OH | aminomethanol | 1.418 | 2 | 3 |
CF2O+ | Carbonic difluoride cation | 1.266 | 1 | 2 |
C3H2O | Propadienal | 1.157 | 3 | 4 |
HOCH2CN | cyanomethanol | 1.404 | 1 | 3 |
CH3NCO | methylisocyante | 1.164 | 3 | 4 |
CH3C(OH)=NH | Ethaninidic acid | 1.349 | 1 | 4 |
CH2FCH2OH | 2-fluoroethanol | 1.410 | 1 | 3 |
CH3CH2CHO | Propanal | 1.200 | 3 | 4 |
C3O2 | Carbon suboxide | 1.149 | 2 | 4 |
1.149 | 3 | 5 | ||
CHOOCHO | diformyl ether | 1.180 | 2 | 4 |
1.180 | 3 | 5 | ||
1.364 | 1 | 2 | ||
1.364 | 1 | 3 | ||
CHCl2CHO | dichloroacetaldehyde | 1.190 | 2 | 6 |
C3H3NO | Isoxazole | 1.338 | 3 | 5 |
HCOOC2H5 | Ethyl formate | 1.194 | 4 | 5 |
1.436 | 2 | 3 | ||
1.330 | 3 | 4 | ||
C4H10O | Methyl propyl ether | 1.404 | 1 | 2 |
1.407 | 2 | 3 | ||
C3H2O3 | vinylene carbonate | 1.179 | 1 | 2 |
1.357 | 1 | 3 | ||
1.357 | 1 | 4 | ||
1.378 | 3 | 5 | ||
1.378 | 4 | 6 | ||
C4H6O2 | γ–Butyrolactone | 1.352 | 1 | 5 |
1.189 | 1 | 6 | ||
1.431 | 4 | 5 | ||
C3H6O3 | 1,3,5-Trioxane | 1.400 | 1 | 4 |
1.400 | 1 | 5 | ||
1.400 | 2 | 4 | ||
1.400 | 2 | 6 | ||
1.400 | 3 | 5 | ||
1.400 | 3 | 6 | ||
C5H10O | 3-Pentanone | 1.204 | 1 | 2 |