![]() |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
![]() |
12 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
10 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
8 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
6 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
4 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
2 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
0 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
-0.020 | -0.015 | -0.010 | -0.005 | 0.000 | 0.005 | 0.010 | 0.015 | 0.020 | 0.025 | 0.030 | 0.035 | 0.040 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | HCO | Formyl radical | -0.016 |
Most positive difference | CH3OCl | methyl hypochlorite | 0.038 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
HCO | Formyl radical | 1.198 | -0.016 |
C3H6O3 | 1,3,5-Trioxane | 1.421 | -0.012 |
HOCO+ | Hydrocarboxyl cation | 1.140 | -0.011 |
CH3CH2O | Ethoxy radical | 1.388 | -0.010 |
C2H2O4 | Oxalic Acid | 1.336 | -0.009 |
CH3OH | Methyl alcohol | 1.427 | -0.006 |
NH2CONH2 | Urea | 1.221 | -0.006 |
FCO | Carbonyl fluoride | 1.180 | -0.006 |
CH3CHO | Acetaldehyde | 1.216 | -0.004 |
CH3OC2H5 | Ethane, methoxy- | 1.415 | -0.004 |
BH3CO | Borane carbonyl | 1.135 | -0.002 |
C2H2O2 | Ethanedial | 1.212 | -0.001 |
C3H3NO | Oxazole | 1.357 | -0.001 |
CH2CHCHO | Acrolein | 1.215 | -0.000 |
HCOOH | Formic acid | 1.202 | 0.000 |
OCSe | Carbonyl selenide | 1.159 | 0.000 |
C2H2O4 | Oxalic Acid | 1.205 | 0.001 |
OCS | Carbonyl sulfide | 1.160 | 0.002 |
CH3CH2CHO | Propanal | 1.210 | 0.002 |
CF2O | Carbonic difluoride | 1.174 | 0.002 |
CH2ClCHO | chloroacetaldehyde | 1.206 | 0.003 |
C3H3NO | Oxazole | 1.370 | 0.003 |
CO+ | carbon monoxide cation | 1.115 | 0.004 |
HCOOH | Formic acid | 1.343 | 0.004 |
CO2 | Carbon dioxide | 1.162 | 0.004 |
H2CO | Formaldehyde | 1.205 | 0.005 |
CCl2O | Phosgene | 1.177 | 0.005 |
CH2CO | Ketene | 1.162 | 0.005 |
ClCOClCO | Oxalyl chloride | 1.182 | 0.006 |
C2H4O | Ethylene oxide | 1.425 | 0.007 |
H2COO | Dioxymethyl radical | 1.272 | 0.007 |
CO | Carbon monoxide | 1.128 | 0.008 |
COBr2 | Carbonic dibromide | 1.172 | 0.008 |
CH3OC2H5 | Ethane, methoxy- | 1.407 | 0.009 |
HOCO+ | Hydrocarboxyl cation | 1.209 | 0.022 |
CH3OCl | methyl hypochlorite | 1.389 | 0.038 |