![]() |
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 |
![]() |
30 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
25 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
20 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
15 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
10 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
5 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
0 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
-0.060 | -0.050 | -0.040 | -0.030 | -0.020 | -0.010 | -0.000 | 0.010 | 0.020 | 0.030 | 0.040 | 0.050 | 0.060 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | C3H5 | Allyl radical | -0.054 |
Most positive difference | C2 | Carbon diatomic | 0.028 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
C3H5 | Allyl radical | 1.428 | -0.054 |
C2H | Ethynyl radical | 1.217 | -0.037 |
C2H3 | vinyl | 1.316 | -0.031 |
CH2CHCH3 | Propene | 1.353 | -0.019 |
CF2CCl2 | difluorodichloroethylene | 1.345 | -0.016 |
C(CN)4 | tetracyanomethane | 1.484 | -0.013 |
C4H4Se | selenophene | 1.433 | -0.013 |
C2N2 | Cyanogen | 1.389 | -0.012 |
C2H6 | Ethane | 1.536 | -0.012 |
C4H2 | Diacetylene | 1.378 | -0.011 |
CH3CH2SH | ethanethiol | 1.529 | -0.011 |
C2H2N2O | Furazan | 1.421 | -0.010 |
CH3CH2CH2CH3 | Butane | 1.531 | -0.009 |
C5H6 | Propellane | 1.525 | -0.008 |
C4H8 | cyclobutane | 1.555 | -0.008 |
C5H8 | Bicyclo[1.1.1]pentane | 1.557 | -0.006 |
C2H4 | Ethylene | 1.339 | -0.005 |
C2H4S | Thiirane | 1.484 | -0.004 |
C5H6 | Propellane | 1.596 | -0.003 |
C3H8 | Propane | 1.526 | -0.003 |
C2H2ClF | 1-chloro-1-fluoroethylene | 1.327 | -0.003 |
C4H6 | Bicyclo[1.1.0]butane | 1.498 | -0.003 |
C4H6 | Bicyclo[1.1.0]butane | 1.497 | -0.003 |
CH3CHO | Acetaldehyde | 1.501 | -0.003 |
CH3CN | Acetonitrile | 1.458 | -0.003 |
CH3CCH | propyne | 1.460 | -0.002 |
CH2CHCH2F | Allyl Fluoride | 1.333 | -0.001 |
C2H2+ | acetylene cation | 1.253 | -0.001 |
CH2CS | Thioketene | 1.314 | -0.000 |
C3H4 | cyclopropene | 1.509 | 0.000 |
C3H2O3 | vinylene carbonate | 1.331 | 0.001 |
CH2CHCH2F | Allyl Fluoride | 1.488 | 0.001 |
CH2CO | Ketene | 1.314 | 0.002 |
C3H4 | cyclopropene | 1.296 | 0.002 |
C4 | Carbon tetramer | 1.304 | 0.002 |
C3H3NO | Oxazole | 1.353 | 0.002 |
C2H4O | Ethylene oxide | 1.459 | 0.002 |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 1.511 | 0.003 |
C3H6 | Cyclopropane | 1.501 | 0.004 |
C6H6 | Trimethylenecycopropane | 1.437 | 0.004 |
CH(CN)3 | tricyanomethane | 1.460 | 0.004 |
CH3CCH | propyne | 1.207 | 0.004 |
C2H4F2 | 1,2-difluoroethane | 1.493 | 0.005 |
C6H6 | Trimethylenecycopropane | 1.330 | 0.005 |
CH2CHCH3 | Propene | 1.488 | 0.007 |
C3H4N2 | 1H-Imidazole | 1.364 | 0.007 |
HCCCl | Chloroacetylene | 1.203 | 0.007 |
C2H2 | Acetylene | 1.203 | 0.008 |
HCCBr | bromoacetylene | 1.204 | 0.008 |
C4H2 | Diacetylene | 1.205 | 0.012 |
C3O2 | Carbon suboxide | 1.251 | 0.025 |
C3 | carbon trimer | 1.277 | 0.027 |
C2 | Carbon diatomic | 1.243 | 0.028 |