Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.020 | -0.010 | 0.000 | 0.010 | 0.020 | 0.030 | 0.040 | 0.050 | 0.060 | 0.070 | 0.080 | 0.090 | 0.100 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | CH2CHCH2F | Allyl Fluoride | -0.018 |
Most positive difference | CH2CHCH2F | Allyl Fluoride | 0.045 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
CH2CHCH2F | Allyl Fluoride | 1.120 | -0.018 |
CH3CSNH2 | Ethanethioamide | 1.102 | -0.006 |
CH2CHCH2F | Allyl Fluoride | 1.090 | 0.003 |
CH2CHCH2F | Allyl Fluoride | 1.090 | 0.006 |
H2CSe | Selenoformaldehyde | 1.090 | 0.006 |
C2H2N2O | Furazan | 1.076 | 0.011 |
CH3SSH | Hydrogen methyl disulfide | 1.087 | 0.013 |
CH3SSH | Hydrogen methyl disulfide | 1.087 | 0.013 |
CH3SSH | Hydrogen methyl disulfide | 1.089 | 0.014 |
CH2CHCH2F | Allyl Fluoride | 1.050 | 0.045 |