Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name | Bond type | Bond Length (Å) | ||
---|---|---|---|---|---|
Experimental | Calculated | Difference | |||
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.822 | 0.727 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.852 | 0.697 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.624 | 0.469 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.622 | 0.467 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.092 | -0.438 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.522 | 0.433 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.522 | 0.430 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.513 | 0.420 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.501 | 0.408 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.229 | 0.407 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.494 | 0.364 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.409 | 0.310 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.522 | -0.298 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.822 | 0.294 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.311 | 0.234 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.118 | 0.220 |
S3 | Sulfur trimer | rSS | 1.917 | 2.086 | 0.169 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.111 | -0.101 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.111 | -0.101 |
SiP | Silicon monophosphide | rSiP | 2.078 | 2.002 | -0.075 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.322 | 0.069 |
PS | phosphorus sulfide | rPS | 1.900 | 1.835 | -0.065 |
GeO | Germanium monoxide | rOGe | 1.625 | 1.689 | 0.064 |
FSN | Thiazyl fluoride | rFS | 1.643 | 1.697 | 0.054 |
HCF | Fluoromethylene | rCH | 1.138 | 1.085 | -0.053 |
C3H5 | Allyl radical | rCC | 1.428 | 1.377 | -0.051 |