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 | 1.821 | 0.726 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.905 | 0.604 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.522 | 0.433 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.522 | 0.430 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.522 | -0.298 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.821 | 0.293 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.311 | 0.234 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.959 | -0.119 |
F2+ | flourine diatomic cation | rFF | 1.322 | 1.211 | -0.111 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.676 | 0.083 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.180 | 0.082 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.180 | 0.082 |
KH | Potassium hydride | rKH | 2.243 | 2.322 | 0.080 |
CrH | Chromium hydride | rHCr | 1.655 | 1.729 | 0.074 |
SO | Sulfur monoxide | rOS | 1.500 | 1.434 | -0.066 |
SO | Sulfur monoxide | rOS | 1.500 | 1.434 | -0.066 |
HCF | Fluoromethylene | rCH | 1.138 | 1.074 | -0.064 |
TeO | Tellurium monoxide | rOTe | 1.825 | 1.761 | -0.064 |
HNO | Nitrosyl hydride | rNH | 1.090 | 1.030 | -0.060 |
SO | Sulfur monoxide | rOS | 1.500 | 1.442 | -0.058 |
SO | Sulfur monoxide | rOS | 1.500 | 1.442 | -0.058 |
ZnCN | Zinc monocyanide | rCZn | 1.950 | 2.005 | 0.055 |
SeO | Selenium monoxide | rSeO | 1.639 | 1.585 | -0.055 |
SO+ | sulfur monoxide cation | rOS | 1.424 | 1.373 | -0.051 |