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 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.858 | 0.703 |
ONNO | NO dimer | rNN | 2.236 | 1.701 | -0.535 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.088 | -0.442 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.521 | 0.432 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.521 | 0.429 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.532 | 0.377 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.494 | 0.364 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.402 | 0.303 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.521 | -0.299 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.821 | 0.293 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.309 | 0.232 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.113 | 0.215 |
S3 | Sulfur trimer | rSS | 1.917 | 2.081 | 0.164 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.978 | -0.100 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.075 | -0.080 |
PS | phosphorus sulfide | rPS | 1.900 | 1.831 | -0.069 |
HCF | Fluoromethylene | rCH | 1.138 | 1.080 | -0.058 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.304 | 0.051 |
CH3CSNH2 | Ethanethioamide | rHN | 1.050 | 0.999 | -0.051 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.644 | 0.050 |