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 | |||
H2ONH3 | Water Ammonia Dimer | rNH | 2.983 | 1.957 | -1.026 |
C2H6O2S | Dimethyl sulfone | rSO | 1.431 | 1.585 | 0.154 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.426 | 0.351 |
C2H4O3 | trioxolane124 | rCN | 1.303 | 2.236 | 0.933 |
C2H4S | Thiirane | rCS | 1.815 | 1.917 | 0.102 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.094 | -0.436 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.443 | 0.344 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.039 | 0.217 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.195 | 3.110 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.421 | 2.334 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.263 | 0.787 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.832 | 0.745 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.779 | 0.681 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.763 | 0.665 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.525 | 0.455 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.087 | -0.428 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.525 | 0.225 |
SiH2Cl2 | dichlorosilane | rSiCl | 2.033 | 2.153 | 0.120 |
Br2 | Bromine diatomic | rBrBr | 2.281 | 2.450 | 0.169 |
SF4 | Sulfur tetrafluoride | rSF | 1.545 | 1.667 | 0.122 |
IBr | Iodine monobromide | rBrI | 2.469 | 2.645 | 0.176 |
ClF | Chlorine monofluoride | rFCl | 1.628 | 1.736 | 0.108 |
ICl | Iodine monochloride | rClI | 2.321 | 2.495 | 0.174 |
He2+ | helium diatomic cation | rHeHe | 1.081 | 1.229 | 0.148 |
Ne2 | Neon diatomic | rNeNe | 3.100 | 3.316 | 0.216 |
PS | phosphorus sulfide | rPS | 1.900 | 2.016 | 0.116 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.017 | 0.259 |
S3 | Sulfur trimer | rSS | 1.917 | 2.105 | 0.188 |
BrCl | Bromine monochloride | rClBr | 2.136 | 2.327 | 0.191 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.654 | 0.194 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.199 | -0.201 |
S2 | Sulfur diatomic | rSS | 1.889 | 2.059 | 0.170 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.447 | 0.146 |
ZnCN | Zinc monocyanide | rCZn | 1.950 | 1.830 | -0.119 |