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 | |||
C3H3NO | Isoxazole | rCH | 1.075 | 1.429 | 0.354 |
C2H4O3 | trioxolane124 | rCN | 1.303 | 2.155 | 0.852 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.087 | -0.443 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.391 | 0.292 |
ZnS | Zinc sulfide | rSZn | 2.046 | 2.213 | 0.167 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.178 | 3.093 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.410 | 2.323 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.246 | 0.770 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.810 | 0.723 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.765 | 0.667 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.752 | 0.654 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.084 | -0.431 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.498 | 0.428 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.499 | 0.199 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.644 | 0.437 |
CuCl | Copper monochloride | rCuCl | 2.051 | 2.183 | 0.132 |
F2+ | flourine diatomic cation | rFF | 1.322 | 1.210 | -0.112 |
FNO | Nitrosyl fluoride | rNF | 1.512 | 1.382 | -0.130 |
FNO3 | Fluorine nitrate | rNO | 1.507 | 1.387 | -0.120 |
FNO2 | Nitryl fluoride | rNF | 1.467 | 1.339 | -0.128 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.588 | -0.194 |
N2O3 | Dinitrogen trioxide | rNN | 1.864 | 1.590 | -0.274 |
LiK | Lithium Potassium | rLiK | 3.270 | 3.509 | 0.239 |
VO | Vanadium monoxide | rVO | 1.589 | 1.701 | 0.112 |
NaK | Sodium Potassium | rNaK | 3.589 | 3.690 | 0.101 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.305 | -0.145 |
Ne2 | Neon diatomic | rNeNe | 3.100 | 2.894 | -0.206 |
Cu2 | Copper diatomic | rCuCu | 2.220 | 2.374 | 0.154 |
NaLi | lithium sodium | rLiNa | 2.889 | 3.001 | 0.112 |
NaO | sodium monoxide | rONa | 2.052 | 1.936 | -0.115 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.920 | 1.162 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.486 | 0.166 |
SeO3 | selenium trioxide | rSeO | 1.688 | 1.558 | -0.130 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.278 | 0.238 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.077 | -0.163 |
HSSSH | trisulfane | rHS | 1.344 | 2.073 | 0.729 |
Li2 | Lithium diatomic | rLiLi | 2.673 | 2.784 | 0.111 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 6.389 | 3.929 |
S4 | Sulfur tetramer | rSS | 2.155 | 1.996 | -0.159 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.262 | -0.138 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.102 | -0.118 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.194 | 0.116 |
K2 | Potassium diatomic | rKK | 3.905 | 4.198 | 0.293 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 6.960 | 3.069 |