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 | |||
ONNO | NO dimer | rNN | 2.236 | 3.734 | 1.498 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.825 | 0.730 |
HSSSH | trisulfane | rHS | 1.344 | 2.067 | 0.724 |
HSSSH | trisulfane | rHS | 1.344 | 2.067 | 0.724 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.857 | 0.702 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.000 | -0.460 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.607 | 0.452 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.607 | 0.452 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.518 | 0.429 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.518 | 0.426 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.509 | 0.416 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.498 | 0.405 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.067 | -0.383 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.067 | -0.383 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.067 | -0.383 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.067 | -0.383 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.489 | 0.359 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.074 | -0.326 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.074 | -0.326 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.074 | -0.326 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.518 | -0.302 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.825 | 0.297 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.200 | -0.250 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.200 | -0.250 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.200 | -0.250 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.200 | -0.250 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.307 | 0.230 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.663 | -0.228 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.122 | 0.224 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.208 | -0.192 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.208 | -0.192 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.208 | -0.192 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.208 | -0.192 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.208 | -0.192 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.208 | -0.192 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.074 | -0.186 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.074 | -0.186 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.074 | -0.186 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.067 | -0.183 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.067 | -0.183 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.067 | -0.183 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.067 | -0.183 |
S3 | Sulfur trimer | rSS | 1.917 | 2.092 | 0.175 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.067 | -0.173 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.067 | -0.173 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.067 | -0.173 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.067 | -0.173 |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | rCF | 1.359 | 1.514 | 0.155 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.074 | -0.146 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.074 | -0.146 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.074 | -0.146 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.109 | -0.103 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.109 | -0.103 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.109 | -0.103 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.109 | -0.103 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.364 | -0.096 |
VO | Vanadium monoxide | rVO | 1.589 | 1.494 | -0.096 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.415 | 0.095 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.200 | 0.090 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.200 | 0.090 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.200 | 0.090 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.200 | 0.090 |
GaCl3 | Gallium trichloride | rClGa | 2.180 | 2.101 | -0.079 |
SiP | Silicon monophosphide | rSiP | 2.078 | 2.001 | -0.076 |
C2 | Carbon diatomic | rCC | 1.243 | 1.317 | 0.075 |
B4H10 | Tetraborane(10) | rHB | 1.484 | 1.410 | -0.074 |
FNO2 | Nitryl fluoride | rNF | 1.467 | 1.541 | 0.074 |
B2 | Boron diatomic | rBB | 1.590 | 1.516 | -0.074 |
ScO | Scandium monoxide | rOSc | 1.668 | 1.739 | 0.071 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.318 | 0.065 |
B4H10 | Tetraborane(10) | rHB | 1.315 | 1.252 | -0.063 |
FSN | Thiazyl fluoride | rFS | 1.643 | 1.705 | 0.062 |
CH3CHNOH | Acetaldoxime | rCC | 1.550 | 1.491 | -0.059 |
HCF | Fluoromethylene | rCH | 1.138 | 1.079 | -0.059 |
AsN | Arsenic mononitride | rNAs | 1.618 | 1.675 | 0.057 |
GeO | Germanium monoxide | rOGe | 1.625 | 1.680 | 0.055 |
GaO | Gallium monoxide | rOGa | 1.743 | 1.688 | -0.055 |
C3H5 | Allyl radical | rCC | 1.428 | 1.374 | -0.054 |
BH | Boron monohydride | rBH | 1.232 | 1.180 | -0.052 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.208 | -0.052 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.208 | -0.052 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.208 | -0.052 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.208 | -0.052 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.208 | -0.052 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.208 | -0.052 |
Ne2+ | Neon diatomic cation | rNeNe | 1.765 | 1.713 | -0.052 |
BeCl2 | Beryllium chloride | rBeCl | 1.750 | 1.800 | 0.050 |