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 | |||
Ar2 | Argon diatomic | rArAr | 3.758 | 4.146 | 0.388 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.139 | -0.311 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.139 | -0.311 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.139 | -0.311 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.139 | -0.311 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.141 | -0.259 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.141 | -0.259 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.141 | -0.259 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.506 | 0.186 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.279 | -0.171 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.279 | -0.171 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.279 | -0.171 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.279 | -0.171 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.279 | 0.169 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.279 | 0.169 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.279 | 0.169 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.279 | 0.169 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.268 | -0.132 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.268 | -0.132 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.268 | -0.132 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.268 | -0.132 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.268 | -0.132 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.268 | -0.132 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.141 | -0.119 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.141 | -0.119 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.141 | -0.119 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.139 | -0.111 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.139 | -0.111 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.139 | -0.111 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.139 | -0.111 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.139 | -0.101 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.139 | -0.101 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.139 | -0.101 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.139 | -0.101 |
C2 | Carbon diatomic | rCC | 1.243 | 1.341 | 0.098 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.119 | -0.094 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.119 | -0.094 |
VO | Vanadium monoxide | rVO | 1.589 | 1.682 | 0.093 |
FSN | Thiazyl fluoride | rFS | 1.643 | 1.727 | 0.084 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.141 | -0.079 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.141 | -0.079 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.141 | -0.079 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.395 | 0.078 |
B2 | Boron diatomic | rBB | 1.590 | 1.660 | 0.070 |
SiF+ | silicon monofluoride cation | rFSi | 1.527 | 1.596 | 0.069 |
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.057 | 0.069 |
PO | Phosphorus monoxide | rPO | 1.476 | 1.541 | 0.065 |
SiF | silicon monofluoride | rSiF | 1.604 | 1.668 | 0.063 |
LiCl | lithium chloride | rLiCl | 2.021 | 2.083 | 0.063 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.590 | 0.060 |
LiS | Lithium monosulfide | rLiS | 2.150 | 2.209 | 0.059 |
SF | Monosulfur monofluoride | rSF | 1.599 | 1.658 | 0.059 |
CFCl | chlorofluoromethylene | rCCl | 1.714 | 1.773 | 0.059 |
S3 | Sulfur trimer | rSS | 1.917 | 1.975 | 0.058 |
H2S2 | Disulfane | rSS | 2.056 | 2.112 | 0.055 |
HCNO | fulminic acid | rCH | 1.027 | 1.081 | 0.054 |
BH3CO | Borane carbonyl | rBC | 1.534 | 1.586 | 0.052 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.484 | 0.051 |
F2 | Fluorine diatomic | rFF | 1.412 | 1.463 | 0.051 |
S2 | Sulfur diatomic | rSS | 1.889 | 1.940 | 0.051 |