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 | |||
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.202 | 3.117 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.404 | 2.317 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.248 | 0.772 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.824 | 0.737 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.817 | 0.722 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.814 | 0.719 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.829 | 0.674 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.770 | 0.672 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.753 | 0.655 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.012 | -0.448 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.506 | 0.436 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.585 | 0.430 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.085 | -0.430 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.584 | 0.429 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.518 | 0.429 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.516 | 0.427 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.518 | 0.426 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.516 | 0.424 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.509 | 0.416 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.036 | -0.414 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.036 | -0.414 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.036 | -0.414 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.036 | -0.414 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.497 | 0.404 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.489 | 0.359 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.486 | 0.356 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.051 | -0.349 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.051 | -0.349 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.051 | -0.349 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.409 | 0.334 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.429 | 0.319 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.429 | 0.319 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.429 | 0.319 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.429 | 0.319 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.516 | -0.304 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.518 | -0.302 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 4.188 | 0.297 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.817 | 0.289 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.814 | 0.286 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.733 | 0.273 |
ONNO | NO dimer | rNN | 2.236 | 1.977 | -0.259 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.463 | -0.238 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.984 | -0.231 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.304 | 0.227 |
B2 | Boron diatomic | rBB | 1.590 | 1.375 | -0.215 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.036 | -0.214 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.036 | -0.214 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.036 | -0.214 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.036 | -0.214 |
Si2H2 | disilyne | rSiH | 1.668 | 1.457 | -0.211 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.190 | -0.210 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.190 | -0.210 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.190 | -0.210 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.190 | -0.210 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.190 | -0.210 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.190 | -0.210 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.051 | -0.209 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.051 | -0.209 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.051 | -0.209 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.508 | 0.208 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.102 | 0.204 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.036 | -0.204 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.036 | -0.204 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.036 | -0.204 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.036 | -0.204 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.429 | 0.189 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.429 | 0.189 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.429 | 0.189 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.429 | 0.189 |
Si2H2 | disilyne | rSiH | 1.668 | 1.482 | -0.186 |
Si2 | Silicon diatomic | rSiSi | 2.246 | 2.066 | -0.180 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.429 | 0.179 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.429 | 0.179 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.429 | 0.179 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.429 | 0.179 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 4.064 | 0.174 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.051 | -0.169 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.051 | -0.169 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.051 | -0.169 |
S3 | Sulfur trimer | rSS | 1.917 | 2.074 | 0.157 |
FO | Oxygen monofluoride | rFO | 1.354 | 1.499 | 0.145 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.094 | -0.121 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.214 | 0.117 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.214 | 0.117 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.870 | 0.112 |
BC | boron monocarbide | rBC | 1.491 | 1.382 | -0.109 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.110 | -0.102 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.110 | -0.102 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.110 | -0.102 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.110 | -0.102 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.110 | -0.102 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.110 | -0.102 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.110 | -0.102 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.110 | -0.102 |
CaO | Calcium monoxide | rOCa | 1.822 | 1.922 | 0.100 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.119 | -0.097 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.176 | 0.097 |
VO | Vanadium monoxide | rVO | 1.589 | 1.495 | -0.095 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.173 | 0.094 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.988 | -0.089 |
Ne2 | Neon diatomic | rNeNe | 3.100 | 3.185 | 0.085 |
GaCl3 | Gallium trichloride | rClGa | 2.180 | 2.095 | -0.085 |
NS | Mononitrogen monosulfide | rNS | 1.497 | 1.412 | -0.085 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.972 | 0.083 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.972 | 0.083 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.398 | 0.078 |
B4H10 | Tetraborane(10) | rHB | 1.484 | 1.408 | -0.076 |
PS | phosphorus sulfide | rPS | 1.900 | 1.825 | -0.075 |
B2 | Boron diatomic | rBB | 1.590 | 1.516 | -0.074 |
B2 | Boron diatomic | rBB | 1.590 | 1.516 | -0.074 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.036 | -0.074 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.036 | -0.074 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.036 | -0.074 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.036 | -0.074 |
Li2 | Lithium diatomic | rLiLi | 2.673 | 2.746 | 0.073 |
Li2 | Lithium diatomic | rLiLi | 2.673 | 2.746 | 0.073 |
C2 | Carbon diatomic | rCC | 1.243 | 1.313 | 0.070 |
C2 | Carbon diatomic | rCC | 1.243 | 1.313 | 0.070 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.190 | -0.070 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.190 | -0.070 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.190 | -0.070 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.190 | -0.070 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.190 | -0.070 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.190 | -0.070 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.662 | 0.068 |
NaF | sodium fluoride | rNaF | 1.926 | 1.994 | 0.068 |
NaF | sodium fluoride | rNaF | 1.926 | 1.994 | 0.068 |
ScF | Scandium monofluoride | rFSc | 1.788 | 1.853 | 0.065 |
B4H10 | Tetraborane(10) | rHB | 1.315 | 1.251 | -0.064 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.316 | 0.063 |
GaO | Gallium monoxide | rOGa | 1.743 | 1.680 | -0.063 |
GaO | Gallium monoxide | rOGa | 1.743 | 1.680 | -0.063 |
BrO+ | Bromine monoxide cation | rOBr | 1.635 | 1.576 | -0.059 |
C3H5 | Allyl radical | rCC | 1.428 | 1.370 | -0.058 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.506 | 0.058 |
HCF | Fluoromethylene | rCH | 1.138 | 1.080 | -0.058 |
HCF | Fluoromethylene | rCH | 1.138 | 1.081 | -0.057 |
CP | Carbon monophosphide | rCP | 1.562 | 1.507 | -0.055 |
Ne2+ | Neon diatomic cation | rNeNe | 1.765 | 1.711 | -0.054 |
NCl | nitrogen monochloride | rNCl | 1.611 | 1.558 | -0.053 |
BH | Boron monohydride | rBH | 1.232 | 1.182 | -0.050 |