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 | 4.187 | 3.102 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.398 | 2.311 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.244 | 0.768 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.818 | 0.731 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.845 | 0.690 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.767 | 0.669 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.751 | 0.653 |
ONNO | NO dimer | rNN | 2.236 | 1.681 | -0.555 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 1.997 | -0.463 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.084 | -0.431 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.499 | 0.429 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.070 | -0.380 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.070 | -0.380 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.070 | -0.380 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.070 | -0.380 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.489 | 0.359 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.056 | -0.344 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.056 | -0.344 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.056 | -0.344 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.489 | 0.334 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.430 | 0.320 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.430 | 0.320 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.430 | 0.320 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.430 | 0.320 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.955 | -0.260 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 4.142 | 0.252 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.307 | 0.230 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.985 | 0.227 |
Si2H2 | disilyne | rSiH | 1.668 | 1.445 | -0.223 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.187 | -0.213 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.187 | -0.213 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.187 | -0.213 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.187 | -0.213 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.187 | -0.213 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.187 | -0.213 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.104 | 0.206 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.056 | -0.204 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.056 | -0.204 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.056 | -0.204 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.502 | 0.202 |
Si2H2 | disilyne | rSiH | 1.668 | 1.474 | -0.194 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.430 | 0.190 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.430 | 0.190 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.430 | 0.190 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.430 | 0.190 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.070 | -0.180 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.070 | -0.180 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.070 | -0.180 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.070 | -0.180 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.430 | 0.180 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.430 | 0.180 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.430 | 0.180 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.430 | 0.180 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.070 | -0.170 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.070 | -0.170 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.070 | -0.170 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.070 | -0.170 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.056 | -0.164 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.056 | -0.164 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.056 | -0.164 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.620 | 0.160 |
S3 | Sulfur trimer | rSS | 1.917 | 2.072 | 0.155 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.091 | -0.125 |
NaH | sodium hydride | rNaH | 1.887 | 1.762 | -0.124 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.091 | -0.122 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.091 | -0.122 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.091 | -0.122 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.091 | -0.122 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.096 | -0.119 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 2.965 | -0.114 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 2.965 | -0.114 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.047 | -0.108 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.204 | 0.106 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.204 | 0.106 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.408 | 0.088 |
SiC | silicon monocarbide | rCSi | 1.722 | 1.639 | -0.083 |
B2 | Boron diatomic | rBB | 1.590 | 1.511 | -0.079 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.813 | -0.076 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.187 | -0.073 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.187 | -0.073 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.187 | -0.073 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.187 | -0.073 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.187 | -0.073 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.187 | -0.073 |
C2 | Carbon diatomic | rCC | 1.243 | 1.303 | 0.061 |
HCF | Fluoromethylene | rCH | 1.138 | 1.081 | -0.057 |
Ne2+ | Neon diatomic cation | rNeNe | 1.765 | 1.708 | -0.057 |
BN | boron nitride | rBN | 1.325 | 1.269 | -0.056 |
GaO | Gallium monoxide | rOGa | 1.743 | 1.690 | -0.053 |
GaO | Gallium monoxide | rOGa | 1.743 | 1.690 | -0.053 |
C3H5 | Allyl radical | rCC | 1.428 | 1.378 | -0.050 |