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 | |||
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.826 | 0.731 |
HSSSH | trisulfane | rHS | 1.344 | 2.070 | 0.726 |
HSSSH | trisulfane | rHS | 1.344 | 2.070 | 0.726 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.863 | 0.708 |
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 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.555 | 0.400 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.490 | 0.360 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.096 | -0.354 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.096 | -0.354 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.096 | -0.354 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.096 | -0.354 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.518 | -0.302 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.102 | -0.298 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.102 | -0.298 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.102 | -0.298 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.826 | 0.298 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.978 | -0.237 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.310 | 0.233 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.219 | -0.231 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.219 | -0.231 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.219 | -0.231 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.219 | -0.231 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.124 | 0.226 |
Si2H2 | disilyne | rSiH | 1.668 | 1.454 | -0.214 |
ONNO | NO dimer | rNN | 2.236 | 2.036 | -0.201 |
Si2H2 | disilyne | rSiH | 1.668 | 1.487 | -0.181 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.223 | -0.177 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.223 | -0.177 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.223 | -0.177 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.223 | -0.177 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.223 | -0.177 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.223 | -0.177 |
S3 | Sulfur trimer | rSS | 1.917 | 2.092 | 0.175 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.102 | -0.158 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.102 | -0.158 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.102 | -0.158 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.096 | -0.154 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.096 | -0.154 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.096 | -0.154 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.096 | -0.154 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.096 | -0.144 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.096 | -0.144 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.096 | -0.144 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.096 | -0.144 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.102 | -0.118 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.102 | -0.118 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.102 | -0.118 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.214 | 0.117 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.214 | 0.117 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.100 | -0.112 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.100 | -0.112 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.100 | -0.112 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.100 | -0.112 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.219 | 0.109 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.219 | 0.109 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.219 | 0.109 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.219 | 0.109 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.111 | -0.105 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.114 | -0.102 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.417 | 0.097 |
GaCl3 | Gallium trichloride | rClGa | 2.180 | 2.106 | -0.075 |
B4H10 | Tetraborane(10) | rHB | 1.484 | 1.410 | -0.074 |
B2 | Boron diatomic | rBB | 1.590 | 1.518 | -0.072 |
C2 | Carbon diatomic | rCC | 1.243 | 1.313 | 0.071 |
CuH | Copper monohydride | rCuH | 1.463 | 1.398 | -0.065 |
B4H10 | Tetraborane(10) | rHB | 1.315 | 1.252 | -0.063 |
HCF | Fluoromethylene | rCH | 1.138 | 1.080 | -0.058 |
CH3CHNOH | Acetaldoxime | rCC | 1.550 | 1.492 | -0.058 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.309 | 0.056 |
Si2H2 | disilyne | rSiH | 1.668 | 1.723 | 0.055 |
Ne2+ | Neon diatomic cation | rNeNe | 1.765 | 1.714 | -0.051 |