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 | 4.201 | 3.116 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.411 | 2.324 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.254 | 0.778 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.835 | 0.740 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.832 | 0.737 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.823 | 0.736 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.831 | 0.736 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.831 | 0.736 |
HSSSH | trisulfane | rHS | 1.344 | 2.076 | 0.732 |
HSSSH | trisulfane | rHS | 1.344 | 2.076 | 0.732 |
HSSSH | trisulfane | rHS | 1.344 | 2.075 | 0.732 |
HSSSH | trisulfane | rHS | 1.344 | 2.075 | 0.732 |
HSSSH | trisulfane | rHS | 1.344 | 2.075 | 0.731 |
HSSSH | trisulfane | rHS | 1.344 | 2.075 | 0.731 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.877 | 0.722 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.772 | 0.674 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.754 | 0.656 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.677 | 0.470 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.603 | 0.448 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.601 | 0.446 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.090 | -0.440 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.508 | 0.438 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.522 | 0.433 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.521 | 0.432 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.520 | 0.431 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.520 | 0.431 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.522 | 0.430 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.521 | 0.429 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.520 | 0.428 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.520 | 0.428 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.087 | -0.428 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.513 | 0.420 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.501 | 0.408 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.150 | 0.392 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.492 | 0.362 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.089 | -0.361 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.089 | -0.361 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.089 | -0.361 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.089 | -0.361 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.489 | 0.359 |
ONNO | NO dimer | rNN | 2.236 | 1.881 | -0.355 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.418 | 0.343 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.086 | -0.314 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.086 | -0.314 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.086 | -0.314 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.412 | 0.313 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.835 | 0.307 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.832 | 0.304 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.831 | 0.303 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.831 | 0.303 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.520 | -0.300 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.520 | -0.300 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.521 | -0.299 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.522 | -0.298 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.284 | 0.244 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.316 | 0.239 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.980 | -0.236 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.131 | 0.233 |
Si2H2 | disilyne | rSiH | 1.668 | 1.458 | -0.210 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.510 | 0.210 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.243 | -0.207 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.243 | -0.207 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.243 | -0.207 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.243 | -0.207 |
S3 | Sulfur trimer | rSS | 1.917 | 2.097 | 0.180 |
Si2H2 | disilyne | rSiH | 1.668 | 1.488 | -0.180 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.225 | -0.175 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.225 | -0.175 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.225 | -0.175 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.225 | -0.175 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.225 | -0.175 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.225 | -0.175 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.086 | -0.174 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.086 | -0.174 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.086 | -0.174 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.089 | -0.161 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.089 | -0.161 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.089 | -0.161 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.089 | -0.161 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.756 | 0.159 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.756 | 0.159 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.474 | 0.154 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.089 | -0.151 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.089 | -0.151 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.089 | -0.151 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.089 | -0.151 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.089 | -0.151 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.086 | -0.134 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.086 | -0.134 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.086 | -0.134 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.243 | 0.133 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.243 | 0.133 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.243 | 0.133 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.243 | 0.133 |
PF3 | Phosphorus trifluoride | rFP | 1.561 | 1.678 | 0.117 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.212 | 0.114 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.212 | 0.114 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.100 | -0.113 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.100 | -0.113 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.100 | -0.113 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.100 | -0.113 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.100 | -0.113 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.100 | -0.113 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.108 | -0.107 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.123 | -0.093 |
C3H4O | Cyclopropanone | rCO | 1.191 | 1.273 | 0.082 |
CHCl3 | Chloroform | rCCl | 1.762 | 1.681 | -0.081 |
B4H10 | Tetraborane(10) | rHB | 1.484 | 1.409 | -0.075 |
C3H4O | Cyclopropanone | rCH | 1.086 | 1.013 | -0.073 |
B2 | Boron diatomic | rBB | 1.590 | 1.518 | -0.072 |
FNO | Nitrosyl fluoride | rNF | 1.512 | 1.444 | -0.068 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.528 | 0.068 |
C2 | Carbon diatomic | rCC | 1.243 | 1.310 | 0.067 |
CH2ClCHCl2 | 1,1,2-trichloroethane | rCC | 1.580 | 1.513 | -0.067 |
CH2ClCHCl2 | 1,1,2-trichloroethane | rCC | 1.580 | 1.514 | -0.066 |
PCl3 | Phosphorus trichloride | rPCl | 2.043 | 1.977 | -0.066 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.510 | 0.062 |
B4H10 | Tetraborane(10) | rHB | 1.315 | 1.253 | -0.062 |
ClNO2 | Nitryl chloride | rNCl | 1.840 | 1.902 | 0.062 |
SiC | silicon monocarbide | rCSi | 1.722 | 1.661 | -0.061 |
ClF3 | Chlorine trifluoride | rFCl | 1.697 | 1.756 | 0.059 |
ClF3 | Chlorine trifluoride | rFCl | 1.697 | 1.756 | 0.059 |
GaCl3 | Gallium trichloride | rClGa | 2.180 | 2.121 | -0.059 |
CH3CHNOH | Acetaldoxime | rCC | 1.550 | 1.492 | -0.058 |
CH3CHNOH | Acetaldoxime | rCC | 1.550 | 1.493 | -0.057 |
C4H6 | Methylenecyclopropane | rCH | 1.088 | 1.034 | -0.054 |
FSN | Thiazyl fluoride | rFS | 1.643 | 1.697 | 0.054 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.306 | 0.053 |
HCF | Fluoromethylene | rCH | 1.138 | 1.085 | -0.053 |
C4H6 | Methylenecyclopropane | rCH | 1.090 | 1.039 | -0.051 |
Si2H2 | disilyne | rSiH | 1.668 | 1.719 | 0.051 |