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 | 1.842 | 0.747 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.838 | 0.743 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.892 | 0.737 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.605 | 0.450 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.526 | 0.437 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.524 | 0.435 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.526 | 0.434 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.524 | 0.432 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.523 | 0.430 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.508 | 0.415 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.495 | 0.365 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.493 | 0.363 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.422 | 0.347 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.842 | 0.314 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.838 | 0.310 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.524 | -0.296 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.526 | -0.294 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.321 | 0.244 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.139 | 0.241 |
ONNO | NO dimer | rNN | 2.236 | 1.998 | -0.238 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.978 | -0.238 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.969 | 0.211 |
Si2H2 | disilyne | rSiH | 1.668 | 1.465 | -0.203 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.283 | 0.185 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.283 | 0.185 |
S3 | Sulfur trimer | rSS | 1.917 | 2.093 | 0.176 |
Si2H2 | disilyne | rSiH | 1.668 | 1.498 | -0.170 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.904 | 0.122 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.098 | -0.114 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.098 | -0.114 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.098 | -0.114 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.098 | -0.114 |
He2+ | helium diatomic cation | rHeHe | 1.081 | 1.188 | 0.107 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.111 | -0.104 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.125 | -0.091 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.976 | 0.087 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.992 | -0.086 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.609 | 0.079 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.605 | 0.075 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.283 | 0.070 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.283 | 0.070 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.515 | 0.067 |
CFCl | chlorofluoromethylene | rCCl | 1.714 | 1.776 | 0.062 |
FSN | Thiazyl fluoride | rFS | 1.643 | 1.703 | 0.060 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.139 | 0.060 |
GaBr | Gallium monobromide | rGaBr | 2.352 | 2.410 | 0.057 |
Si2H2 | disilyne | rSiH | 1.668 | 1.725 | 0.057 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.310 | 0.057 |
FNO | Nitrosyl fluoride | rNF | 1.512 | 1.569 | 0.057 |
ZnCN | Zinc monocyanide | rCZn | 1.950 | 2.006 | 0.056 |
CH2ClCCCl | 1,3-dichloropropyne | rCCl | 1.779 | 1.834 | 0.056 |
ClNO | Nitrosyl chloride | rNCl | 1.975 | 2.030 | 0.055 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.209 | 0.054 |
SiBr | Silicon monobromide | rSiBr | 2.209 | 2.262 | 0.053 |
AlBr | Aluminum monobromide | rAlBr | 2.295 | 2.347 | 0.052 |
OPCl | Phosphorus oxychloride | rPCl | 2.059 | 2.109 | 0.050 |