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 | 3.412 | 2.325 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.254 | 0.778 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.822 | 0.735 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.828 | 0.733 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.824 | 0.729 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.861 | 0.706 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.771 | 0.673 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.754 | 0.656 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.595 | 0.440 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.595 | 0.440 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.090 | -0.440 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.507 | 0.437 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.523 | 0.434 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.521 | 0.432 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.523 | 0.431 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.521 | 0.429 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.088 | -0.427 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.514 | 0.421 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.501 | 0.408 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.492 | 0.362 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.490 | 0.360 |
ONNO | NO dimer | rNN | 2.236 | 1.881 | -0.355 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.418 | 0.343 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.092 | 0.334 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.409 | 0.310 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.828 | 0.300 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.521 | -0.299 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.523 | -0.297 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.824 | 0.296 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.975 | -0.240 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.315 | 0.238 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.120 | 0.222 |
Si2H2 | disilyne | rSiH | 1.668 | 1.457 | -0.211 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.509 | 0.209 |
Si2H2 | disilyne | rSiH | 1.668 | 1.486 | -0.182 |
S3 | Sulfur trimer | rSS | 1.917 | 2.085 | 0.168 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.211 | 0.114 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.211 | 0.114 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.099 | -0.113 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.099 | -0.113 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.099 | -0.113 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.099 | -0.113 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.103 | -0.113 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.116 | -0.099 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.987 | -0.091 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.510 | 0.062 |
HCF | Fluoromethylene | rCH | 1.138 | 1.085 | -0.053 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.305 | 0.052 |