Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
CH3CH(NH2)COOH |
Alanine |
rCN |
1.471 |
3.425 |
1.954 |
CH3CH(NH2)COOH |
Alanine |
rCC |
1.509 |
0.974 |
-0.535 |
CH3CH(NH2)COOH |
Alanine |
rCC |
1.544 |
1.919 |
0.375 |
CH3CH(NH2)COOH |
Alanine |
rCO |
1.192 |
1.536 |
0.344 |
CH3CH(NH2)COOH |
Alanine |
rCO |
1.347 |
1.209 |
-0.138 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
rCH |
1.091 |
2.509 |
1.418 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
rCH |
1.092 |
2.184 |
1.092 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
rCC |
1.481 |
2.067 |
0.586 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
rCC |
1.522 |
1.103 |
-0.419 |
CHCCH2CH3 |
1-Butyne |
rCC |
1.457 |
2.281 |
0.824 |
CHCCH2CH3 |
1-Butyne |
rCC |
1.217 |
1.070 |
-0.147 |
C3H6O |
2-Propen-1-ol |
rOH |
0.960 |
4.079 |
3.119 |
C3H6O |
2-Propen-1-ol |
rCH |
1.092 |
3.506 |
2.414 |
C3H6O |
2-Propen-1-ol |
rCH |
1.091 |
2.763 |
1.672 |
C3H6O |
2-Propen-1-ol |
rCH |
1.078 |
2.503 |
1.425 |
C3H6O |
2-Propen-1-ol |
rCH |
1.102 |
2.382 |
1.280 |
C3H6O |
2-Propen-1-ol |
rCH |
1.096 |
2.106 |
1.010 |
C3H6O |
2-Propen-1-ol |
rCO |
1.428 |
2.092 |
0.664 |
C3H6O |
2-Propen-1-ol |
rCC |
1.337 |
1.965 |
0.628 |
C3H6O |
2-Propen-1-ol |
rCC |
1.502 |
0.969 |
-0.533 |
C5H8O |
Cyclopentanone |
rCH |
1.095 |
2.818 |
1.723 |
C5H8O |
Cyclopentanone |
rCC |
1.557 |
2.461 |
0.904 |
C5H8O |
Cyclopentanone |
rCC |
1.504 |
1.770 |
0.266 |
C5H8O |
Cyclopentanone |
rCO |
1.215 |
1.098 |
-0.117 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.422 |
0.347 |
C3H3NO |
Oxazole |
rCH |
1.073 |
3.167 |
2.094 |
C3H3NO |
Oxazole |
rCC |
1.353 |
3.156 |
1.803 |
C3H3NO |
Oxazole |
rCH |
1.075 |
2.209 |
1.134 |
C3H3NO |
Oxazole |
rCH |
1.075 |
2.150 |
1.075 |
C3H3NO |
Oxazole |
rCO |
1.357 |
2.241 |
0.884 |
C3H3NO |
Oxazole |
rCN |
1.395 |
1.085 |
-0.311 |
C3H3NO |
Oxazole |
rCN |
1.292 |
1.392 |
0.100 |
C4H6O2 |
2,3-Butanedione |
rCH |
1.114 |
5.627 |
4.513 |
C4H6O2 |
2,3-Butanedione |
rCO |
1.214 |
3.949 |
2.735 |
C4H6O2 |
2,3-Butanedione |
rCC |
1.527 |
1.094 |
-0.433 |
C4H6O2 |
2,3-Butanedione |
rCC |
1.507 |
1.100 |
-0.407 |
C6H6 |
Fulvene |
rCH |
1.130 |
2.274 |
1.144 |
C6H6 |
Fulvene |
rCH |
1.080 |
2.131 |
1.051 |
C6H6 |
Fulvene |
rCC |
1.476 |
1.348 |
-0.128 |
C6H6 |
Fulvene |
rCC |
1.349 |
1.473 |
0.124 |
C6H6 |
Fulvene |
rCC |
1.355 |
1.472 |
0.117 |
C6H6 |
Fulvene |
rCC |
1.470 |
1.358 |
-0.112 |
C4H8O2 |
1,3-Dioxane |
rCH |
1.095 |
3.605 |
2.510 |
C4H8O2 |
1,3-Dioxane |
rCC |
1.528 |
3.788 |
2.260 |
C4H8O2 |
1,3-Dioxane |
rCO |
1.439 |
2.067 |
0.628 |
C4H8O2 |
1,3-Dioxane |
rCO |
1.393 |
1.820 |
0.427 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
rCH |
1.113 |
2.762 |
1.649 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
rCCl |
1.796 |
2.360 |
0.564 |
CH2ClCH2CH3 |
Propane, 1-chloro- |
rCC |
1.525 |
1.807 |
0.282 |
CH3OC2H5 |
Ethane, methoxy- |
rCH |
1.092 |
4.596 |
3.504 |
CH3OC2H5 |
Ethane, methoxy- |
rCH |
1.089 |
4.235 |
3.146 |
CH3OC2H5 |
Ethane, methoxy- |
rCH |
1.100 |
2.661 |
1.561 |
CH3OC2H5 |
Ethane, methoxy- |
rCH |
1.099 |
2.173 |
1.074 |
CH3OC2H5 |
Ethane, methoxy- |
rCH |
1.086 |
1.516 |
0.430 |
CH3OC2H5 |
Ethane, methoxy- |
rCO |
1.407 |
1.781 |
0.374 |
CH3OC2H5 |
Ethane, methoxy- |
rCO |
1.415 |
1.099 |
-0.316 |
CH3OC2H5 |
Ethane, methoxy- |
rCC |
1.521 |
1.780 |
0.259 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.100 |
-0.430 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.414 |
0.315 |
C5H8 |
1,4-Pentadiene |
rCH |
1.110 |
5.592 |
4.482 |
C5H8 |
1,4-Pentadiene |
rCC |
1.511 |
4.754 |
3.243 |
C5H8 |
1,4-Pentadiene |
rCC |
1.339 |
3.556 |
2.217 |
CH2ClCHCHCH3 |
2-Butene, 1-chloro- |
rCH |
1.111 |
2.212 |
1.101 |
CH2ClCHCHCH3 |
2-Butene, 1-chloro- |
rCCl |
1.807 |
2.518 |
0.711 |
CH2ClCHCHCH3 |
2-Butene, 1-chloro- |
rCC |
1.342 |
1.782 |
0.440 |
CH2ClCHCHCH3 |
2-Butene, 1-chloro- |
rCC |
1.496 |
1.098 |
-0.398 |
C5H8 |
Ethenylcyclopropane |
rCC |
1.522 |
2.587 |
1.065 |
C5H8 |
Ethenylcyclopropane |
rCC |
1.334 |
1.521 |
0.187 |
C5H8O |
Methyl cyclopropyl ketone |
rCH |
1.126 |
5.462 |
4.336 |
C5H8O |
Methyl cyclopropyl ketone |
rCO |
1.225 |
2.515 |
1.290 |
C5H8O |
Methyl cyclopropyl ketone |
rCC |
1.510 |
2.549 |
1.039 |
CH3CH2O |
Ethoxy radical |
rCH |
1.086 |
3.376 |
2.290 |
CH3CH2O |
Ethoxy radical |
rCH |
1.085 |
2.766 |
1.681 |
CH3CH2O |
Ethoxy radical |
rCH |
1.088 |
2.202 |
1.114 |
CH3CH2O |
Ethoxy radical |
rCC |
1.521 |
2.458 |
0.937 |
CH3CH2O |
Ethoxy radical |
rCO |
1.388 |
1.525 |
0.137 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.228 |
3.143 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.423 |
2.336 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.267 |
0.791 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.839 |
0.752 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.787 |
0.689 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.765 |
0.667 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.512 |
0.442 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.099 |
-0.416 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.512 |
0.212 |
N2O3 |
Dinitrogen trioxide |
rNO |
1.142 |
3.543 |
2.401 |
N2O3 |
Dinitrogen trioxide |
rNO |
1.202 |
2.616 |
1.414 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.143 |
-0.721 |
N2O3 |
Dinitrogen trioxide |
rNO |
1.217 |
1.936 |
0.719 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.973 |
0.215 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.492 |
-0.398 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.489 |
-0.212 |
92 molecules.