Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
unc. |
Calculated |
Difference |
atom1 |
atom2 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
±0.002 |
1.986 |
-0.091 |
1 |
2 |
CP |
Carbon monophosphide |
rC#P |
1.562 |
|
1.506 |
-0.057 |
1 |
2 |
SiN |
Silicon nitride |
rSiN |
1.575 |
|
1.524 |
-0.052 |
1 |
2 |
LiCl- |
lithium chloride anion |
rLiCl |
2.180 |
|
2.135 |
-0.045 |
1 |
2 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
±0.001 |
1.555 |
-0.041 |
1 |
2 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
|
1.680 |
-0.041 |
1 |
2 |
C2Cl2 |
dichloroacetylene |
rC#C |
1.246 |
±0.030 |
1.210 |
-0.036 |
1 |
2 |
Si(CH3)4 |
tetramethylsilane |
rCH |
1.115 |
±7.000 |
1.087 |
-0.028 |
2 |
6 |
AlO |
Aluminum monoxide |
rAlO |
1.618 |
|
1.590 |
-0.028 |
1 |
2 |
CH3COCl |
Acetyl Chloride |
rCH |
1.105 |
|
1.082 |
-0.023 |
2 |
5 |
NS |
Mononitrogen monosulfide |
rNS |
1.497 |
±0.000 |
1.474 |
-0.023 |
1 |
2 |
H2Cl+ |
dihydrogen monochloride cation |
rHCl |
1.321 |
±0.000 |
1.299 |
-0.022 |
1 |
2 |
SiH2Cl2 |
dichlorosilane |
rSiH |
1.480 |
±0.015 |
1.460 |
-0.020 |
1 |
2 |
SeCl2 |
Selenium Dichloride |
rClSe |
2.157 |
±0.003 |
2.137 |
-0.020 |
1 |
2 |
HS+ |
sulfur monohydride cation |
rSH |
1.374 |
|
1.355 |
-0.020 |
1 |
2 |
CH3COCl |
Acetyl Chloride |
rCC |
1.506 |
|
1.488 |
-0.018 |
1 |
2 |
C2H3Cl |
Ethene, chloro- |
rCH |
1.090 |
|
1.074 |
-0.016 |
1 |
4 |
C2H6O2S |
Dimethyl sulfone |
rCS |
1.777 |
±0.006 |
1.762 |
-0.015 |
1 |
4 |
CCl |
carbon monochloride |
rCCl |
1.649 |
|
1.635 |
-0.014 |
1 |
2 |
CHF2Cl |
difluorochloromethane |
rCF |
1.350 |
±0.010 |
1.336 |
-0.014 |
1 |
4 |
BCl |
boron monochloride |
rBCl |
1.719 |
±0.000 |
1.705 |
-0.014 |
1 |
2 |
CHClCCl2 |
Trichloroethylene |
rCCl |
1.712 |
|
1.698 |
-0.014 |
2 |
6 |
HClO4 |
perchloric acid |
rO=Cl |
1.414 |
±0.001 |
1.400 |
-0.014 |
1 |
2 |
CH2PH |
Phosphaethene |
rCH |
1.090 |
±0.015 |
1.076 |
-0.014 |
1 |
3 |
P2H4 |
Diphosphine |
rPH |
1.417 |
|
1.404 |
-0.013 |
1 |
3 |
CH2FCl |
fluorochloromethane |
rCF |
1.370 |
±0.001 |
1.357 |
-0.013 |
1 |
2 |
H2CSe |
Selenoformaldehyde |
rC=Se |
1.753 |
|
1.740 |
-0.013 |
1 |
2 |
CH3CSNH2 |
Ethanethioamide |
rC=S |
1.647 |
±0.002 |
1.634 |
-0.013 |
1 |
2 |
CCl2 |
dichloromethylene |
rCCl |
1.711 |
|
1.699 |
-0.012 |
1 |
2 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
±0.001 |
1.686 |
-0.012 |
1 |
3 |
CH2PH |
Phosphaethene |
rCH |
1.090 |
±0.015 |
1.079 |
-0.011 |
1 |
4 |
H2CSe |
Selenoformaldehyde |
rHC |
1.090 |
|
1.079 |
-0.011 |
1 |
3 |
HSSSH |
trisulfane |
rSS |
2.054 |
±0.000 |
2.043 |
-0.011 |
1 |
2 |
SiH3F |
monofluorosilane |
rSiH |
1.476 |
|
1.465 |
-0.011 |
1 |
3 |
SiHCl3 |
Trichlorosilane |
rSiH |
1.464 |
|
1.454 |
-0.010 |
1 |
2 |
SiH4 |
Silane |
rSiH |
1.480 |
±0.000 |
1.469 |
-0.010 |
1 |
2 |
CFCl3 |
Trichloromonofluoromethane |
rCCl |
1.764 |
±0.001 |
1.753 |
-0.010 |
1 |
3 |
SiH3Cl |
chlorosilane |
rSiH |
1.475 |
|
1.465 |
-0.010 |
1 |
3 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
|
1.085 |
-0.010 |
1 |
4 |
CH2FCl |
fluorochloromethane |
rCH |
1.090 |
±0.010 |
1.080 |
-0.010 |
1 |
4 |
P2H4 |
Diphosphine |
rPH |
1.414 |
|
1.404 |
-0.010 |
1 |
4 |
CH3CHS |
Thioacetaldehyde |
rCH |
1.098 |
|
1.088 |
-0.010 |
2 |
6 |
HClO4 |
perchloric acid |
rOH |
0.980 |
|
0.971 |
-0.009 |
3 |
6 |
CHClCCl2 |
Trichloroethylene |
rCCl |
1.720 |
|
1.711 |
-0.009 |
2 |
5 |
CH3COCl |
Acetyl Chloride |
rCCl |
1.798 |
|
1.789 |
-0.009 |
1 |
4 |
CH2Cl2 |
Methylene chloride |
rCCl |
1.767 |
±0.002 |
1.758 |
-0.009 |
1 |
4 |
PH |
phosphorus monohydride |
rPH |
1.422 |
|
1.414 |
-0.008 |
1 |
2 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
±0.002 |
1.633 |
-0.008 |
1 |
3 |
HOCl |
hypochlorous acid |
rOH |
0.973 |
±0.002 |
0.965 |
-0.008 |
1 |
2 |
HS |
Mercapto radical |
rSH |
1.341 |
|
1.333 |
-0.008 |
1 |
2 |
HS- |
mercapto anion |
rSH |
1.343 |
|
1.335 |
-0.008 |
1 |
2 |
CFCl3 |
Trichloromonofluoromethane |
rCF |
1.345 |
±0.003 |
1.337 |
-0.008 |
1 |
2 |
CH3CHS |
Thioacetaldehyde |
rCH |
1.090 |
|
1.082 |
-0.008 |
2 |
5 |
ClCN |
chlorocyanogen |
rCCl |
1.629 |
|
1.622 |
-0.007 |
1 |
2 |
CH2Cl2 |
Methylene chloride |
rCH |
1.085 |
±0.002 |
1.078 |
-0.007 |
1 |
2 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
|
1.085 |
-0.007 |
1 |
5 |
CH3CH2SH |
ethanethiol |
rCH |
1.090 |
|
1.083 |
-0.007 |
2 |
7 |
SOCl2 |
thionyl chloride |
rS=O |
1.443 |
±0.006 |
1.436 |
-0.007 |
1 |
2 |
HCl+ |
hydrogen chloride cation |
rHCl |
1.315 |
|
1.308 |
-0.007 |
1 |
2 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
|
1.981 |
-0.006 |
1 |
2 |
HCl |
Hydrogen chloride |
rHCl |
1.275 |
±0.000 |
1.268 |
-0.006 |
1 |
2 |
Si(CH3)4 |
tetramethylsilane |
rSiC |
1.875 |
±0.002 |
1.869 |
-0.006 |
1 |
2 |
SiH |
Silylidyne |
rSiH |
1.520 |
|
1.514 |
-0.006 |
1 |
2 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
|
2.240 |
-0.006 |
1 |
2 |
AlS |
Aluminum sulfide |
rAlS |
2.029 |
|
2.023 |
-0.006 |
1 |
2 |
SCl2 |
Sulfur dichloride |
rSCl |
2.013 |
±0.001 |
2.007 |
-0.006 |
1 |
2 |
H2CS |
Thioformaldehyde |
rC=S |
1.611 |
|
1.605 |
-0.006 |
1 |
2 |
SiH3+ |
Silyl cation |
rSiH |
1.460 |
±0.010 |
1.455 |
-0.005 |
1 |
2 |
BS |
boron sulfide |
rBS |
1.609 |
|
1.604 |
-0.005 |
1 |
2 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
|
2.046 |
-0.005 |
1 |
2 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
|
1.971 |
-0.005 |
1 |
2 |
CH3CHS |
Thioacetaldehyde |
rCH |
1.089 |
|
1.084 |
-0.005 |
1 |
4 |
C2H3Cl |
Ethene, chloro- |
rCH |
1.079 |
|
1.074 |
-0.005 |
2 |
5 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
±0.000 |
1.606 |
-0.004 |
1 |
2 |
CCl2O |
Phosgene |
rCCl |
1.737 |
|
1.733 |
-0.004 |
2 |
3 |
AlH |
aluminum monohydride |
rAlH |
1.648 |
|
1.644 |
-0.004 |
1 |
2 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
±0.003 |
1.643 |
-0.003 |
1 |
2 |
PCl |
phosphorus chloride |
rPCl |
2.018 |
|
2.014 |
-0.003 |
1 |
2 |
CH2FCl |
fluorochloromethane |
rCCl |
1.762 |
±0.000 |
1.759 |
-0.003 |
1 |
3 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
|
1.597 |
-0.003 |
1 |
2 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
±0.003 |
2.032 |
-0.001 |
1 |
4 |
CH2F2 |
Methane, difluoro- |
rCH |
1.084 |
±0.003 |
1.083 |
-0.001 |
1 |
2 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
±0.000 |
1.627 |
-0.001 |
1 |
2 |
MgS |
magnesium sulfide |
rMgS |
2.143 |
|
2.142 |
-0.001 |
1 |
2 |
PF5 |
Phosphorus pentafluoride |
rFP |
1.577 |
|
1.576 |
-0.001 |
1 |
5 |
CS |
carbon monosulfide |
rC#S |
1.535 |
|
1.535 |
0.000 |
1 |
2 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
±0.000 |
2.061 |
0.000 |
1 |
2 |
CH3COCl |
Acetyl Chloride |
rC=O |
1.187 |
|
1.187 |
0.000 |
1 |
3 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
|
1.891 |
0.000 |
1 |
2 |
ClFO3 |
Perchloryl fluoride |
rCl=O |
1.400 |
|
1.400 |
0.000 |
2 |
3 |
BeCl |
beryllium monochloride |
rBeCl |
1.797 |
|
1.797 |
0.000 |
1 |
2 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
±0.004 |
2.059 |
0.001 |
1 |
3 |
SiHCl3 |
Trichlorosilane |
rSiCl |
2.020 |
|
2.021 |
0.001 |
1 |
3 |
CH2F2 |
Methane, difluoro- |
rCF |
1.351 |
±0.001 |
1.352 |
0.001 |
1 |
4 |
PF |
phosphorus monofluoride |
rFP |
1.593 |
|
1.594 |
0.001 |
1 |
2 |
Se2 |
Selenium diatomic |
rSe=Se |
2.166 |
±0.001 |
2.168 |
0.002 |
1 |
2 |
SiH3F |
monofluorosilane |
rSiF |
1.595 |
|
1.596 |
0.002 |
1 |
2 |
F2SO |
Thionyl Fluoride |
rFS |
1.585 |
±0.000 |
1.588 |
0.003 |
1 |
3 |
MgCl |
magnesium monochloride |
rMgCl |
2.199 |
|
2.202 |
0.003 |
1 |
2 |
PF5 |
Phosphorus pentafluoride |
rPF |
1.534 |
|
1.538 |
0.004 |
1 |
2 |
BeS |
beryllium sulfide |
rBe=S |
1.742 |
|
1.746 |
0.004 |
1 |
2 |
PO2 |
Phosphorus dioxide |
rP=O |
1.467 |
|
1.471 |
0.004 |
1 |
2 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
±0.003 |
1.549 |
0.004 |
1 |
4 |
CCl2O |
Phosgene |
rC=O |
1.177 |
|
1.181 |
0.005 |
1 |
2 |
HClO4 |
perchloric acid |
rO=Cl |
1.404 |
±0.001 |
1.409 |
0.005 |
1 |
4 |
CHF2Cl |
difluorochloromethane |
rCCl |
1.747 |
±0.010 |
1.753 |
0.006 |
1 |
3 |
C2H6O2S |
Dimethyl sulfone |
rS=O |
1.431 |
±0.004 |
1.437 |
0.006 |
1 |
2 |
SiF |
silicon monofluoride |
rSiF |
1.604 |
|
1.610 |
0.006 |
1 |
2 |
SiS |
silicon monosulfide |
rSiS |
1.929 |
±0.000 |
1.935 |
0.006 |
1 |
2 |
S2 |
Sulfur diatomic |
rS=S |
1.889 |
|
1.895 |
0.006 |
1 |
2 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
±0.000 |
2.136 |
0.006 |
1 |
2 |
SSO |
Disulfur monoxide |
rS=S |
1.884 |
|
1.891 |
0.006 |
2 |
3 |
SiF4 |
Silicon tetrafluoride |
rSiF |
1.554 |
|
1.561 |
0.007 |
1 |
2 |
SO |
Sulfur monoxide |
rS=O |
1.481 |
|
1.488 |
0.007 |
1 |
2 |
LiCl |
lithium chloride |
rLiCl |
2.021 |
±0.000 |
2.028 |
0.007 |
1 |
2 |
OPCl |
Phosphorus oxychloride |
rP=O |
1.462 |
±0.011 |
1.469 |
0.007 |
1 |
2 |
F2SO |
Thionyl Fluoride |
rO=S |
1.413 |
±0.000 |
1.421 |
0.008 |
1 |
2 |
AlF |
Aluminum monofluoride |
rAlF |
1.654 |
±0.000 |
1.665 |
0.011 |
1 |
2 |
ClCN |
chlorocyanogen |
rC#N |
1.161 |
|
1.171 |
0.011 |
2 |
3 |
SSO |
Disulfur monoxide |
rS=O |
1.456 |
|
1.467 |
0.011 |
1 |
2 |
PO |
Phosphorus monoxide |
rP=O |
1.476 |
|
1.487 |
0.011 |
1 |
2 |
AlC |
Aluminum carbide |
rC=Al |
1.955 |
|
1.968 |
0.013 |
1 |
2 |
SiO |
Silicon monoxide |
rSiO |
1.510 |
±0.000 |
1.523 |
0.013 |
1 |
2 |
GeO |
Germanium monoxide |
rOGe |
1.625 |
|
1.638 |
0.014 |
1 |
2 |
S2+ |
sulfur diatomic cation |
rS=S |
1.825 |
±0.010 |
1.841 |
0.016 |
1 |
2 |
C2Cl2 |
dichloroacetylene |
rCCl |
1.612 |
±0.030 |
1.627 |
0.016 |
1 |
3 |
P2 |
Phosphorus diatomic |
rP#P |
1.893 |
|
1.912 |
0.019 |
1 |
2 |
AlN |
Aluminum nitride |
rN#Al |
1.786 |
|
1.808 |
0.021 |
1 |
2 |
SO+ |
sulfur monoxide cation |
rO=S |
1.424 |
|
1.447 |
0.023 |
1 |
2 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
|
1.623 |
0.025 |
1 |
2 |
PN |
Phosphorus mononitride |
rP#N |
1.491 |
|
1.516 |
0.025 |
1 |
2 |
PS |
phosphorus sulfide |
rP=S |
1.900 |
|
1.930 |
0.030 |
1 |
2 |
NaCl |
Sodium Chloride |
rNaCl |
2.361 |
±0.000 |
2.397 |
0.036 |
1 |
2 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
±0.040 |
2.251 |
0.211 |
1 |
3 |
134 molecules.