Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
1.792 |
-1.191 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.901 |
0.806 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.901 |
0.806 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.899 |
0.804 |
C4H4N2 |
Succinonitrile |
rCC |
1.561 |
1.100 |
-0.461 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.541 |
0.452 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.541 |
0.452 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.540 |
0.451 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.541 |
0.449 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.541 |
0.449 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.540 |
0.448 |
C4H4N2 |
Succinonitrile |
rCH |
1.123 |
1.560 |
0.437 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.901 |
0.373 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.901 |
0.373 |
C4H4N2 |
Succinonitrile |
rCH |
1.111 |
1.484 |
0.372 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.899 |
0.371 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.918 |
0.320 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.382 |
0.303 |
ClFO3 |
Perchloryl fluoride |
rClO |
1.400 |
1.689 |
0.289 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.540 |
-0.280 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.952 |
0.279 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.541 |
-0.279 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.541 |
-0.279 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.720 |
0.251 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.720 |
0.251 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.899 |
0.250 |
SOCl2 |
thionyl chloride |
rSCl |
2.076 |
2.309 |
0.233 |
KBr |
Potassium Bromide |
rKBr |
2.821 |
3.053 |
0.232 |
H2SO4 |
Sulfuric acid |
rSO |
1.574 |
1.805 |
0.231 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.656 |
0.225 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.656 |
0.225 |
SO2Cl2 |
Sulfuryl chloride |
rSCl |
2.076 |
2.300 |
0.224 |
Cl3PO |
Phosphoryl chloride |
rPCl |
1.989 |
2.208 |
0.219 |
ClS2 |
Sulfur chloride |
rSCl |
2.071 |
2.289 |
0.218 |
KCl |
Potassium Chloride |
rKCl |
2.667 |
2.882 |
0.215 |
PCl5 |
Phosphorus pentachloride |
rPCl |
2.020 |
2.231 |
0.211 |
ClSSCl |
Disulfur dichloride |
rSS |
1.931 |
2.142 |
0.211 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.621 |
0.204 |
SSO |
Disulfur monoxide |
rSS |
1.884 |
2.088 |
0.204 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.748 |
0.203 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.748 |
0.203 |
ClSSCl |
Disulfur dichloride |
rSCl |
2.057 |
2.255 |
0.198 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.173 |
0.198 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.173 |
0.198 |
SCl2 |
Sulfur dichloride |
rSCl |
2.013 |
2.210 |
0.197 |
SCl2 |
Sulfur dichloride |
rSCl |
2.013 |
2.210 |
0.197 |
CH3SSCH3 |
Disulfide, dimethyl |
rSS |
2.038 |
2.235 |
0.197 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.185 |
0.197 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.185 |
0.197 |
BrF5 |
bromine pentafluoride |
rFBr |
1.689 |
1.885 |
0.196 |
SF6 |
Sulfur Hexafluoride |
rSF |
1.561 |
1.754 |
0.194 |
SF6 |
Sulfur Hexafluoride |
rSF |
1.561 |
1.754 |
0.194 |
PCl5 |
Phosphorus pentachloride |
rPCl |
2.124 |
2.317 |
0.193 |
H2SO4 |
Sulfuric acid |
rSO |
1.422 |
1.614 |
0.192 |
PCl |
phosphorus chloride |
rPCl |
2.018 |
2.210 |
0.192 |
PCl3 |
Phosphorus trichloride |
rPCl |
2.043 |
2.235 |
0.192 |
H2S2 |
Disulfane |
rSS |
2.056 |
2.249 |
0.192 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.105 |
0.188 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.105 |
0.188 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
2.247 |
0.186 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.615 |
0.183 |
S8 |
Octasulfur |
rSS |
2.059 |
2.240 |
0.181 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.634 |
0.178 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
1.998 |
0.176 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
1.998 |
0.176 |
ClS2 |
Sulfur chloride |
rSS |
1.906 |
2.082 |
0.176 |
S2 |
Sulfur diatomic |
rSS |
1.889 |
2.064 |
0.175 |
S2 |
Sulfur diatomic |
rSS |
1.889 |
2.064 |
0.175 |
P4 |
Phosphorus tetramer |
rPP |
2.210 |
2.384 |
0.174 |
SO2Cl2 |
Sulfuryl chloride |
rSO |
1.443 |
1.613 |
0.170 |
SiCl2 |
Dichlorosilylene |
rSiCl |
2.076 |
2.245 |
0.169 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
1.814 |
0.168 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
1.814 |
0.168 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.303 |
0.167 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.303 |
0.167 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.754 |
0.166 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.754 |
0.166 |
F3PO |
Phosphoryl fluoride |
rFP |
1.524 |
1.690 |
0.166 |
PF3 |
Phosphorus trifluoride |
rFP |
1.561 |
1.724 |
0.163 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
3.051 |
0.162 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
3.051 |
0.162 |
PF |
phosphorus monofluoride |
rFP |
1.593 |
1.752 |
0.159 |
SiH3Cl |
chlorosilane |
rSiCl |
2.051 |
2.209 |
0.158 |
PF5 |
Phosphorus pentafluoride |
rPF |
1.534 |
1.691 |
0.157 |
SOCl2 |
thionyl chloride |
rSO |
1.443 |
1.599 |
0.156 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
2.189 |
0.156 |
SiH2Cl2 |
dichlorosilane |
rSiCl |
2.033 |
2.189 |
0.156 |
SiHCl3 |
Trichlorosilane |
rSiCl |
2.020 |
2.176 |
0.156 |
PF5 |
Phosphorus pentafluoride |
rPF |
1.534 |
1.688 |
0.154 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
1.753 |
0.153 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
1.753 |
0.153 |
ICl |
Iodine monochloride |
rClI |
2.321 |
2.473 |
0.153 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.634 |
0.153 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.634 |
0.153 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.634 |
0.153 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.634 |
0.153 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.748 |
0.152 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.748 |
0.152 |
SiCl4 |
Silane, tetrachloro- |
rSiCl |
2.019 |
2.170 |
0.151 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.746 |
0.150 |
CCl |
carbon monochloride |
rCCl |
1.649 |
1.799 |
0.150 |
CCl |
carbon monochloride |
rCCl |
1.649 |
1.799 |
0.150 |
BrF3 |
Bromine trifluoride |
rFBr |
1.721 |
1.870 |
0.149 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.428 |
0.147 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.428 |
0.147 |
P2H4 |
Diphosphine |
rPP |
2.219 |
2.366 |
0.147 |
PO2 |
Phosphorus dioxide |
rPO |
1.467 |
1.609 |
0.142 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.388 |
0.142 |
NaCl |
Sodium Chloride |
rNaCl |
2.361 |
2.503 |
0.142 |
NaCl |
Sodium Chloride |
rNaCl |
2.361 |
2.503 |
0.142 |
H2S2 |
Disulfane |
rSS |
2.056 |
2.196 |
0.139 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.767 |
0.138 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.767 |
0.138 |
LiCl |
lithium chloride |
rLiCl |
2.021 |
2.159 |
0.138 |
LiCl |
lithium chloride |
rLiCl |
2.021 |
2.159 |
0.138 |
LiO |
lithium oxide |
rLiO |
1.688 |
1.825 |
0.137 |
CCl2 |
dichloromethylene |
rCCl |
1.711 |
1.848 |
0.137 |
NaBr |
Sodium Bromide |
rNaBr |
2.502 |
2.638 |
0.136 |
IBr |
Iodine monobromide |
rBrI |
2.469 |
2.605 |
0.136 |
LiF |
lithium fluoride |
rLiF |
1.564 |
1.699 |
0.135 |
LiF |
lithium fluoride |
rLiF |
1.564 |
1.699 |
0.135 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.595 |
0.135 |
BrF5 |
bromine pentafluoride |
rFBr |
1.774 |
1.908 |
0.134 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.835 |
0.134 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.835 |
0.134 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.634 |
0.134 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.634 |
0.134 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.634 |
0.134 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.634 |
0.134 |
Cl2O |
Dichlorine monoxide |
rClO |
1.696 |
1.828 |
0.132 |
PF5 |
Phosphorus pentafluoride |
rFP |
1.577 |
1.705 |
0.128 |
SiH3F |
monofluorosilane |
rSiF |
1.595 |
1.722 |
0.128 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
rCCl |
1.781 |
1.907 |
0.126 |
PF5 |
Phosphorus pentafluoride |
rFP |
1.577 |
1.702 |
0.125 |
Cl3PO |
Phosphoryl chloride |
rPO |
1.455 |
1.580 |
0.125 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
1.821 |
0.124 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
rCCl |
1.803 |
1.925 |
0.122 |
SiS |
silicon monosulfide |
rSiS |
1.929 |
2.051 |
0.121 |
BrF3 |
Bromine trifluoride |
rFBr |
1.810 |
1.930 |
0.120 |
C2H6O2S |
Dimethyl sulfone |
rCS |
1.777 |
1.895 |
0.118 |
C2H6O2S |
Dimethyl sulfone |
rCS |
1.777 |
1.895 |
0.118 |
F3PO |
Phosphoryl fluoride |
rPO |
1.436 |
1.553 |
0.117 |
PO |
Phosphorus monoxide |
rPO |
1.476 |
1.592 |
0.117 |
PO |
Phosphorus monoxide |
rPO |
1.476 |
1.592 |
0.117 |
NS |
Mononitrogen monosulfide |
rNS |
1.497 |
1.613 |
0.116 |
AlCl3 |
Aluminum trichloride |
rAlCl |
2.060 |
2.176 |
0.116 |
KH |
Potassium hydride |
rKH |
2.243 |
2.358 |
0.115 |
Se2 |
Selenium diatomic |
rSeSe |
2.166 |
2.281 |
0.115 |
Se2 |
Selenium diatomic |
rSeSe |
2.166 |
2.281 |
0.115 |
C3H5Cl3 |
Propane, 1,2,3-trichloro- |
rCCl |
1.790 |
1.903 |
0.113 |
BCl |
boron monochloride |
rBCl |
1.719 |
1.832 |
0.112 |
KH |
Potassium hydride |
rKH |
2.243 |
2.355 |
0.112 |
BrF |
Bromine monofluoride |
rFBr |
1.759 |
1.870 |
0.111 |
BrF |
Bromine monofluoride |
rFBr |
1.759 |
1.870 |
0.111 |
AlS |
Aluminum sulfide |
rAlS |
2.029 |
2.140 |
0.111 |
AlS |
Aluminum sulfide |
rAlS |
2.029 |
2.140 |
0.111 |
P2 |
Phosphorus diatomic |
rPP |
1.893 |
2.003 |
0.109 |
P2 |
Phosphorus diatomic |
rPP |
1.893 |
2.003 |
0.109 |
AlF |
Aluminum monofluoride |
rAlF |
1.654 |
1.763 |
0.109 |
CH2CHCHClCH3 |
1-Butene, 3-chloro- |
rCCl |
1.813 |
1.919 |
0.106 |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
rCCl |
1.780 |
1.883 |
0.103 |
C2Cl2 |
dichloroacetylene |
rCCl |
1.612 |
1.715 |
0.103 |
SeO2 |
Selenium dioxide |
rSeO |
1.607 |
1.708 |
0.101 |
SeO2 |
Selenium dioxide |
rSeO |
1.607 |
1.708 |
0.101 |
SiF4 |
Silicon tetrafluoride |
rSiF |
1.554 |
1.655 |
0.101 |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
rCCl |
1.766 |
1.866 |
0.100 |
C2H4S |
Thiirane |
rCS |
1.815 |
1.914 |
0.099 |
C2H4S |
Thiirane |
rCS |
1.815 |
1.914 |
0.099 |
SeO |
Selenium monoxide |
rSeO |
1.639 |
1.736 |
0.097 |
SeO |
Selenium monoxide |
rSeO |
1.639 |
1.736 |
0.097 |
HOBr |
Hypobromous acid |
rBrO |
1.834 |
1.931 |
0.097 |
HOBr |
Hypobromous acid |
rBrO |
1.834 |
1.931 |
0.097 |
IF |
Iodine monofluoride |
rFI |
1.910 |
2.005 |
0.096 |
CH3CH2Cl |
Ethyl chloride |
rCCl |
1.789 |
1.884 |
0.095 |
HPO |
Hydrogen phosphorus oxide |
rPO |
1.512 |
1.607 |
0.095 |
C6H5Cl |
chlorobenzene |
rCCl |
1.725 |
1.819 |
0.094 |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
rCCl |
1.767 |
1.861 |
0.094 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.933 |
0.093 |
MgCl2 |
Magnesium dichloride |
rMgCl |
2.180 |
2.273 |
0.093 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.683 |
0.093 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.683 |
0.093 |
NaO |
sodium monoxide |
rONa |
2.052 |
2.144 |
0.092 |
NaO |
sodium monoxide |
rONa |
2.052 |
2.144 |
0.092 |
CH2CCl2 |
Ethene, 1,1-dichloro- |
rCCl |
1.710 |
1.801 |
0.091 |
CH2CHCH2CH2Cl |
1-Butene, 4-chloro- |
rCCl |
1.794 |
1.885 |
0.091 |
MgF |
Magnesium monofluoride |
rMgF |
1.750 |
1.840 |
0.090 |
CH2FCl |
fluorochloromethane |
rCCl |
1.762 |
1.851 |
0.089 |
CH3SCH2CH3 |
Ethane, (methylthio)- |
rCS |
1.804 |
1.892 |
0.088 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCCl |
1.776 |
1.864 |
0.088 |
C3H5Cl |
1-chloro-1-propene(E) |
rCCl |
1.728 |
1.816 |
0.088 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.874 |
0.088 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.874 |
0.088 |
NS |
Mononitrogen monosulfide |
rNS |
1.497 |
1.585 |
0.088 |
CH3COCl |
Acetyl Chloride |
rCCl |
1.798 |
1.886 |
0.088 |
C2H3Cl |
Ethene, chloro- |
rCCl |
1.726 |
1.814 |
0.088 |
CH3CCl2CH3 |
Propane, 2,2-dichloro- |
rCCl |
1.799 |
1.886 |
0.087 |
CH3CCl2CH3 |
Propane, 2,2-dichloro- |
rCCl |
1.799 |
1.886 |
0.087 |
CHF2Cl |
difluorochloromethane |
rCCl |
1.747 |
1.834 |
0.087 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
rCCl |
1.790 |
1.877 |
0.087 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
rCCl |
1.790 |
1.877 |
0.087 |
CHClCHCl |
Ethene, 1,2-dichloro-, (E)- |
rCCl |
1.718 |
1.805 |
0.087 |
CH2ClCHClCH3 |
Propane, 1,2-dichloro- |
rCCl |
1.793 |
1.879 |
0.086 |
CCl2O |
Phosgene |
rCCl |
1.737 |
1.821 |
0.085 |
C4H6S |
Thiophene, 2,5-dihydro- |
rCS |
1.816 |
1.900 |
0.084 |
C5H6S |
Thiophene, 3-methyl- |
rCS |
1.714 |
1.798 |
0.084 |
CF2Cl2 |
difluorodichloromethane |
rCCl |
1.744 |
1.828 |
0.084 |
C3H5Cl |
1-chloro-1-propene(Z) |
rCCl |
1.735 |
1.819 |
0.084 |
CH2SHCH2SH |
1,2-Ethanedithiol |
rCS |
1.819 |
1.902 |
0.083 |
CS |
carbon monosulfide |
rCS |
1.535 |
1.618 |
0.083 |
C4H4S |
Thiophene |
rCS |
1.714 |
1.796 |
0.082 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.901 |
0.081 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.901 |
0.081 |
C3H7SH |
1-Propanethiol |
rCS |
1.820 |
1.901 |
0.081 |
CH2Cl2 |
Methylene chloride |
rCCl |
1.767 |
1.848 |
0.081 |
C5H10S |
2H-Thiopyran, tetrahydro- |
rCS |
1.811 |
1.891 |
0.080 |
CH3SCH3 |
Dimethyl sulfide |
rCS |
1.802 |
1.882 |
0.080 |
CH3SSCH3 |
Disulfide, dimethyl |
rCS |
1.810 |
1.890 |
0.080 |
CHCl3 |
Chloroform |
rCCl |
1.762 |
1.842 |
0.080 |
CuCl |
Copper monochloride |
rCuCl |
2.051 |
2.131 |
0.079 |
C3H5ClO |
Oxirane, (chloromethyl)- |
rCCl |
1.798 |
1.877 |
0.079 |
CF |
Fluoromethylidyne |
rCF |
1.276 |
1.355 |
0.079 |
CF |
Fluoromethylidyne |
rCF |
1.276 |
1.355 |
0.079 |
CHClCCl2 |
Trichloroethylene |
rCCl |
1.720 |
1.799 |
0.079 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.899 |
0.079 |
CH3Cl |
Methyl chloride |
rCCl |
1.785 |
1.864 |
0.079 |
CH3Cl |
Methyl chloride |
rCCl |
1.785 |
1.864 |
0.079 |
CCl4 |
Carbon tetrachloride |
rCCl |
1.767 |
1.845 |
0.078 |
SiO |
Silicon monoxide |
rSiO |
1.510 |
1.588 |
0.078 |
ClCN |
chlorocyanogen |
rCCl |
1.629 |
1.707 |
0.078 |
CH3SCH2CH3 |
Ethane, (methylthio)- |
rCS |
1.804 |
1.882 |
0.078 |
CH3SCH3 |
Dimethyl sulfide |
rCS |
1.802 |
1.880 |
0.078 |
HCF |
Fluoromethylene |
rCF |
1.305 |
1.383 |
0.077 |
CH3COF |
Acetyl fluoride |
rCF |
1.348 |
1.425 |
0.077 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
rCCl |
1.717 |
1.794 |
0.077 |
CHClCCl2 |
Trichloroethylene |
rCCl |
1.714 |
1.790 |
0.076 |
HPO |
Hydrogen phosphorus oxide |
rPH |
1.433 |
1.509 |
0.076 |
CF2 |
Difluoromethylene |
rCF |
1.297 |
1.372 |
0.075 |
CF2 |
Difluoromethylene |
rCF |
1.297 |
1.372 |
0.075 |
CH3CHS |
Thioacetaldehyde |
rCS |
1.610 |
1.684 |
0.074 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
1.550 |
0.074 |
NF3 |
Nitrogen trifluoride |
rNF |
1.365 |
1.439 |
0.074 |
BeF |
Beryllium monofluoride |
rBeF |
1.361 |
1.435 |
0.074 |
BeF |
Beryllium monofluoride |
rBeF |
1.361 |
1.435 |
0.074 |
BeCl |
beryllium monochloride |
rBeCl |
1.797 |
1.871 |
0.074 |
BeCl |
beryllium monochloride |
rBeCl |
1.797 |
1.871 |
0.074 |
CFCl3 |
Trichloromonofluoromethane |
rCCl |
1.764 |
1.837 |
0.074 |
CHClCCl2 |
Trichloroethylene |
rCCl |
1.712 |
1.785 |
0.073 |
AlO |
Aluminum monoxide |
rAlO |
1.618 |
1.691 |
0.073 |
AlO |
Aluminum monoxide |
rAlO |
1.618 |
1.691 |
0.073 |
CH3CHS |
Thioacetaldehyde |
rCS |
1.610 |
1.682 |
0.072 |
NaH |
sodium hydride |
rNaH |
1.887 |
1.958 |
0.071 |
NaH |
sodium hydride |
rNaH |
1.887 |
1.958 |
0.071 |
CH3SH |
Methanethiol |
rCS |
1.818 |
1.889 |
0.071 |
C3H6S |
Thietane |
rCS |
1.847 |
1.918 |
0.071 |
LiH |
Lithium Hydride |
rLiH |
1.595 |
1.665 |
0.070 |
LiH |
Lithium Hydride |
rLiH |
1.595 |
1.665 |
0.070 |
SiH |
Silylidyne |
rSiH |
1.520 |
1.590 |
0.070 |
SiH |
Silylidyne |
rSiH |
1.520 |
1.590 |
0.070 |
C4H8S |
Thiophene, tetrahydro- |
rCS |
1.835 |
1.904 |
0.069 |
C2Cl4 |
Tetrachloroethylene |
rCCl |
1.718 |
1.787 |
0.069 |
N2F2 |
(Z)-Difluorodiazene |
rNF |
1.384 |
1.453 |
0.069 |
C4N2 |
2-Butynedinitrile |
rCC |
1.190 |
1.258 |
0.068 |
PH |
phosphorus monohydride |
rPH |
1.418 |
1.486 |
0.068 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.145 |
-0.068 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.145 |
-0.068 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.145 |
-0.068 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.145 |
-0.068 |
CH3CH2SH |
ethanethiol |
rSH |
1.322 |
1.390 |
0.068 |
CH3CH2SH |
ethanethiol |
rSH |
1.322 |
1.390 |
0.068 |
CH3CH2SH |
ethanethiol |
rSH |
1.322 |
1.390 |
0.068 |
CH3CH2SH |
ethanethiol |
rSH |
1.322 |
1.390 |
0.068 |
OCS |
Carbonyl sulfide |
rCS |
1.560 |
1.627 |
0.067 |
NaF |
sodium fluoride |
rNaF |
1.926 |
1.993 |
0.067 |
NaF |
sodium fluoride |
rNaF |
1.926 |
1.993 |
0.067 |
C2H5Br |
Ethyl bromide |
rCBr |
1.950 |
2.017 |
0.067 |
C2H5Br |
Ethyl bromide |
rCBr |
1.950 |
2.017 |
0.067 |
AlH |
aluminum monohydride |
rAlH |
1.648 |
1.714 |
0.067 |
CF3Cl |
Methane, chlorotrifluoro- |
rCCl |
1.752 |
1.818 |
0.066 |
PH |
phosphorus monohydride |
rPH |
1.420 |
1.486 |
0.066 |
CH3CH2SH |
ethanethiol |
rSH |
1.322 |
1.388 |
0.066 |
CH3CH2SH |
ethanethiol |
rSH |
1.322 |
1.388 |
0.066 |
HFCO |
formyl fluoride |
rCF |
1.338 |
1.404 |
0.066 |
C3 |
carbon trimer |
rCC |
1.277 |
1.343 |
0.065 |
PN |
Phosphorus mononitride |
rPN |
1.491 |
1.556 |
0.065 |
H2CS |
Thioformaldehyde |
rCS |
1.611 |
1.676 |
0.065 |
H2CS |
Thioformaldehyde |
rCS |
1.611 |
1.676 |
0.065 |
BF |
Boron monofluoride |
rBF |
1.267 |
1.331 |
0.064 |
BF |
Boron monofluoride |
rBF |
1.267 |
1.331 |
0.064 |
C2H6N2O2 |
Dimethylnitroamine |
rNO |
1.223 |
1.287 |
0.064 |
CH3CHSHCH3 |
2-Propanethiol |
rCS |
1.849 |
1.913 |
0.064 |
PH |
phosphorus monohydride |
rPH |
1.422 |
1.486 |
0.064 |
AlF3 |
Aluminum trifluoride |
rAlF |
1.630 |
1.693 |
0.063 |
CH3Br |
methyl bromide |
rCBr |
1.934 |
1.997 |
0.063 |
CH3Br |
methyl bromide |
rCBr |
1.934 |
1.997 |
0.063 |
CHBr3 |
bromoform |
rCBr |
1.924 |
1.987 |
0.063 |
Si2H6 |
disilane |
rSiSi |
2.320 |
2.382 |
0.062 |
Si2H6 |
disilane |
rSiSi |
2.320 |
2.382 |
0.062 |
CH3SH |
Methanethiol |
rCS |
1.818 |
1.880 |
0.062 |
CH3NO3 |
Methyl nitrate |
rNO |
1.205 |
1.267 |
0.062 |
CP |
Carbon monophosphide |
rCP |
1.562 |
1.624 |
0.061 |
C2F6 |
hexafluoroethane |
rCF |
1.320 |
1.381 |
0.061 |
CH3PH2 |
Methyl phosphine |
rCP |
1.858 |
1.919 |
0.061 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.829 |
-0.061 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.829 |
-0.061 |
CH2O2 |
Dioxirane |
rCO |
1.388 |
1.449 |
0.061 |
CF3CN |
Acetonitrile, trifluoro- |
rCF |
1.328 |
1.389 |
0.061 |
C3O2 |
Carbon suboxide |
rCC |
1.251 |
1.312 |
0.061 |
SiH2 |
silicon dihydride |
rSiH |
1.514 |
1.575 |
0.061 |
SiH2 |
silicon dihydride |
rSiH |
1.514 |
1.575 |
0.061 |
HCNO |
fulminic acid |
rNO |
1.199 |
1.260 |
0.061 |
HCNO |
fulminic acid |
rNO |
1.199 |
1.260 |
0.061 |
CH3SH |
Methanethiol |
rSH |
1.329 |
1.390 |
0.061 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
rCF |
1.340 |
1.401 |
0.061 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.303 |
0.060 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.303 |
0.060 |
CS2 |
Carbon disulfide |
rCS |
1.554 |
1.614 |
0.060 |
BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.190 |
0.060 |
CHF3 |
Methane, trifluoro- |
rCF |
1.328 |
1.388 |
0.060 |
C2H4O |
Ethylene oxide |
rCO |
1.425 |
1.485 |
0.060 |
HBS |
hydrogen boron sulfide |
rBS |
1.599 |
1.659 |
0.060 |
CH2Br2 |
dibromomethane |
rCBr |
1.925 |
1.984 |
0.059 |
CH2Br2 |
dibromomethane |
rCBr |
1.925 |
1.984 |
0.059 |
CH3CH(CH3)ONO |
Isopropyl nitrite |
rNO |
1.170 |
1.229 |
0.059 |
CF4 |
Carbon tetrafluoride |
rCF |
1.315 |
1.374 |
0.059 |
C4 |
Carbon tetramer |
rCC |
1.304 |
1.363 |
0.059 |
C4 |
Carbon tetramer |
rCC |
1.304 |
1.363 |
0.059 |
LiOH |
lithium hydroxide |
rLiO |
1.582 |
1.641 |
0.059 |
LiOH |
lithium hydroxide |
rLiO |
1.582 |
1.641 |
0.059 |
CF2O |
Carbonic difluoride |
rCF |
1.312 |
1.371 |
0.059 |
CH2F2 |
Methane, difluoro- |
rCF |
1.351 |
1.410 |
0.059 |
CBr4 |
Carbon tetrabromide |
rCBr |
1.942 |
2.001 |
0.059 |
CBr4 |
Carbon tetrabromide |
rCBr |
1.942 |
2.001 |
0.059 |
C2H3Br |
vinyl bromide |
rCBr |
1.884 |
1.943 |
0.059 |
N2O |
Nitrous oxide |
rNO |
1.184 |
1.243 |
0.059 |
N2O |
Nitrous oxide |
rNO |
1.184 |
1.243 |
0.059 |
B2Cl4 |
Diboron tetrachloride |
rBCl |
1.750 |
1.808 |
0.058 |
B2Cl4 |
Diboron tetrachloride |
rBCl |
1.750 |
1.808 |
0.058 |
CH3CHF2 |
Ethane, 1,1-difluoro- |
rCF |
1.364 |
1.422 |
0.058 |
CH3ONO |
Methyl nitrite |
rNO |
1.182 |
1.240 |
0.058 |
CF3Cl |
Methane, chlorotrifluoro- |
rCF |
1.325 |
1.383 |
0.058 |
MgH |
magnesium monohydride |
rMgH |
1.730 |
1.787 |
0.058 |
MgH |
magnesium monohydride |
rMgH |
1.730 |
1.787 |
0.058 |
HNO3 |
Nitric acid |
rNO |
1.211 |
1.269 |
0.058 |
CH3SH |
Methanethiol |
rSH |
1.329 |
1.387 |
0.058 |
CH3CH(CH3)ONO |
Isopropyl nitrite |
rCO |
1.432 |
1.489 |
0.057 |
CH2CF2 |
Ethene, 1,1-difluoro- |
rCF |
1.315 |
1.372 |
0.057 |
BCl3 |
Borane, trichloro- |
rBCl |
1.742 |
1.799 |
0.057 |
DS |
Mercapto-d |
rSD |
1.341 |
1.398 |
0.057 |
C3H6O |
Propylene oxide |
rCO |
1.436 |
1.493 |
0.057 |
HS |
Mercapto radical |
rSH |
1.341 |
1.398 |
0.057 |
HS |
Mercapto radical |
rSH |
1.341 |
1.398 |
0.057 |
HN3 |
hydrogen azide |
rNH |
0.975 |
1.031 |
0.056 |
FNO |
Nitrosyl fluoride |
rNO |
1.136 |
1.192 |
0.056 |
O2+ |
diatomic oxygen cation |
rOO |
1.116 |
1.172 |
0.056 |
F3NO |
Nitrogen trifluoride oxide |
rNF |
1.431 |
1.487 |
0.056 |
C6H5NO2 |
Nitrobenzene |
rNO |
1.223 |
1.279 |
0.056 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.808 |
-0.056 |
O2 |
Oxygen diatomic |
rOO |
1.208 |
1.263 |
0.055 |
O2 |
Oxygen diatomic |
rOO |
1.208 |
1.263 |
0.055 |
C3O2 |
Carbon suboxide |
rCO |
1.146 |
1.201 |
0.055 |
SiN |
Silicon nitride |
rSiN |
1.575 |
1.630 |
0.055 |
C4N2 |
2-Butynedinitrile |
rCN |
1.140 |
1.194 |
0.054 |
FNO3 |
Fluorine nitrate |
rNO |
1.184 |
1.238 |
0.054 |
ClNO |
Nitrosyl chloride |
rNO |
1.139 |
1.193 |
0.054 |
CH2C(CH3)OCH3 |
1-Propene, 2-methoxy- |
rCO |
1.353 |
1.407 |
0.054 |
NO2 |
Nitrogen dioxide |
rNO |
1.193 |
1.247 |
0.054 |
NO2 |
Nitrogen dioxide |
rNO |
1.193 |
1.247 |
0.054 |
CH3CH2SH |
ethanethiol |
rSH |
1.336 |
1.390 |
0.054 |
CH3CH2SH |
ethanethiol |
rSH |
1.336 |
1.390 |
0.054 |
CH3CH2SH |
ethanethiol |
rSH |
1.336 |
1.390 |
0.054 |
CH3CH2SH |
ethanethiol |
rSH |
1.336 |
1.390 |
0.054 |
CH2PH |
Phosphaethene |
rPH |
1.420 |
1.474 |
0.054 |
CH2PH |
Phosphaethene |
rPH |
1.420 |
1.474 |
0.054 |
C3H7SH |
1-Propanethiol |
rSH |
1.336 |
1.389 |
0.053 |
N2O3 |
Dinitrogen trioxide |
rNO |
1.202 |
1.255 |
0.053 |
F3NO |
Nitrogen trifluoride oxide |
rNO |
1.158 |
1.211 |
0.053 |
N2O3 |
Dinitrogen trioxide |
rNO |
1.142 |
1.195 |
0.053 |
HNO2 |
Nitrous acid |
rNO |
1.169 |
1.222 |
0.053 |
CFCl3 |
Trichloromonofluoromethane |
rCF |
1.345 |
1.398 |
0.053 |
FNO3 |
Fluorine nitrate |
rNO |
1.507 |
1.559 |
0.052 |
N2O4 |
Dinitrogen tetroxide |
rNO |
1.190 |
1.242 |
0.052 |
H2S |
Hydrogen sulfide |
rSH |
1.336 |
1.388 |
0.052 |
H2S |
Hydrogen sulfide |
rSH |
1.336 |
1.388 |
0.052 |
H2S2 |
Disulfane |
rSH |
1.342 |
1.394 |
0.052 |
FCN |
Cyanogen fluoride |
rCF |
1.262 |
1.314 |
0.052 |
CH3F |
Methyl fluoride |
rCF |
1.383 |
1.435 |
0.052 |
CH3CH2SH |
ethanethiol |
rSH |
1.336 |
1.388 |
0.052 |
CH3CH2SH |
ethanethiol |
rSH |
1.336 |
1.388 |
0.052 |
D2S |
Hydrogen sulfide-d2 |
rDS |
1.336 |
1.388 |
0.052 |
CF3 |
Trifluoromethyl radical |
rCF |
1.318 |
1.370 |
0.052 |
CF3 |
Trifluoromethyl radical |
rCF |
1.318 |
1.370 |
0.052 |
C2H5F |
fluoroethane |
rCF |
1.398 |
1.449 |
0.051 |
BeS |
beryllium sulfide |
rBeS |
1.742 |
1.793 |
0.051 |
BrCN |
Cyanogen bromide |
rCBr |
1.789 |
1.840 |
0.051 |
BrCN |
Cyanogen bromide |
rCBr |
1.789 |
1.840 |
0.051 |
C5H8 |
Bicyclo[2.1.0]pentane |
rCC |
1.507 |
1.558 |
0.051 |
C4H2 |
Diacetylene |
rCC |
1.205 |
1.256 |
0.051 |
C4H2 |
Diacetylene |
rCC |
1.205 |
1.256 |
0.051 |
HNCO |
Isocyanic acid |
rCO |
1.164 |
1.214 |
0.050 |
C6H8 |
Bicyclo[3.1.0]hex-2-ene |
rCC |
1.482 |
1.532 |
0.050 |
HCl |
Hydrogen chloride |
rHCl |
1.275 |
1.325 |
0.050 |
HCl |
Hydrogen chloride |
rHCl |
1.275 |
1.325 |
0.050 |
402 molecules.