Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.294 |
3.209 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.472 |
2.385 |
C5H6 |
1,3-Cyclopentadiene |
rCC |
1.340 |
3.382 |
2.042 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
4.285 |
1.825 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.209 |
0.906 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.293 |
0.817 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.855 |
0.768 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.843 |
0.748 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.843 |
0.748 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.839 |
0.744 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.088 |
0.744 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.088 |
0.744 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.087 |
0.744 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.087 |
0.744 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.889 |
0.734 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.801 |
0.703 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.784 |
0.686 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.717 |
0.562 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.717 |
0.562 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
4.440 |
0.550 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.711 |
0.504 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.537 |
0.467 |
C4H4N2 |
Succinonitrile |
rCC |
1.561 |
1.102 |
-0.459 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.544 |
0.455 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.544 |
0.455 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.544 |
0.455 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.544 |
0.452 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.544 |
0.452 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.544 |
0.452 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.536 |
0.443 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.526 |
0.433 |
C4H4N2 |
Succinonitrile |
rCH |
1.123 |
1.555 |
0.432 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.106 |
-0.424 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.102 |
-0.413 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.517 |
0.387 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.513 |
0.383 |
C4H4N2 |
Succinonitrile |
rCH |
1.111 |
1.489 |
0.378 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.084 |
-0.376 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.084 |
-0.376 |
C5H6 |
1,3-Cyclopentadiene |
rCC |
1.460 |
1.094 |
-0.366 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.438 |
0.363 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.430 |
0.331 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.404 |
0.325 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.404 |
0.325 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.083 |
-0.317 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.083 |
-0.317 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.083 |
-0.317 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.843 |
0.315 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.843 |
0.315 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.839 |
0.311 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.983 |
0.282 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.544 |
-0.276 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.544 |
-0.276 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.544 |
-0.276 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.938 |
0.265 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.937 |
0.264 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.545 |
0.245 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.282 |
0.242 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.318 |
0.241 |
ONNO |
NO dimer |
rNN |
2.236 |
1.996 |
-0.240 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.138 |
0.240 |
HeH+ |
Helium hydride cation |
rHHe |
0.790 |
0.590 |
-0.200 |
HeH+ |
Helium hydride cation |
rHHe |
0.790 |
0.590 |
-0.200 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.474 |
-0.194 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.022 |
-0.194 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.110 |
0.193 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.783 |
0.187 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.783 |
0.187 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.542 |
0.183 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.083 |
-0.177 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.083 |
-0.177 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.083 |
-0.177 |
NO3 |
Nitrogen trioxide |
rNO |
1.238 |
1.405 |
0.167 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.505 |
-0.163 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.237 |
-0.163 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.237 |
-0.163 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.237 |
-0.163 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.237 |
-0.163 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.237 |
-0.163 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.237 |
-0.163 |
C5H6 |
1,3-Cyclopentadiene |
rCC |
1.540 |
1.383 |
-0.157 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.254 |
0.156 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.254 |
0.156 |
FO |
Oxygen monofluoride |
rFO |
1.354 |
1.508 |
0.154 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.090 |
-0.150 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
3.037 |
0.148 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
3.037 |
0.148 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.745 |
0.147 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.446 |
-0.144 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.647 |
-0.139 |
Li2+ |
lithium diatomic cation |
rLiLi |
3.112 |
3.250 |
0.139 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.083 |
-0.137 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.083 |
-0.137 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.083 |
-0.137 |
LiF |
lithium fluoride |
rLiF |
1.564 |
1.701 |
0.137 |
LiF |
lithium fluoride |
rLiF |
1.564 |
1.701 |
0.137 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.113 |
-0.133 |
LiO |
lithium oxide |
rLiO |
1.688 |
1.816 |
0.128 |
LiO |
lithium oxide |
rLiO |
1.688 |
1.816 |
0.128 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.762 |
0.119 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.361 |
0.119 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.361 |
0.119 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.720 |
0.117 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.352 |
0.099 |
O2+ |
diatomic oxygen cation |
rOO |
1.116 |
1.215 |
0.098 |
O2+ |
diatomic oxygen cation |
rOO |
1.116 |
1.215 |
0.098 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.736 |
0.095 |
BC |
boron monocarbide |
rBC |
1.491 |
1.400 |
-0.091 |
C2F2 |
difluoroacetylene |
rCC |
1.187 |
1.277 |
0.090 |
NaO |
sodium monoxide |
rONa |
2.052 |
2.140 |
0.089 |
NaO |
sodium monoxide |
rONa |
2.052 |
2.140 |
0.089 |
NaCl |
Sodium Chloride |
rNaCl |
2.361 |
2.449 |
0.089 |
NaCl |
Sodium Chloride |
rNaCl |
2.361 |
2.449 |
0.089 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.755 |
0.087 |
LiCl |
lithium chloride |
rLiCl |
2.021 |
2.108 |
0.087 |
LiCl |
lithium chloride |
rLiCl |
2.021 |
2.108 |
0.087 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.783 |
0.087 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.783 |
0.087 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.676 |
0.086 |
BH3PH3 |
borane phosphine |
rBP |
1.937 |
2.023 |
0.086 |
O2 |
Oxygen diatomic |
rOO |
1.208 |
1.293 |
0.085 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.533 |
0.085 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.563 |
0.082 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.563 |
0.082 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.563 |
0.082 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.563 |
0.082 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.135 |
-0.080 |
P2 |
Phosphorus diatomic |
rPP |
1.893 |
1.973 |
0.079 |
P2 |
Phosphorus diatomic |
rPP |
1.893 |
1.973 |
0.079 |
C4N2 |
2-Butynedinitrile |
rCC |
1.190 |
1.269 |
0.079 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.791 |
0.078 |
NaS |
Sodium sulfide |
rNaS |
2.489 |
2.567 |
0.078 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.606 |
0.076 |
NaF |
sodium fluoride |
rNaF |
1.926 |
1.999 |
0.073 |
NaF |
sodium fluoride |
rNaF |
1.926 |
1.999 |
0.073 |
F2+ |
flourine diatomic cation |
rFF |
1.322 |
1.394 |
0.072 |
F2+ |
flourine diatomic cation |
rFF |
1.322 |
1.394 |
0.072 |
F2SO |
Thionyl Fluoride |
rFS |
1.585 |
1.658 |
0.072 |
N2O |
Nitrous oxide |
rNN |
1.128 |
1.200 |
0.072 |
N2O |
Nitrous oxide |
rNN |
1.128 |
1.200 |
0.072 |
N2O |
Nitrous oxide |
rNN |
1.128 |
1.200 |
0.072 |
HClO4 |
perchloric acid |
rOCl |
1.404 |
1.475 |
0.071 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.540 |
0.071 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.540 |
0.071 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.540 |
0.071 |
H2SO4 |
Sulfuric acid |
rSO |
1.574 |
1.644 |
0.070 |
C4N2 |
2-Butynedinitrile |
rCN |
1.140 |
1.209 |
0.069 |
ClSSCl |
Disulfur dichloride |
rSS |
1.931 |
2.000 |
0.069 |
S2N2 |
Disulfur dinitride |
rNS |
1.642 |
1.710 |
0.068 |
LiOH |
lithium hydroxide |
rLiO |
1.582 |
1.650 |
0.068 |
LiOH |
lithium hydroxide |
rLiO |
1.582 |
1.650 |
0.068 |
MgF |
Magnesium monofluoride |
rMgF |
1.750 |
1.818 |
0.068 |
LiS |
Lithium monosulfide |
rLiS |
2.150 |
2.217 |
0.067 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
2.145 |
0.067 |
ClFO3 |
Perchloryl fluoride |
rClO |
1.400 |
1.467 |
0.067 |
S2 |
Sulfur diatomic |
rSS |
1.889 |
1.956 |
0.066 |
LiNH2 |
lithium amide |
rLiN |
1.736 |
1.801 |
0.065 |
C3 |
carbon trimer |
rCC |
1.277 |
1.342 |
0.065 |
SO+ |
sulfur monoxide cation |
rOS |
1.424 |
1.489 |
0.065 |
SO+ |
sulfur monoxide cation |
rOS |
1.424 |
1.489 |
0.065 |
C3 |
carbon trimer |
rCC |
1.277 |
1.342 |
0.065 |
C3 |
carbon trimer |
rCC |
1.277 |
1.342 |
0.065 |
C3 |
carbon trimer |
rCC |
1.277 |
1.342 |
0.065 |
C3 |
carbon trimer |
rCC |
1.277 |
1.342 |
0.065 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.520 |
0.064 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.520 |
0.064 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.306 |
0.063 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.306 |
0.063 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.563 |
0.063 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.563 |
0.063 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.563 |
0.063 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.563 |
0.063 |
BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.193 |
0.063 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.602 |
0.063 |
S2+ |
sulfur diatomic cation |
rSS |
1.825 |
1.887 |
0.062 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.160 |
0.062 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.160 |
0.062 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.160 |
0.062 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.160 |
0.062 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.160 |
0.062 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.160 |
0.062 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.160 |
0.062 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.160 |
0.062 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
1.960 |
0.062 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
1.960 |
0.062 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.494 |
0.062 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.494 |
0.062 |
NO+ |
nitric oxide cation |
rNO |
1.066 |
1.127 |
0.062 |
NO+ |
nitric oxide cation |
rNO |
1.066 |
1.127 |
0.062 |
PF |
phosphorus monofluoride |
rFP |
1.593 |
1.654 |
0.062 |
PN |
Phosphorus mononitride |
rPN |
1.491 |
1.552 |
0.061 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
1.537 |
0.061 |
SiC2 |
Silicon dicarbide |
rCC |
1.265 |
1.326 |
0.061 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.189 |
0.061 |
CH3OCl |
methyl hypochlorite |
rCO |
1.389 |
1.449 |
0.060 |
C2- |
carbon diatomic anion |
rCC |
1.268 |
1.328 |
0.060 |
SSO |
Disulfur monoxide |
rSS |
1.884 |
1.944 |
0.060 |
C3O2 |
Carbon suboxide |
rCC |
1.251 |
1.311 |
0.060 |
C3O2 |
Carbon suboxide |
rCC |
1.251 |
1.311 |
0.060 |
C4H2 |
Diacetylene |
rCC |
1.205 |
1.264 |
0.059 |
C4H2 |
Diacetylene |
rCC |
1.205 |
1.264 |
0.059 |
CH2ClCCCl |
1,3-dichloropropyne |
rCC |
1.201 |
1.260 |
0.059 |
SSO |
Disulfur monoxide |
rSS |
1.884 |
1.943 |
0.059 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
1.638 |
0.059 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.649 |
0.059 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.649 |
0.059 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.157 |
-0.059 |
PF3 |
Phosphorus trifluoride |
rFP |
1.561 |
1.620 |
0.059 |
P2+ |
phosphorus diatomic cation |
rPP |
1.986 |
2.044 |
0.058 |
CH3OCl |
methyl hypochlorite |
rOCl |
1.674 |
1.732 |
0.058 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.755 |
0.058 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.755 |
0.058 |
HN3 |
hydrogen azide |
rNH |
0.975 |
1.033 |
0.058 |
HN3 |
hydrogen azide |
rNH |
0.975 |
1.033 |
0.058 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.426 |
-0.058 |
AlNC |
Aluminum isocyanide |
rNC |
1.163 |
1.220 |
0.057 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.654 |
0.057 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.654 |
0.057 |
Li2O |
dilithium oxide |
rLiO |
1.606 |
1.663 |
0.057 |
Li2O |
dilithium oxide |
rLiO |
1.606 |
1.663 |
0.057 |
NS+ |
nitrogen sulfide cation |
rNS |
1.440 |
1.497 |
0.057 |
FNO3 |
Fluorine nitrate |
rNO |
1.507 |
1.564 |
0.057 |
PO- |
phosphorus monoxide anion |
rOP |
1.540 |
1.597 |
0.057 |
O2 |
Oxygen diatomic |
rOO |
1.208 |
1.264 |
0.056 |
O2 |
Oxygen diatomic |
rOO |
1.208 |
1.264 |
0.056 |
O2 |
Oxygen diatomic |
rOO |
1.208 |
1.264 |
0.056 |
HCCCN |
Cyanoacetylene |
rCC |
1.206 |
1.262 |
0.056 |
C5H6 |
1-Buten-3-yne, 2-methyl- |
rCC |
1.207 |
1.263 |
0.056 |
PS |
phosphorus sulfide |
rPS |
1.900 |
1.845 |
-0.055 |
PS |
phosphorus sulfide |
rPS |
1.900 |
1.845 |
-0.055 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.473 |
0.055 |
BeCl2 |
Beryllium chloride |
rBeCl |
1.750 |
1.805 |
0.055 |
SO3 |
Sulfur trioxide |
rSO |
1.418 |
1.473 |
0.055 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.596 |
1.651 |
0.055 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.600 |
0.055 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.600 |
0.055 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.486 |
0.055 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.486 |
0.055 |
C4H6O2 |
2,3-Butanedione |
rCC |
1.507 |
1.562 |
0.055 |
F3PO |
Phosphoryl fluoride |
rFP |
1.524 |
1.578 |
0.054 |
CHClCHCl |
Ethene, 1,2-dichloro-, (Z)- |
rCC |
1.317 |
1.372 |
0.054 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.836 |
0.054 |
C2H2 |
Acetylene |
rCC |
1.203 |
1.257 |
0.054 |
C2H2 |
Acetylene |
rCC |
1.203 |
1.257 |
0.054 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.665 |
0.054 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.665 |
0.054 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.535 |
0.054 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.535 |
0.054 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.535 |
0.054 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.535 |
0.054 |
HCCCl |
Chloroacetylene |
rCC |
1.203 |
1.257 |
0.054 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.641 |
0.054 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.641 |
0.054 |
C6H5CCH |
phenylacetylene |
rCC |
1.208 |
1.262 |
0.053 |
HCO |
Formyl radical |
rCH |
1.080 |
1.133 |
0.053 |
HCO |
Formyl radical |
rCH |
1.080 |
1.133 |
0.053 |
PF+ |
phosphorus monofluoride cation |
rFP |
1.500 |
1.553 |
0.053 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.160 |
-0.053 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.160 |
-0.053 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.160 |
-0.053 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.160 |
-0.053 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.160 |
-0.053 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.160 |
-0.053 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.160 |
-0.053 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.160 |
-0.053 |
HCO |
Formyl radical |
rCH |
1.080 |
1.133 |
0.053 |
C4 |
Carbon tetramer |
rCC |
1.304 |
1.357 |
0.052 |
F2CCCF2 |
tetrafluoroallene |
rCC |
1.282 |
1.334 |
0.052 |
CH3CCH |
propyne |
rCC |
1.207 |
1.260 |
0.052 |
CH3CCH |
propyne |
rCC |
1.207 |
1.260 |
0.052 |
C2Cl2 |
dichloroacetylene |
rCCl |
1.612 |
1.664 |
0.052 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.757 |
0.052 |
CH3CH(CH3)ONO |
Isopropyl nitrite |
rNO |
1.170 |
1.222 |
0.052 |
C2N2 |
Cyanogen |
rCN |
1.154 |
1.206 |
0.052 |
C2N2 |
Cyanogen |
rCN |
1.154 |
1.206 |
0.052 |
HCNO |
fulminic acid |
rCH |
1.027 |
1.079 |
0.052 |
FNO2 |
Nitryl fluoride |
rNF |
1.467 |
1.519 |
0.052 |
C12H8 |
biphenylene |
rCC |
1.370 |
1.422 |
0.052 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.263 |
-0.052 |
HCNO |
fulminic acid |
rCH |
1.027 |
1.079 |
0.052 |
C12H8 |
biphenylene |
rCC |
1.370 |
1.422 |
0.052 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.110 |
0.052 |
S3 |
Sulfur trimer |
rSS |
1.917 |
1.968 |
0.051 |
S3 |
Sulfur trimer |
rSS |
1.917 |
1.968 |
0.051 |
NH2SH |
Thiohydroxylamine |
rNS |
1.705 |
1.756 |
0.051 |
NH2SH |
Thiohydroxylamine |
rNS |
1.705 |
1.756 |
0.051 |
PF |
phosphorus monofluoride |
rFP |
1.593 |
1.644 |
0.051 |
HCCF |
Fluoroacetylene |
rCC |
1.198 |
1.249 |
0.051 |
CH2N2 |
diazirine |
rNN |
1.228 |
1.279 |
0.051 |
HCCF |
Fluoroacetylene |
rCC |
1.198 |
1.249 |
0.051 |
C6H10 |
1-Butyne, 3,3-dimethyl- |
rCC |
1.209 |
1.260 |
0.051 |
Cl3PO |
Phosphoryl chloride |
rPCl |
1.989 |
2.040 |
0.051 |
SFCl |
Sulfur chloride fluoride |
rFS |
1.606 |
1.657 |
0.051 |
SiF3 |
Silicon trifluoride radical |
rFSi |
1.565 |
1.616 |
0.051 |
HClO4 |
perchloric acid |
rOCl |
1.414 |
1.464 |
0.050 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.080 |
0.050 |
BH3CO |
Borane carbonyl |
rBC |
1.534 |
1.584 |
0.050 |
BH3CO |
Borane carbonyl |
rBC |
1.534 |
1.584 |
0.050 |
HN3 |
hydrogen azide |
rNN |
1.133 |
1.183 |
0.050 |
SOCl2 |
thionyl chloride |
rSCl |
2.076 |
2.126 |
0.050 |
C5H6 |
Cyclopropylacetylene |
rCC |
1.211 |
1.261 |
0.050 |
C3O2 |
Carbon suboxide |
rCO |
1.146 |
1.196 |
0.050 |
HN3 |
hydrogen azide |
rNN |
1.133 |
1.183 |
0.050 |
C3O2 |
Carbon suboxide |
rCO |
1.146 |
1.196 |
0.050 |
304 molecules.