Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.209 |
3.124 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.410 |
2.323 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.251 |
0.775 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.824 |
0.737 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.823 |
0.728 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.822 |
0.727 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.822 |
0.727 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.822 |
0.727 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.820 |
0.725 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.820 |
0.725 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.062 |
0.719 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.062 |
0.719 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.062 |
0.718 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.062 |
0.718 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.062 |
0.718 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.062 |
0.718 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.061 |
0.718 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.061 |
0.718 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.848 |
0.693 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.772 |
0.674 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.755 |
0.657 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.669 |
0.462 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.608 |
0.453 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.607 |
0.452 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.090 |
-0.440 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.021 |
-0.439 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.021 |
-0.439 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.508 |
0.438 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.521 |
0.432 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.521 |
0.432 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.520 |
0.431 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.519 |
0.430 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.518 |
0.429 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.518 |
0.429 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.521 |
0.429 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.521 |
0.429 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.086 |
-0.429 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.520 |
0.428 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.519 |
0.427 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.518 |
0.426 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.518 |
0.426 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.511 |
0.418 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.511 |
0.418 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.499 |
0.406 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.499 |
0.406 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.499 |
0.406 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.050 |
-0.400 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.050 |
-0.400 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.050 |
-0.400 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.050 |
-0.400 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.491 |
0.361 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.489 |
0.359 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.059 |
-0.341 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.059 |
-0.341 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.059 |
-0.341 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.412 |
0.337 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.789 |
0.329 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
rCF |
1.340 |
1.664 |
0.324 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.409 |
0.310 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.518 |
-0.302 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.518 |
-0.302 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.519 |
-0.301 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.520 |
-0.300 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.521 |
-0.299 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.521 |
-0.299 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.997 |
0.296 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.823 |
0.295 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.822 |
0.294 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.822 |
0.294 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.822 |
0.294 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.820 |
0.292 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.820 |
0.292 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.379 |
-0.270 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.202 |
-0.248 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.202 |
-0.248 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.202 |
-0.248 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.202 |
-0.248 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
4.133 |
0.243 |
ONNO |
NO dimer |
rNN |
2.236 |
2.000 |
-0.237 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.275 |
0.235 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.306 |
0.229 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.474 |
-0.227 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.474 |
-0.227 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.991 |
-0.224 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.979 |
0.221 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.116 |
0.218 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.510 |
0.210 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.458 |
-0.210 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.381 |
-0.209 |
CH2CCHCH3 |
1,2-Butadiene |
rCC |
1.515 |
1.310 |
-0.205 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.059 |
-0.201 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.059 |
-0.201 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.059 |
-0.201 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.050 |
-0.200 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.050 |
-0.200 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.050 |
-0.200 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.050 |
-0.200 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.204 |
-0.196 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.204 |
-0.196 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.204 |
-0.196 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.204 |
-0.196 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.204 |
-0.196 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.204 |
-0.196 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.050 |
-0.190 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.050 |
-0.190 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.050 |
-0.190 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.050 |
-0.190 |
CH2CCHCH3 |
1,2-Butadiene |
rCC |
1.314 |
1.503 |
0.189 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.485 |
-0.183 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.076 |
-0.170 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.087 |
0.170 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.059 |
-0.161 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.059 |
-0.161 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.059 |
-0.161 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.517 |
0.158 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.085 |
-0.155 |
ArH+ |
Argon hydride cation |
rArH |
1.292 |
1.441 |
0.149 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.640 |
-0.147 |
FO |
Oxygen monofluoride |
rFO |
1.354 |
1.499 |
0.145 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.740 |
0.143 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.740 |
0.143 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.218 |
0.121 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.218 |
0.121 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.982 |
-0.118 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.101 |
-0.114 |
PF3 |
Phosphorus trifluoride |
rFP |
1.561 |
1.674 |
0.113 |
BC |
boron monocarbide |
rBC |
1.491 |
1.385 |
-0.107 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
1.923 |
0.101 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.114 |
-0.099 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.114 |
-0.099 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.114 |
-0.099 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.114 |
-0.099 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.114 |
-0.099 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.114 |
-0.099 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.114 |
-0.099 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.114 |
-0.099 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.177 |
0.098 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.177 |
0.098 |
VO |
Vanadium monoxide |
rVO |
1.589 |
1.496 |
-0.093 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.413 |
0.093 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.202 |
0.092 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.202 |
0.092 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.202 |
0.092 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.202 |
0.092 |
CF3CN |
Acetonitrile, trifluoro- |
rCF |
1.328 |
1.419 |
0.091 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.597 |
-0.090 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.128 |
-0.088 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.993 |
-0.085 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.974 |
0.085 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.974 |
0.085 |
C3H4O |
Cyclopropanone |
rCO |
1.191 |
1.274 |
0.083 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.996 |
-0.082 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.750 |
0.077 |
CF3CN |
Acetonitrile, trifluoro- |
rCN |
1.154 |
1.229 |
0.075 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.317 |
0.074 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.317 |
0.074 |
SO+ |
sulfur monoxide cation |
rOS |
1.424 |
1.350 |
-0.074 |
SO+ |
sulfur monoxide cation |
rOS |
1.424 |
1.350 |
-0.074 |
NS |
Mononitrogen monosulfide |
rNS |
1.497 |
1.423 |
-0.074 |
NS |
Mononitrogen monosulfide |
rNS |
1.497 |
1.423 |
-0.074 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.107 |
-0.073 |
C3H4O |
Cyclopropanone |
rCH |
1.086 |
1.013 |
-0.073 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.107 |
-0.073 |
CF3CN |
Acetonitrile, trifluoro- |
rCC |
1.492 |
1.419 |
-0.073 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.411 |
-0.073 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.440 |
-0.072 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.440 |
-0.072 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.665 |
0.071 |
PS |
phosphorus sulfide |
rPS |
1.900 |
1.829 |
-0.071 |
PS |
phosphorus sulfide |
rPS |
1.900 |
1.829 |
-0.071 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.510 |
-0.070 |
CN |
Cyano radical |
rCN |
1.172 |
1.102 |
-0.069 |
PCl3 |
Phosphorus trichloride |
rPCl |
2.043 |
1.974 |
-0.069 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.521 |
-0.069 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.521 |
-0.069 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.321 |
0.068 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.513 |
-0.067 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.665 |
0.067 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.984 |
-0.067 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.513 |
-0.067 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.514 |
-0.066 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.383 |
0.065 |
CH2SHCH2SH |
1,2-Ethanedithiol |
rSH |
1.400 |
1.336 |
-0.064 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.252 |
-0.063 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.488 |
-0.062 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.490 |
-0.060 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.900 |
0.060 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.050 |
-0.060 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.050 |
-0.060 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.050 |
-0.060 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.050 |
-0.060 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.508 |
0.060 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.491 |
-0.059 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.082 |
-0.056 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.082 |
-0.056 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.204 |
-0.056 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.204 |
-0.056 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.204 |
-0.056 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.204 |
-0.056 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.204 |
-0.056 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.204 |
-0.056 |
BrO+ |
Bromine monoxide cation |
rOBr |
1.635 |
1.580 |
-0.055 |
C3H5 |
Allyl radical |
rCC |
1.428 |
1.373 |
-0.055 |
C3H5 |
Allyl radical |
rCC |
1.428 |
1.373 |
-0.055 |
NaF |
sodium fluoride |
rNaF |
1.926 |
1.981 |
0.055 |
ScF |
Scandium monofluoride |
rFSc |
1.788 |
1.843 |
0.055 |
BeCl2 |
Beryllium chloride |
rBeCl |
1.750 |
1.804 |
0.054 |
C4H6 |
Methylenecyclopropane |
rCH |
1.088 |
1.034 |
-0.054 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.893 |
0.053 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
rCH |
1.081 |
1.028 |
-0.053 |
C4H10O |
Ethoxy ethane |
rCO |
1.411 |
1.464 |
0.053 |
C4H6 |
Methylenecyclopropane |
rCH |
1.090 |
1.039 |
-0.051 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.649 |
0.051 |
C5H6 |
Bicyclo[2.1.0]pent-2-ene |
rCC |
1.560 |
1.510 |
-0.050 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.487 |
0.050 |
BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.180 |
0.050 |
216 molecules.