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Bad Calculated Bond Lengths

List of molecules with calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.

Calculated at QCISD(T)/daug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
S4 Sulfur tetramer rSS 2.155 3.021 0.866
S4 Sulfur tetramer rSS 2.155 2.931 0.776
CH3CH2SH ethanethiol rCH 1.095 1.854 0.759
S4 Sulfur tetramer rSS 2.155 2.643 0.488
CH3CH2SH ethanethiol rCH 1.089 1.537 0.448
CH3CH2SH ethanethiol rCH 1.092 1.537 0.445
C2H4F2 1,2-difluoroethane rCH 1.093 1.526 0.433
C2H4F2 1,2-difluoroethane rCH 1.093 1.514 0.421
CH2CHCH2F Allyl Fluoride rHC 1.130 1.508 0.378
C3H3NO Isoxazole rCH 1.075 1.441 0.366
CH3CH2SH ethanethiol rCC 1.528 1.854 0.326
CH3CH2SH ethanethiol rCS 1.820 1.537 -0.283
S4 Sulfur tetramer rSS 1.898 2.177 0.279
C2H2+ acetylene cation rCH 1.077 1.335 0.258
Si2H2 disilyne rSiH 1.668 1.474 -0.194
Si2H2 disilyne rSiSi 2.215 2.022 -0.193
Si2H2 disilyne rSiH 1.668 1.503 -0.165
Ar2 Argon diatomic rArAr 3.758 3.922 0.164
N2 Nitrogen diatomic rNN 1.098 1.234 0.137
N2 Nitrogen diatomic rNN 1.098 1.234 0.137
Na2 Sodium diatomic rNaNa 3.079 3.203 0.124
N2 Nitrogen diatomic rNN 1.213 1.121 -0.091
N2 Nitrogen diatomic rNN 1.213 1.121 -0.091
OClO Chlorine dioxide rClO 1.470 1.560 0.090
C2H2+ acetylene cation rCC 1.253 1.340 0.087
NaLi lithium sodium rLiNa 2.889 2.968 0.079
Cl2 Chlorine diatomic rClCl 1.988 2.063 0.075
CH3SSH Hydrogen methyl disulfide rSS 2.038 2.112 0.074
SO Sulfur monoxide rSO 1.481 1.555 0.074
SO Sulfur monoxide rSO 1.481 1.555 0.074
HSiCl Chlorosilylene rSiCl 2.067 2.139 0.072
SiCl Clorosilylidyne rSiCl 2.061 2.132 0.071
Si2H2 disilyne rSiH 1.668 1.739 0.071
Br2 Bromine diatomic rBrBr 2.281 2.351 0.070
GaAs Gallium arsenide rGaAs 2.530 2.600 0.070
NH2SH Thiohydroxylamine rNS 1.705 1.775 0.070
NH2SH Thiohydroxylamine rNS 1.705 1.775 0.070
PF2 Phosphorus difluoride rPF 1.579 1.649 0.070
SSO Disulfur monoxide rSS 1.884 1.953 0.069
BrCl Bromine monochloride rClBr 2.136 2.204 0.068
LiBr Lithium Bromide rLiBr 2.170 2.237 0.067
SFCl Sulfur chloride fluoride rSCl 1.994 2.061 0.067
SSO Disulfur monoxide rSO 1.456 1.523 0.067
SiF2 Silicon difluoride rFSi 1.590 1.657 0.067
SO2 Sulfur dioxide rSO 1.432 1.498 0.066
GaBr Gallium monobromide rGaBr 2.352 2.419 0.066
SF2 sulfur difluoride rSF 1.587 1.653 0.066
SF4 Sulfur tetrafluoride rSF 1.545 1.609 0.064
SF Monosulfur monofluoride rSF 1.599 1.663 0.064
Si2H2 disilyne rSiSi 2.215 2.152 -0.064
GaCl Gallium monochloride rClGa 2.202 2.265 0.064
S3 Sulfur trimer rSS 1.917 1.980 0.063
SFCl Sulfur chloride fluoride rFS 1.606 1.669 0.063
AlNC Aluminum isocyanide rAlN 1.855 1.917 0.063
SO3 Sulfur trioxide rSO 1.418 1.479 0.062
SiH2F2 difluorosilane rSiF 1.576 1.638 0.062
SiH3F monofluorosilane rSiF 1.595 1.656 0.062
GeCl Germanium monochloride rClGe 2.164 2.225 0.061
HSiBr monobromosilylene rSiBr 2.237 2.297 0.060
SO Sulfur monoxide rSO 1.481 1.540 0.059
SO Sulfur monoxide rSO 1.481 1.540 0.059
SiHF3 trifluorosilane rSiF 1.563 1.621 0.058
LiCl lithium chloride rLiCl 2.021 2.078 0.058
BrO+ Bromine monoxide cation rOBr 1.635 1.692 0.057
S2 Sulfur diatomic rSS 1.889 1.946 0.057
SF4 Sulfur tetrafluoride rSF 1.646 1.702 0.056
SiO Silicon monoxide rSiO 1.510 1.566 0.056
NH2SH Thiohydroxylamine rNS 1.719 1.775 0.056
NH2SH Thiohydroxylamine rNS 1.719 1.775 0.056
SiH3Cl chlorosilane rSiCl 2.051 2.106 0.056
HCO Formyl radical rCH 1.080 1.135 0.055
S4 Sulfur tetramer rSS 1.898 1.953 0.055
SO Sulfur monoxide rOS 1.500 1.555 0.055
SO Sulfur monoxide rOS 1.500 1.555 0.055
GaAs Gallium arsenide rGaAs 2.530 2.584 0.054
BrO Bromine monoxide rOBr 1.718 1.772 0.054
SiS silicon monosulfide rSiS 1.929 1.983 0.053
SiSe Silicon Monoselenide rSiSe 2.058 2.111 0.053
HN3 hydrogen azide rNH 0.975 1.028 0.053
AlF Aluminum monofluoride rAlF 1.654 1.705 0.050
Si2H2 disilyne rSiSi 2.215 2.266 0.050
81 molecules.