National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at MP4/6-311G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
LiO lithium oxide rLiO 1.688   1.594 -0.094 1 2
Si2 Silicon diatomic rSiSi 2.246   2.176 -0.070 1 2
PS phosphorus sulfide rP=S 1.900   1.831 -0.069 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.453 -0.044 1 2
MgO magnesium oxide rMgO 1.749   1.709 -0.040 1 2
CP Carbon monophosphide rC#P 1.562   1.531 -0.032 1 2
SiN Silicon nitride rSiN 1.575   1.544 -0.031 1 2
CN Cyano radical rC#N 1.172   1.141 -0.031 1 2
C2H Ethynyl radical rC#C 1.217   1.188 -0.029 1 2
LiOH lithium hydroxide rOH 0.969   0.952 -0.017 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.140 -0.014 1 2
HO2 Hydroperoxy radical rOO 1.331   1.321 -0.009 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.967 -0.006 1 2
PO Phosphorus monoxide rP=O 1.476   1.470 -0.006 1 2
LiOH lithium hydroxide rLiO 1.582   1.577 -0.005 1 2
CH2NH Methanimine rCH 1.103   1.099 -0.004 1 3
CH2 Methylene rCH 1.085   1.082 -0.003 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.016 -0.002 2 6
CH2PH Phosphaethene rCH 1.090 ±0.015 1.090 0.000 1 3
CH3NH2 methyl amine rCN 1.471 ±0.003 1.471 0.000 1 2
CH2PH Phosphaethene rCH 1.090 ±0.015 1.090 0.000 1 4
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.918 0.001 1 2
HO2 Hydroperoxy radical rOH 0.971   0.971 0.001 1 3
H2O Water rOH 0.958 ±0.000 0.959 0.001 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.918 0.001 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.022 0.002 1 2
DO Hydroxyl-d rDO 0.970   0.972 0.002 1 2
OH Hydroxyl radical rOH 0.970   0.972 0.002 1 2
D2 Deuterium diatomic rDD 0.742   0.744 0.003 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.722 0.003 1 2
H2 Hydrogen diatomic rHH 0.741   0.744 0.003 1 2
HD Deuterium hydride rDH 0.741   0.744 0.003 1 2
NH Imidogen rNH 1.036   1.040 0.004 1 2
NF nitrogen fluoride rNF 1.317   1.321 0.004 1 2
SiH3Cl chlorosilane rSiH 1.475   1.480 0.005 1 3
C3H6 Cyclopropane rCH 1.083   1.088 0.005 1 4
SiH3F monofluorosilane rSiH 1.476   1.481 0.005 1 3
C2H2 Acetylene rCH 1.063   1.068 0.005 1 3
C2H5I Ethyl iodide rHC 1.093   1.099 0.006 2 6
SiH4 Silane rSiH 1.480 ±0.000 1.486 0.006 1 2
CH4 Methane rCH 1.087 ±0.001 1.093 0.006 1 2
CF Fluoromethylidyne rCF 1.276   1.283 0.007 1 2
BeCl beryllium monochloride rBeCl 1.797   1.804 0.007 1 2
P2H4 Diphosphine rPH 1.417   1.424 0.007 1 3
LiF lithium fluoride rLiF 1.564 ±0.000 1.572 0.008 1 2
P2H4 Diphosphine rPH 1.414   1.422 0.008 1 4
BH3 boron trihydride rBH 1.190   1.198 0.008 1 2
CH Methylidyne rCH 1.120   1.128 0.008 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.275 0.008 1 2
BO boron monoxide rB=O 1.205   1.215 0.010 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.103 0.010 1 3
C2H3 vinyl rCH 1.085   1.096 0.011 2 4
BF3 Borane, trifluoro- rBF 1.307   1.318 0.011 1 2
MgOH magnesium hydroxide rOH 0.940   0.951 0.011 1 3
AlH aluminum monohydride rAlH 1.648   1.660 0.012 1 2
AlS Aluminum sulfide rAlS 2.029   2.042 0.013 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.339 0.013 1 2
BH Boron monohydride rBH 1.232   1.245 0.013 1 2
PH phosphorus monohydride rPH 1.422   1.436 0.014 1 2
C3H6 Cyclopropane rCC 1.501   1.515 0.014 1 2
SiH Silylidyne rSiH 1.520   1.534 0.014 1 2
BS boron sulfide rBS 1.609   1.624 0.015 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.065 0.015 1 2
BeH beryllium monohydride rBeH 1.343   1.357 0.015 1 2
H2CS Thioformaldehyde rC=S 1.611   1.626 0.015 1 2
HS Mercapto radical rSH 1.341   1.356 0.015 1 2
DS Mercapto-d rSD 1.341   1.356 0.016 1 2
O2 Oxygen diatomic rO=O 1.208   1.223 0.016 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.290 0.016 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.290 0.016 1 2
C2H2 Acetylene rC#C 1.203   1.219 0.016 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.613 0.018 1 2
BeF Beryllium monofluoride rBeF 1.361   1.380 0.019 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.147 0.019 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.081 0.020 1 2
C2H Ethynyl radical rCH 1.047   1.068 0.021 1 3
N2 Nitrogen diatomic rN#N 1.098   1.119 0.021 1 2
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.182 0.021 2 3
NaF sodium fluoride rNaF 1.926 ±0.000 1.948 0.023 1 2
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.089 0.023 1 4
CCl carbon monochloride rCCl 1.649   1.673 0.023 1 2
SiH3F monofluorosilane rSiF 1.595   1.618 0.023 1 2
C3H5 Allyl radical rCH 1.069   1.093 0.024 1 2
ICN Cyanogen iodide rCI 1.992 ±0.000 2.016 0.024 1 2
SiF silicon monofluoride rSiF 1.604   1.630 0.025 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.386 0.025 1 2
MgCl magnesium monochloride rMgCl 2.199   2.225 0.026 1 2
BeS beryllium sulfide rBe=S 1.742   1.768 0.027 1 2
F2 Fluorine diatomic rFF 1.412   1.439 0.027 1 2
LiI Lithium Iodide rLiI 2.392 ±0.000 2.420 0.028 1 2
MgOH magnesium hydroxide rMgO 1.767   1.795 0.028 1 2
MgH magnesium monohydride rMgH 1.730   1.758 0.028 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.957 0.028 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.625 0.028 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.684 0.029 1 2
PF phosphorus monofluoride rFP 1.593   1.624 0.031 1 2
MgS magnesium sulfide rMgS 2.143   2.174 0.032 1 2
P2 Phosphorus diatomic rP#P 1.893   1.925 0.032 1 2
CS carbon monosulfide rC#S 1.535   1.568 0.033 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.920 0.033 1 2
MgF Magnesium monofluoride rMgF 1.750   1.784 0.034 1 2
HI+ Hydrogen iodide cation rHI 1.632 ±0.000 1.668 0.036 1 2
SO Sulfur monoxide rS=O 1.481   1.519 0.038 1 2
Li2 Lithium diatomic rLiLi 2.673   2.712 0.039 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.737 0.040 1 3
PCl phosphorus chloride rPCl 2.018   2.058 0.040 1 2
PN Phosphorus mononitride rP#N 1.491   1.531 0.040 1 2
SF Monosulfur monofluoride rSF 1.599   1.640 0.040 1 2
S2 Sulfur diatomic rS=S 1.889   1.930 0.040 1 2
C2 Carbon diatomic rC=C 1.243   1.285 0.042 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.557 0.048 1 2
SCl sulfur monochloride rSCl 1.975   2.031 0.056 1 2
IBr Iodine monobromide rBrI 2.469 ±0.000 2.527 0.058 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.689 0.060 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.049 0.061 1 2
ICl Iodine monochloride rClI 2.321 ±0.000 2.388 0.067 1 2
IF Iodine monofluoride rFI 1.910   1.980 0.070 1 2
I2 Iodine diatomic rII 2.665   2.739 0.074 1 2
BeO beryllium oxide rBe=O 1.331   1.418 0.087 1 2
FO Oxygen monofluoride rFO 1.354   1.495 0.141 1 2
120 molecules.