Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name | Bond type | Bond Length (Å) | ||
---|---|---|---|---|---|
Experimental | Calculated | Difference | |||
H2ONH3 | Water Ammonia Dimer | rNH | 2.983 | 1.792 | -1.191 |
C2H6O2S | Dimethyl sulfone | rSO | 1.431 | 1.656 | 0.225 |
C2H6O2S | Dimethyl sulfone | rCS | 1.777 | 1.895 | 0.118 |
CH3CHCl2 | Ethane, 1,1-dichloro- | rCCl | 1.766 | 1.866 | 0.100 |
CH3CHClCH2CH3 | Butane, 2-chloro- | rCCl | 1.781 | 1.907 | 0.126 |
C3H5Cl3 | Propane, 1,2,3-trichloro- | rCCl | 1.790 | 1.903 | 0.113 |
CH2ClCH2CH2CH3 | Butane, 1-chloro- | rCCl | 1.780 | 1.883 | 0.103 |
CH3CCl(CH3)CH3 | Propane, 2-chloro-2-methyl- | rCCl | 1.803 | 1.925 | 0.122 |
CH2CHCHClCH3 | 1-Butene, 3-chloro- | rCCl | 1.813 | 1.919 | 0.106 |
CH3SSCH3 | Disulfide, dimethyl | rSS | 2.038 | 2.235 | 0.197 |
CaO | Calcium monoxide | rOCa | 1.822 | 1.998 | 0.176 |
CCl2 | dichloromethylene | rCCl | 1.711 | 1.848 | 0.137 |
SF6 | Sulfur Hexafluoride | rSF | 1.561 | 1.754 | 0.194 |
CCl | carbon monochloride | rCCl | 1.649 | 1.799 | 0.150 |
SiH2Cl2 | dichlorosilane | rSiCl | 2.033 | 2.189 | 0.156 |
SeO2 | Selenium dioxide | rSeO | 1.607 | 1.708 | 0.101 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.615 | 0.183 |
SO3 | Sulfur trioxide | rSO | 1.418 | 1.621 | 0.204 |
AlCl3 | Aluminum trichloride | rAlCl | 2.060 | 2.176 | 0.116 |
KCl | Potassium Chloride | rKCl | 2.667 | 2.882 | 0.215 |
LiCl | lithium chloride | rLiCl | 2.021 | 2.159 | 0.138 |
C2Cl2 | dichloroacetylene | rCCl | 1.612 | 1.715 | 0.103 |
ClFO3 | Perchloryl fluoride | rFCl | 1.598 | 1.918 | 0.320 |
ClFO3 | Perchloryl fluoride | rClO | 1.400 | 1.689 | 0.289 |
NaCl | Sodium Chloride | rNaCl | 2.361 | 2.503 | 0.142 |
NaBr | Sodium Bromide | rNaBr | 2.502 | 2.638 | 0.136 |
PF5 | Phosphorus pentafluoride | rPF | 1.534 | 1.688 | 0.154 |
PF5 | Phosphorus pentafluoride | rFP | 1.577 | 1.702 | 0.125 |
H2SO4 | Sulfuric acid | rSO | 1.574 | 1.805 | 0.231 |
H2SO4 | Sulfuric acid | rSO | 1.422 | 1.614 | 0.192 |
KH | Potassium hydride | rKH | 2.243 | 2.355 | 0.112 |
SOCl2 | thionyl chloride | rSCl | 2.076 | 2.309 | 0.233 |
SOCl2 | thionyl chloride | rSO | 1.443 | 1.599 | 0.156 |
PCl3 | Phosphorus trichloride | rPCl | 2.043 | 2.235 | 0.192 |
Br2 | Bromine diatomic | rBrBr | 2.281 | 2.428 | 0.147 |
KBr | Potassium Bromide | rKBr | 2.821 | 3.053 | 0.232 |
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.185 | 0.197 |
PF3 | Phosphorus trifluoride | rFP | 1.561 | 1.724 | 0.163 |
SF4 | Sulfur tetrafluoride | rSF | 1.545 | 1.748 | 0.203 |
SF4 | Sulfur tetrafluoride | rSF | 1.646 | 1.814 | 0.168 |
SiF4 | Silicon tetrafluoride | rSiF | 1.554 | 1.655 | 0.101 |
BrF3 | Bromine trifluoride | rFBr | 1.721 | 1.870 | 0.149 |
BrF3 | Bromine trifluoride | rFBr | 1.810 | 1.930 | 0.120 |
LiF | lithium fluoride | rLiF | 1.564 | 1.699 | 0.135 |
BrF5 | bromine pentafluoride | rFBr | 1.689 | 1.885 | 0.196 |
BrF5 | bromine pentafluoride | rFBr | 1.774 | 1.908 | 0.134 |
IBr | Iodine monobromide | rBrI | 2.469 | 2.605 | 0.136 |
ClF | Chlorine monofluoride | rFCl | 1.628 | 1.767 | 0.138 |
HOCl | hypochlorous acid | rClO | 1.697 | 1.821 | 0.124 |
ICl | Iodine monochloride | rClI | 2.321 | 2.473 | 0.153 |
Cl2O | Dichlorine monoxide | rClO | 1.696 | 1.828 | 0.132 |
SO2Cl2 | Sulfuryl chloride | rSCl | 2.076 | 2.300 | 0.224 |
SO2Cl2 | Sulfuryl chloride | rSO | 1.443 | 1.613 | 0.170 |
ClSSCl | Disulfur dichloride | rSS | 1.931 | 2.142 | 0.211 |
ClSSCl | Disulfur dichloride | rSCl | 2.057 | 2.255 | 0.198 |
SiHCl3 | Trichlorosilane | rSiCl | 2.020 | 2.176 | 0.156 |
Cl3PO | Phosphoryl chloride | rPCl | 1.989 | 2.208 | 0.219 |
Cl3PO | Phosphoryl chloride | rPO | 1.455 | 1.580 | 0.125 |
SiCl4 | Silane, tetrachloro- | rSiCl | 2.019 | 2.170 | 0.151 |
PCl5 | Phosphorus pentachloride | rPCl | 2.020 | 2.231 | 0.211 |
PCl5 | Phosphorus pentachloride | rPCl | 2.124 | 2.317 | 0.193 |
OClO | Chlorine dioxide | rClO | 1.470 | 1.720 | 0.251 |
S8 | Octasulfur | rSS | 2.059 | 2.240 | 0.181 |
SCl2 | Sulfur dichloride | rSCl | 2.013 | 2.210 | 0.197 |
P2 | Phosphorus diatomic | rPP | 1.893 | 2.003 | 0.109 |
P4 | Phosphorus tetramer | rPP | 2.210 | 2.384 | 0.174 |
Se2 | Selenium diatomic | rSeSe | 2.166 | 2.281 | 0.115 |
AlS | Aluminum sulfide | rAlS | 2.029 | 2.140 | 0.111 |
NaLi | lithium sodium | rLiNa | 2.889 | 3.051 | 0.162 |
SiS | silicon monosulfide | rSiS | 1.929 | 2.051 | 0.121 |
S3 | Sulfur trimer | rSS | 1.917 | 2.105 | 0.188 |
P2H4 | Diphosphine | rPP | 2.219 | 2.366 | 0.147 |
H2S2 | Disulfane | rSS | 2.056 | 2.196 | 0.139 |
SiH3Cl | chlorosilane | rSiCl | 2.051 | 2.209 | 0.158 |
F3PO | Phosphoryl fluoride | rFP | 1.524 | 1.690 | 0.166 |
F3PO | Phosphoryl fluoride | rPO | 1.436 | 1.553 | 0.117 |
SiH3F | monofluorosilane | rSiF | 1.595 | 1.722 | 0.128 |
SiCl2 | Dichlorosilylene | rSiCl | 2.076 | 2.245 | 0.169 |
AlF | Aluminum monofluoride | rAlF | 1.654 | 1.763 | 0.109 |
SF2 | sulfur difluoride | rSF | 1.587 | 1.754 | 0.166 |
SO | Sulfur monoxide | rSO | 1.481 | 1.634 | 0.153 |
BrCl | Bromine monochloride | rClBr | 2.136 | 2.303 | 0.167 |
BrF | Bromine monofluoride | rFBr | 1.759 | 1.870 | 0.111 |
Li2 | Lithium diatomic | rLiLi | 2.673 | 2.952 | 0.279 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.595 | 0.135 |
PO | Phosphorus monoxide | rPO | 1.476 | 1.592 | 0.117 |
ClO | Monochlorine monoxide | rClO | 1.596 | 1.746 | 0.150 |
SCl | sulfur monochloride | rSCl | 1.975 | 2.173 | 0.198 |
SF | Monosulfur monofluoride | rSF | 1.599 | 1.753 | 0.153 |
BCl | boron monochloride | rBCl | 1.719 | 1.832 | 0.112 |
SSO | Disulfur monoxide | rSS | 1.884 | 2.088 | 0.204 |
SSO | Disulfur monoxide | rSO | 1.456 | 1.634 | 0.178 |
S2 | Sulfur diatomic | rSS | 1.889 | 2.064 | 0.175 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.382 | 0.303 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.835 | 0.134 |
ClS2 | Sulfur chloride | rSCl | 2.071 | 2.289 | 0.218 |
ClS2 | Sulfur chloride | rSS | 1.906 | 2.082 | 0.176 |