National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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II.B.2.a.

Experimental Diatomic Data

Species name ωe ωexe ωeye Be De αe reference
H2 Hydrogen diatomic 4401.213 121.336 0.8129 60.853 3.0622 2007Iri:389
H2+ Hydrogen cation 2321.7 66.2 0.6 30.21 1.685 2007Iri:389
D2 Deuterium diatomic 3115.5 61.82 0.562 30.4436 1.0786 2007Iri:389
HD Deuterium hydride 3813.15 91.65 0.723 45.655 1.986 2007Iri:389
He2+ helium dimer cation 1698.5 35.3 7.211 0.224 2007Iri:389
LiH Lithium Hydride 1405.498 23.1679 0.170928 7.513731 0.2163911 2007Iri:389
Li2 Lithium diatomic 351.4066 2.58324 -0.005832 0.6725297 0.0070461 2007Iri:389
BeH beryllium monohydride 2061.235 37.32666 0.084 10.31992 0.3084176 2007Iri:389
BeH2 beryllium dihydride 4.75366 0.0001021
BH Boron monohydride 2366.729 49.33983 0.36227 12.02575 0.421565 2007Iri:389
BH+ boron monohydride cation 12.374 0.00125
B2 Boron diatomic 1059.68 15.66 1.489 1.2211 0.02102 2007Iri:389
CH Methylidyne 2860.751 64.4387 0.3634 14.45988 0.53654 2007Iri:389
C2- carbon diatomic anion 1781.189 11.6717 0.009981 1.74666 0.01651 2007Iri:389
C2 Carbon diatomic 1855.066 13.6007 -0.116 1.820053 0.0179143 2007Iri:389
NH Imidogen 3282.721 79.0415 0.3668 16.66792 0.650379 2007Iri:389
BN boron nitride 1514.6 12.3 1.666 0.025 2007Iri:389
CN Cyano radical 2068.648 13.0971 -0.0124 1.899783 0.017372 2007Iri:389
CN+ Cyano cation 2033.05 16.14 1.8964 0.0188 2007Iri:389
N2 Nitrogen diatomic 2358.57 14.324 -0.00226 1.998241 0.017318 2007Iri:389
N2+ diatomic nitrogen cation 2207.011 16.0616 -0.04289 1.93176 0.01881 2007Iri:389
NH3NH3 Ammonia Dimer 567.9 1.97 0.18476 7.8E-08 0.00082 webbook
OH Hydroxyl radical 3737.761 84.8813 0.5409 18.9108 0.7242 2007Iri:389
OH+ hydoxyl cation 3113.37 78.52 16.7943 0.7494 2007Iri:389
DO Hydroxyl-d 2720.24 44.055 10.0209 0.2757 2007Iri:389
LiO lithium oxide 814.62 7.78 1.212829 1.789898E-02 2007Iri:389
BeO beryllium oxide 1457.09 11.311 0.0143 1.5847 0.01784 2007Iri:389
BO boron monoxide 1885.286 11.694 -0.00952 1.78111 0.016516 2007Iri:389
CO Carbon monoxide 2169.756 13.28803 0.0104109 1.931602 1.750513E-02 2007Iri:389
CO+ carbon monoxide cation 2214.127 15.094 -0.0117 1.976941 0.018943 2007Iri:389
NO Nitric oxide 1904.135 14.08836 0.0100467 1.704888 1.754158E-02 2007Iri:389
NO+ nitric oxide cation 2376.721 16.2553 -0.01562 1.997195 0.0187904 2007Iri:389
O2- oxygen diatomic anion 1090 8.1
O2 Oxygen diatomic 1580.161 11.95127 0.0458489 1.44562 0.0159305 2007Iri:389
O2+ diatomic oxygen cation 1905.892 16.489 0.02057 1.689824 0.019363 2007Iri:389
HF Hydrogen fluoride 4138.385 89.94319 0.924488 20.95371 0.7933704 2007Iri:389
LiF lithium fluoride 910.5727 8.207956 0.569166 1.345257 2.028749E-02 2007Iri:389
BF Boron monofluoride 1402.159 11.82106 0.051595 1.516744 1.904848E-02 2007Iri:389
CF Fluoromethylidyne 1307.93 11.08 0.093 1.41626 0.01844 2007Iri:389
NF nitrogen fluoride 1141.37 8.99 1.205679 0.014889 2007Iri:389
FO Oxygen monofluoride 1053.014 9.919395 -6.095684E-02 1.058708 1.329513E-02 2007Iri:389
F2 Fluorine diatomic 916.929 11.3221 -0.10572 0.889294 0.0125952 2007Iri:389
F2+ flourine diatomic cation 1073.3 9.13 1.015 0.01
Ne2+ Neon dimer cation 587.8 7.71 0.5849 2002Car/Gam:3662
NaH sodium hydride 1171.968 19.703 0.175 4.90327 0.137 2007Iri:389
NaLi lithium sodium 256.5412 1.622712 -4.946511E-03 0.375862 3.146547E-03 2007Iri:389
NaF sodium fluoride 535.658 3.57523 0.018453 0.4369015 4.559178E-03 2007Iri:389
Na2 Sodium diatomic 159.0855 0.7086557 -4.632416E-03 0.1547354 8.63753E-04 2007Iri:389
Na2+ sodium dimer cation 120.68 0.418 0.11295 0.00055 1989Bor/Lab:21
MgH magnesium monohydride 1492.776 29.84682 -0.30481 5.825523 0.1772981 2007Iri:389
MgH+ magnesium monohydride cation 1699.1 31.935 -0.1882 6.387 0.18194 2007Iri:389
MgO magnesium oxide 785.2183 5.1327 0.01649 0.5748414 0.0053223 2007Iri:389
Mg2 Magnesium diatomic 51.121 1.645 0.01624 0.09287 0.003776 2007Iri:389
AlH aluminum monohydride 1682.375 29.05098 0.247615 6.393784 0.1870527 2007Iri:389
AlC Aluminum carbide 654.836 4.2933 0.531006 1.408E-06 0.005147 1993Bra:2790
AlO Aluminum monoxide 979.4852 7.0121 -0.00206 0.6413856 0.0057796 2007Iri:389
AlF Aluminum monofluoride 802.3245 4.849915 0.0195738 0.5524802 4.984261E-03 2007Iri:389
Al2 Aluminum diatomic 285.8 0.9 0.17127 0.0008 2007Iri:389
SiH Silylidyne 2042.523 36.0552 0.1254 7.503898 0.21814 2007Iri:389
SiH+ silicon monohydride cation 2157.17 34.24 7.6603 0.2096 2007Iri:389
SiC silicon monocarbide 964.6 5.6 1991Ebb/Dra:2292
SiN Silicon nitride 1151.284 6.455 -0.0069 0.730927 0.005685 2007Iri:389
SiO Silicon monoxide 1241.544 5.97437 6.090213E-03 0.726752 5.03784E-03 2007Iri:389
SiF silicon monofluoride 857.3251 4.83419 0.019807 0.5812573 5.03859E-03 2007Iri:389
Si2 Silicon diatomic 510.98 2.02 0.239 0.00135 2007Iri:389
PH phosphorus monohydride 2363.773 43.9074 0.1059 8.53904 0.253387 2007Iri:389
CP Carbon monophosphide 1239.799 6.833769 -0.0013769 0.7988678 5.96933E-03 2007Iri:389
PN Phosphorus mononitride 1336.948 6.8958 -0.00605 0.7864844 0.0055337 2007Iri:389
PO Phosphorus monoxide 1233.34 6.56 0.7332237 5.466162E-03 2007Iri:389
PF phosphorus monofluoride 846.75 4.489 0.019 0.5667427 0.00456 2007Iri:389
PF+ phosphorus monofluoride cation 1053.25 5.05 0.636 0.0048 2007Iri:389
SiP Silicon monophosphide 615.7 2.34 2002Jak/Nak:6513
P2 Phosphorus diatomic 780.77 2.835 -0.00462 0.30362 0.00149 2007Iri:389
P2+ phosphorus dimer cation 672.2 2.74 0.276 0.00151 2007Iri:389
HS Mercapto radical 2696.248 48.742 0.1124 9.600247 0.2799 2007Iri:389
LiS Lithium monosulfide 580 0.6340409 3.028729E-06 6.790568E-03 2001Bre/Ziu:249
BeS beryllium sulfide 997.94 6.137 0.79059 0.00664 2007Iri:389
BS boron sulfide 1179.91 6.25 -0.0083 0.79478 0.00578 2007Iri:389
CS carbon monosulfide 1285.155 6.502605 0.0038873 0.8200436 5.918345E-03 2007Iri:389
NS Mononitrogen monosulfide 1218.7 7.28 0.772379 6.284114E-03 2007Iri:389
SO Sulfur monoxide 1150.791 6.4096 0.01306 0.7208221 5.750797E-03 2007Iri:389
SF Monosulfur monofluoride 837.6418 4.46953 0.555173 0.004459 2007Iri:389
NaS Sodium sulfide 0.2035 2012Kha/Hoc:145
MgS magnesium sulfide 528.74 2.704 0.26797 0.00176 2007Iri:389
AlS Aluminum sulfide 617.1169 3.331 -0.00924 0.2800368 1.78225E-03 2007Iri:389
SiS silicon monosulfide 749.6456 2.586232 1.048392E-03 0.3035279 1.47313E-03 2007Iri:389
S2 Sulfur diatomic 725.7102 2.8582 0.2953952 1.59754E-03 2007Iri:389
HCl Hydrogen chloride 2990.925 52.79996 0.21803 10.5933 0.3069985 2007Iri:389
HCl+ hydrogen chloride cation 2673.69 52.537 9.95661 0.32716 2007Iri:389
DCl Hydrochloric acid-d 2145.133 27.15926 7.993137E-02 5.448784 0.1132345 2007Iri:389
LiCl lithium chloride 642.9545 4.47253 0.020118 0.7065225 8.01019E-03 2007Iri:389
BCl boron monochloride 840.2947 5.4917 0.02995 0.6842822 6.81236E-03 2007Iri:389
CCl carbon monochloride 876.8975 5.44698 0.02607 0.697137 6.85277E-03 2007Iri:389
NCl nitrogen monochloride 827.9576 5.30015 -0.0048 0.6497674 6.41432E-03 2007Iri:389
ClO Monochlorine monoxide 853.6427 5.518278 -0.01256 0.623458 5.935713E-03 2007Iri:389
ClF Chlorine monofluoride 783.4534 4.9487 -0.0176 0.5164805 0.0043385 2007Iri:389
NaCl Sodium Chloride 364.6842 1.776085 0.0059369 0.218063 1.624788E-03 2007Iri:389
AlCl Aluminum monochloride 481.7747 2.101811 0.0066384 0.2439301 1.611082E-03 2007Iri:389
SiCl Clorosilylidyne 535.59 2.1757 0.00604 0.256103 0.0015817 2007Iri:389
PCl phosphorus chloride 551.384 2.22594 0.252874 2.124E-07 1.51188E-03 1985Kan/Yam:4945
Cl2 Chlorine diatomic 559.751 2.69427 -0.0033253 0.24415 0.001516 2007Iri:389
Cl2+ chlorine diatomic cation 645.61 3.015 0.007 0.2695 0.00164 2007Iri:389
Ar2 Argon dimer 25.74 0.05975 1.13E-06 0.00375
K2 Potassium dimer 92.021 0.2829 -0.002055 0.056743 8.63E-08 0.000165
Ca2 Calcium dimer 64.928 1.0651 0.00259 0.046113 9.52E-08 0.0007028 webbook
ScH Scandium monohydride 1546.973 5.425432 0.124802 1996Ram/Ber:2668
ScO Scandium monoxide 964.9 4.2 0.51343 5.85E-07 0.0033 webbook
ScF Scandium monofluoride 735.6 3.8 0.395 0.00266 webbook
TiH Titanium monohydride 5.36206 2.6092E-04 1996Lau/Lin:6418
TiO Titanium monoxide 1009.02 4.498 -0.0107 0.53541 6.03E-07 0.00301 webbook
VO Vanadium monoxide 1011.3 4.86 0.54825 0.0000006 0.00352
ZnS Zinc sulfide 459 2.09 0.0038372 1.279952E-07 1.085484E-03 2009Zac/Ziu:213
GaH Gallium monohydride 1604.52 28.77 0.36 6.137 0.000342 0.181 webbook
GaO Gallium monoxide 767.5 6.24 0.4271 3.7E-07 webbook
GaF Gallium monofluoride 622.2 3.2 0.3595161 0.0000005 0.0028642 webbook
GaCl Gallium monochloride 365.3 1.2 0.1499045 1.01E-07 0.0007936 webbook
GeH+ Germaniun monohyrdide cation 2015.2 33.1 1984Tsu/Yam:498
GeF Germanium monofluoride 665.67 3.15 0.36578 4.47 0.002675 webbook
GeF+ Germanium monofluoride cation 815.6 3.223 0.40212 0.002506 1990Aki/Tan:335
GeCl Germanium monochloride 405.79 1.569 0.1516787 7.538549E-04 2008Tan/Hon:369
AsN Arsenic mononitride 1068.54 5.41 0.04 0.54551 5.3E-07 0.003366 webbook
AsP Arsenic monophosphide 604.02 1.98 0.1925 7.8E-08 0.0008 webbook
AsCl Arsenic monochloride 443 2 webbook
GaAs Gallium arsenide 215 3
NSe Nitrogen monoselenide 956.81 5.64 0.5182 6.5E-07 0.004 webbook
SeF Selenium monofluoride 688.8 1.84 1985Tho/Car:4544
BBr Boron monobromide 684.31 3.52 0.4894 0.000001 0.0035 webbook
NBr nitrogen monobromide 691.75 4.71 0.444 0.004 1992Ser/Win:247
BrF Bromine monofluoride 669.679 3.863 0.3558494 NISTDiatomic
BrCl Bromine monochloride 444.322 1.856 NISTDiatomic
CHFClBr fluorochlorobromomethane
IF Iodine monofluoride 610.24 3.123 -0.00347 0.27971 2.37E-07 0.001873 webbook
ICl Iodine monochloride 384.29 1.501 0.1141587 4.03E-08 0.0005354 webbook
IBr Iodine monobromide 268.64 0.814 0.0568325 1.02E-08 0.0001969 webbook