National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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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
HeH+ Helium hydride cation 2014Per/Hod:101101
He2+ helium diatomic 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
Li2+ lithium diatomic cation 262.2 1.7 10464 1984Ber/Gol:201-204
BeH beryllium monohydride 2061.235 37.32666 0.084 10.31992 0.3084176 2007Iri:389
BH Boron monohydride 2366.729 49.33983 0.36227 12.02575 0.421565 2007Iri:389
BH+ boron monohydride cation 12.6177 0.4928 1982RamSar:1331
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 anion 1363 8 1.427 webbook
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 webbook
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 webbook
NeH+ neon hydrogen cation 2903.751 113.3581 0.253 17.33805 0.0026855 1985Ram/Ber:451-457
Ne2+ Neon diatomic 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 diatomic 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
LiAl Lithium Aluminum 318.3 4.06 1994Bro/PIl:93-98
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 diatomic cation 672.2 2.74 0.276 0.00151 2007Iri:389
HS- mercapto anion 2645.634 52.155 9.562 0.0005012 0.29676 1998Civ/Wal:8369
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
PS phosphorus sulfide 0.2967318 1.929528E-07 1999Kle/Kli:137-145
S2 Sulfur diatomic 725.7102 2.8582 0.2953952 1.59754E-03 2007Iri:389
DCl Hydrochloric acid-d 2145.133 27.15926 7.993137E-02 5.448784 0.1132345 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
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
CCl+ carbon monochloride cation 1175 5 webbook
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 diatomic 29.75706 2.20388 -0.0209 0.05975 1.13E-06 0.00375 derived from 1976Col/Dou:1741
KF Potassium Fluoride 428 2.4
KCl Potassium Chloride 281 1.3 0.1286348 1.0874 0.0007899 webbook
K2 Potassium diatomic 92.021 0.2829 -0.002055 0.056743 8.63E-08 0.000165 webbook
CaC Calcium monocarbide 0.3448357 7.047442E-07 2002Hal/App:L67
CaS Calcium sulfide 462.273 1.7926 0.176683 0.0008393 2002Mel/Cox:8271
Ca2 Calcium diatomic 64.928 1.0651 0.00259 0.046113 9.52E-08 0.0007028 webbook
ScH Scandium monohydride 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 webbook
CrH Chromium hydride 1595 30.49238 5.950823 0.000347 2006Har/Bro:1143
CuF Copper monofluoride 622.65 3.95 0.3794029 5.63E-07 0.0032298 1979HUB/HER
ZnH+ Zinc, protonated 1916 39 -0.2 7.407 0.00048 0.238 webbook
ZnF Zinc monofluoride 620 2 2001Mor/Klo:313
ZnS Zinc sulfide 459 2.09 0.0038372 1.279952E-07 1.085484E-03 2009Zac/Ziu:213
ZnCl Zinc monochloride 390.5 1.5 webbook
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 germylidene 1833.77 37 6.725 0.000326 0.1916 webbook
GeH+ Germaniun monohyrdide cation 2015.2 33.1 1984Tsu/Yam:498
GeO Germanium monoxide 985.5 4.29 0.4856962 4.72E-07 0.0030756 webbook
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
GeS Germanium monosulfide 579.2035 1.687161 5.46407E-04 0.1897855 8.150555E-08 7.685932E-04 2001She/Kri:25
GeCl Germanium monochloride 405.79 1.569 0.1516787 7.538549E-04 2008Tan/Hon:369
GeCl+ Germanium monochloride cation 523.5 2.78 1981Tsu/Miz:318-321
AsN Arsenic mononitride 1068.54 5.41 0.04 0.54551 5.3E-07 0.003366 webbook
AsO Arsenic monoxide 967.08 4.85 -0.0015 0.48482 4.9E-07 0.003299 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 1990Lem/Bis:121
CSe Carbon monoselenide 1035.36 4.86 0.575 7.1E-07 0.00379 webbook
NSe Nitrogen monoselenide 956.81 5.64 0.5182 6.5E-07 0.004 webbook
SeO Selenium monoxide 914.69 4.52 0.4655 0.0000005 0.00323 webbook
SeF Selenium monofluoride 688.8 1.84 1985Tho/Car:4544
SiSe Silicon Monoselenide 580 1.78 0.1920117 8.42E-08 0.0007767 webbook
SeS- selenium monosulfide anion 468.9 1.66 webbook
SeO3 selenium trioxide 0.2466 3.9E-08 1978Bra/Edw:158
GeSe Germanium monoselenide 408.7 1.36 9.634051E-02 2.2071E-08 2.8904E-04 webbook
AsSe Arsenic monoselenide 281 0.5 webbook
HBr+ hydrogen bromide cation 2441.52 47.4 8.0721 0.000348 0.2363 webbook
BBr Boron monobromide 684.31 3.52 0.4894 0.000001 0.0035 webbook
CBr Carbon monobromide 727.9894 3.9518 0.00904 0.491221 8.31E-07 4.15328E-03 1997Mar/Sea:413
NBr nitrogen monobromide 691.75 4.71 0.444 0.004 1992Ser/Win:247
BrO Bromine monoxide 726 4.92 0.4296066 5.921963E-07 NISTDiatomic
BrF Bromine monofluoride 669.679 3.863 0.3558494 NISTDiatomic
AlBr Aluminum monobromide 378 1.28 0.1591971 1.1285E-07 8.6044E-04 webbook
SiBr Silicon monobromide 424.14 1.41 0.1671 1.2E-07 0.0008 1981Bos/LeB:787
SiBr+ Silicon monobromide cation 535.7 1.73 0.1858737 -8.951293E-05 7.9499E-04 1995Ish/Oka:317
PBr Phosphorus monobromide 458.35 1.6 0.16067 0.00069 1979Col:1051
BrCl Bromine monochloride 444.322 1.856 0.1524731 NISTDiatomic
CaBr Calcium monobromide 285.3 0.86 webbook
KBr Potassium Bromide 213 0.8 8.122109E-02 4.4619E-08 4.0481E-04 webbook
GaBr Gallium monobromide 266.661 0.658 8.279343E-02 3.192475E-08 3.278268E-04 NISTDiatomics
SeBr Selenium monobromide 317 0.7 1971Old/Rob:907-912
KrH+ Protonated Krypton 2489.497 48.32927 8.346252 -3.74504E-04 -0.2654275 2019Gru/Pir:17191731
SbH Antimony monohydride 1921.835 5.683094 2.06289E-04 2005Yu/Fu:257-265
SbN Antimony nitride 864.8 4.75 0.3988 5.7E-07 0.0026 1978Jen/Dau:30
SbF Antimony monofluoride 605 2.6 0.2792 2.3E-07 0.002 webbook
SbCl Antimony monochloride 374.7 0.6 webbook
TeH Telluryl radical 6.14735 0.16527 1989Fin/Set:19-28
TeO Tellurium monoxide 797.11 4 0.3554 2.7E-07 0.00237 webbook
Te2 Tellurium diatomic 247.07 0.5148 -0.00055 0.039681 0.000106 webbook
HI Hydrogen iodide 2309.014 39.6435 -0.02 6.426365 0.0002069 0.16886 webbook
HI+ Hydrogen iodide cation 2195.243 39.597 6.330697 0.0002086 0.175393 1995Cha/Ho:8725-8735
LiI Lithium Iodide 498.1 3.3 0.08 0.5130686 1.448E-06 -5.099861E-03 Webbook
IO Iodine monoxide 681.4 4.2 0.340202 3.002077E-07 NISTDiatomics
IF Iodine monofluoride 610.24 3.123 -0.00347 0.27971 2.37E-07 0.001873 webbook
NaI Sodium Iodide 258 1 0.1178056 9.734E-08 0.0006477 webbook
AlI Aluminum monoiodide 316.25 0.981 0.1176999 6.521178E-08 5.585864E-04 1972Wys/Gor:2130-2136
ICl Iodine monochloride 384.29 1.501 0.1141587 4.03E-08 0.0005354 webbook
KI Potassium Iodide 186.53 0.574 6.087473E-02 2.5934E-08 2.6776E-04 webbook
IBr Iodine monobromide 268.64 0.814 0.0568325 1.02E-08 0.0001969 webbook
I2 Iodine diatomic 214.502 0.6147 0.037372 4.25E-09 0.0001138 webbook
XeH+ Xenon, protonated 2270.18 41.32866 6.561929 -0.1867243 2019Gru/Pir:17191731