National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
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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XIII.F.2. (III.B.7.b.) (IV.C.7.) (XVIII.B.2.)

Bad vibrational frequency predictions

Calculated frequencies that differ from experiment by more than 400 cm-1 or have a ratio with experiment outside of 0.7 to 1.2 are listed

Calculated vibrational frequencies ("theory" in table) are calculated at PBEPBE/STO-3G
Calculated values were scaled by 0.9136.

Species Name mode Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 A" 145 89 -56 1.632
C3H4O2 β–Propiolactone 21 A" 113 170 57 0.663
CH3COOH Acetic acid 11 A' 657 450 -207 1.461
CH3COOH Acetic acid 18 A" 93 34 -59 2.738
CH3OH Methyl alcohol 12 A" 200 378 178 0.529
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 232 -76 1.327
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 498 -197 1.395
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 246 -87 1.353
C2H6O2S Dimethyl sulfone 6 A1 1013 771 -242 1.314
C2H6O2S Dimethyl sulfone 7 A1 703 489 -214 1.439
C2H6O2S Dimethyl sulfone 8 A1 496 261 -235 1.897
C2H6O2S Dimethyl sulfone 9 A1 294 187 -107 1.573
C2H6O2S Dimethyl sulfone 13 A2 326 178 -148 1.834
C2H6O2S Dimethyl sulfone 19 B1 396 243 -153 1.628
C2H6O2S Dimethyl sulfone 20 B1 262 78 -184 3.373
C2H6O2S Dimethyl sulfone 26 B2 771 471 -300 1.636
C2H6O2S Dimethyl sulfone 27 B2 465 243 -222 1.911
CHONH2 formamide 12 A" 289 -323 -611 -0.895
HNCO Isocyanic acid 5 A' 577 438 -139 1.318
HNCO Isocyanic acid 6 A" 656 465 -192 1.412
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 193 -83 1.434
CH3COCl Acetyl Chloride 15 A" 166 107 -59 1.558
CBr2F2 Methane, dibromodifluoro- 3 A1 140 295 155 0.475
CF2Cl2 difluorodichloromethane 4 A1 262 194 -68 1.350
CF3Cl Methane, chlorotrifluoro- 3 A1 476 360 -116 1.323
CF3Cl Methane, chlorotrifluoro- 6 E 350 252 -98 1.386
CF4 Carbon tetrafluoride 2 E 435 312 -123 1.396
CF4 Carbon tetrafluoride 4 T2 631 471 -160 1.340
C3F8 perfluoropropane 7 A1 383 279 -104 1.373
C3F8 perfluoropropane 8 A1 318 218 -100 1.458
C3F8 perfluoropropane 9 A1 151 88 -63 1.716
C3F8 perfluoropropane 12 A2 347 254 -93 1.364
C3F8 perfluoropropane 13 A2 276 141 -135 1.959
C3F8 perfluoropropane 18 B1 461 343 -118 1.343
C3F8 perfluoropropane 19 B1 219 128 -91 1.709
C3F8 perfluoropropane 25 B2 537 407 -130 1.319
C3F8 perfluoropropane 26 B2 337 235 -102 1.436
C3F8 perfluoropropane 27 B2 276 175 -101 1.580
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 481 -151 1.315
C6H5NO2 Nitrobenzene 13 A1 399 302 -97 1.320
C6H5NO2 Nitrobenzene 36 B2 265 150 -115 1.771
C6H5CHO benzaldehyde 25 A' 224 168 -56 1.333
C6H4O2 parabenzoquinone 30 B3u 109 79 -30 1.380
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 84 -34 1.407
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 Au 123 93 -30 1.327
C3H6O 2-Propen-1-ol 24 A 188 80 -108 2.343
CH3OCHO methyl formate 18 A" 130 57 -73 2.289
C3H2N2 Malononitrile 6 A1 167 126 -41 1.328
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 133 -60 1.451
C2F4 Tetrafluoroethylene 7 B2g 508 281 -227 1.809
C2F4 Tetrafluoroethylene 9 B2u 218 155 -63 1.409
CH3CH2CHO Propanal 24 A" 135 80 -55 1.691
C4H8O2 1,4-Dioxane 19 Au 288 203 -85 1.417
CO2 Carbon dioxide 3 Πu 667 435 -232 1.532
C5H8 Cyclopentene 18 A' 254 45 -209 5.700
C4H8 cyclobutane 6 A1 199 92 -107 2.166
C3H4N2 1H-Pyrazole 21 A" 516 359 -157 1.438
C3H4N2 1H-Imidazole 21 A" 539 409 -130 1.319
C2H3N3 1H-1,2,4-Triazole 18 A" 640 395 -245 1.620
CH2N4 1H-Tetrazole 15 A" 578 403 -175 1.436
C2H4O3 trioxolane124 21 B 193 59 -134 3.256
C4H4N2 Pyridazine 13 A2 421 302 -119 1.392
C2H2N4 sym-tetrazine 5 Au 335 175 -160 1.915
C2H2N4 sym-tetrazine 13 B2u 883 670 -213 1.319
C2H2N4 sym-tetrazine 18 B3u 254 -38 -292 -6.734
CH2NN diazomethane 9 B2 420 317 -103 1.325
COFCl Carbonic chloride fluoride 6 A" 667 502 -165 1.329
CF2O Carbonic difluoride 3 A1 584 442 -142 1.323
CF2O Carbonic difluoride 4 B1 774 553 -221 1.401
CF2O Carbonic difluoride 6 B2 626 472 -154 1.326
CF3CN Acetonitrile, trifluoro- 4 A1 522 390 -132 1.338
CF3CN Acetonitrile, trifluoro- 8 E 196 127 -69 1.542
NH2CN cyanamide 5 A' 408 594 186 0.687
CH3CF3 Ethane, 1,1,1-trifluoro- 6 A2 225 121 -104 1.854
C4H6O2 2,3-Butanedione 9 Ag 614 450 -164 1.363
C4H6O2 2,3-Butanedione 16 Au 48 -33 -81 -1.449
C4H6O2 2,3-Butanedione 21 Bg 240 21 -219 11.622
C4H6O2 2,3-Butanedione 30 Bu 250 172 -78 1.451
CH2CO Ketene 6 B1 528 395 -133 1.337
C3O2 Carbon suboxide 7 Πu 61 114 53 0.537
HCNO fulminic acid 5 Π 224 -466 -690 -0.480
CH3COF Acetyl fluoride 15 A" 123 63 -60 1.953
C5H8 1,4-Pentadiene 16 A 137 266 129 0.514
C5H8 1,4-Pentadiene 17 A 102 68 -34 1.493
COBr2 Carbonic dibromide 4 B1 757 449 -308 1.688
COBr2 Carbonic dibromide 6 B2 512 329 -183 1.555
CH3NO3 Methyl nitrate 11 A' 578 417 -161 1.387
CH3NO3 Methyl nitrate 16 A" 758 482 -276 1.572
CH3ONO Methyl nitrite 15 A" 186 65 -121 2.880
CH3SSCH3 Disulfide, dimethyl 13 A 117 81 -36 1.441
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 A" 138 84 -54 1.648
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1632 -1338 1.820
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1437 -1492 2.038
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1082 -359 1.332
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1032 -354 1.343
C5H8O Methyl cyclopropyl ketone 10 A' 1352 930 -422 1.454
C5H8O Methyl cyclopropyl ketone 11 A' 1201 885 -316 1.357
C5H8O Methyl cyclopropyl ketone 12 A' 1170 686 -484 1.706
C5H8O Methyl cyclopropyl ketone 13 A' 1096 322 -774 3.403
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3103 2075 0.331
C5H8O Methyl cyclopropyl ketone 31 A" 865 1407 542 0.615
C5H8O Methyl cyclopropyl ketone 33 A" 601 979 378 0.614
C5H8O Methyl cyclopropyl ketone 34 A" 265 525 260 0.505
C5H8O Methyl cyclopropyl ketone 36 A" 61 30 -31 2.040
CaO Calcium monoxide 1 Σ 732 539 -193 1.358
GeO2 Germanium dioxide 2 Σu 1062 768 -294 1.383
GeO2 Germanium dioxide 3 Πu 196 124 -71 1.575
LiOH lithium hydroxide 3 Π 257 655 398 0.392
SiF2+ Silicon difluoride cation 2 A1 350 239 -111 1.463
GeH3CH3 methyl germane 6 A2 157 119 -38 1.322
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 324 -132 1.408
Si2H6 disilane 4 A1u 131 77 -54 1.707
CH3OCH2CN Methoxyacetonitrile 15 A' 243 152 -91 1.603
CH3OCH2CN Methoxyacetonitrile 24 A" 113 82 -31 1.381
FCO+ Carbonyl fluoride cation 3 Π 650 383 -267 1.698
C2H5 Ethyl radical 9 A' 528 378 -150 1.395
CH3OO methylperoxy radical 12 A" 170 98 -72 1.740
CF3+ Trifluoromethyl cation 2 A2" 809 539 -270 1.500
C4H9N Cyclobutylamine 21 A' 174 100 -74 1.738
SF6 Sulfur Hexafluoride 1 A1g 774 545 -228 1.419
SF6 Sulfur Hexafluoride 4 T1u 616 330 -286 1.868
SF6 Sulfur Hexafluoride 5 T2g 525 276 -249 1.901
SF6 Sulfur Hexafluoride 6 T2u 347 193 -154 1.796
CH2OH Hydroxymethyl radical 8 A 482 689 207 0.700
CH2OH Hydroxymethyl radical 9 A 234 511 277 0.458
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 843 -293 1.347
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 152 -112 1.740
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 93 -265 3.836
SO2F2 Sulfuryl fluoride 1 A1 1269 851 -418 1.490
SO2F2 Sulfuryl fluoride 2 A1 848 577 -271 1.471
SO2F2 Sulfuryl fluoride 3 A1 544 242 -302 2.248
SO2F2 Sulfuryl fluoride 4 A1 385 168 -217 2.291
SO2F2 Sulfuryl fluoride 5 A2 388 177 -211 2.196
SO2F2 Sulfuryl fluoride 6 B1 885 621 -264 1.426
SO2F2 Sulfuryl fluoride 7 B1 539 237 -302 2.276
SO2F2 Sulfuryl fluoride 8 B2 1502 979 -523 1.533
SO2F2 Sulfuryl fluoride 9 B2 553 261 -292 2.117
OH- hydroxide anion 1 Σ 3738 2420 -1318 1.545
CH2CHO Vinyloxy radical 12 A" 404 -399 -803 -1.014
SeO2 Selenium dioxide 2 A1 373 276 -96 1.348
SeO2 Selenium dioxide 3 B2 966 716 -249 1.348
SO2 Sulfur dioxide 1 A1 1151 873 -279 1.319
SO2 Sulfur dioxide 2 A1 518 355 -162 1.457
SO2 Sulfur dioxide 3 B2 1362 906 -456 1.504
SO3 Sulfur trioxide 1 A1' 1065 707 -358 1.507
SO3 Sulfur trioxide 2 A2" 498 156 -342 3.197
SO3 Sulfur trioxide 3 E' 1391 896 -495 1.553
SO3 Sulfur trioxide 4 E' 530 250 -280 2.117
C2Cl2 dichloroacetylene 4 Πg 333 248 -85 1.340
C2Cl2+ dichloroacetylene cation 5 Πu 233 151 -82 1.548
HClO4 perchloric acid 2 A' 1307 774 -533 1.688
HClO4 perchloric acid 3 A' 1180 632 -548 1.866
HClO4 perchloric acid 4 A' 1038 559 -479 1.858
HClO4 perchloric acid 5 A' 711 354 -357 2.010
HClO4 perchloric acid 6 A' 569 180 -389 3.168
HClO4 perchloric acid 7 A' 548 161 -387 3.406
HClO4 perchloric acid 8 A' 405 121 -284 3.335
HClO4 perchloric acid 9 A" 1242 627 -615 1.982
HClO4 perchloric acid 10 A" 576 168 -408 3.421
HClO4 perchloric acid 11 A" 408 126 -282 3.248
HClO4 perchloric acid 12 A" 191 -34 -225 -5.604
ClFO3 Perchloryl fluoride 1 A1 1061 560 -501 1.896
ClFO3 Perchloryl fluoride 2 A1 715 399 -316 1.792
ClFO3 Perchloryl fluoride 3 A1 549 160 -389 3.438
ClFO3 Perchloryl fluoride 4 E 1315 643 -672 2.046
ClFO3 Perchloryl fluoride 5 E 589 174 -415 3.380
ClFO3 Perchloryl fluoride 6 E 405 113 -292 3.572
SiO2 silicon dioxide 3 Πu 273 118 -154 2.308
BF3+ boron trifluoride cation 3 E' 1662 955 -707 1.740
BF3+ boron trifluoride cation 4 E' 411 249 -162 1.652
NaH sodium hydride 1 Σ 1172 1794 622 0.653
PF5 Phosphorus pentafluoride 1 A1' 816 596 -220 1.370
PF5 Phosphorus pentafluoride 4 A2" 575 362 -213 1.586
PF5 Phosphorus pentafluoride 6 E' 533 326 -207 1.633
PF5 Phosphorus pentafluoride 7 E' 174 57 -117 3.071
PF5 Phosphorus pentafluoride 8 E" 520 319 -201 1.632
NH3+ ammonia cation 2 A2" 903 635 -269 1.423
H2SO4 Sulfuric acid 3 A 1136 838 -298 1.355
H2SO4 Sulfuric acid 4 A 831 537 -294 1.548
H2SO4 Sulfuric acid 5 A 548 265 -283 2.068
H2SO4 Sulfuric acid 6 A 422 227 -195 1.858
H2SO4 Sulfuric acid 7 A 379 152 -227 2.491
H2SO4 Sulfuric acid 8 A 224 129 -95 1.743
H2SO4 Sulfuric acid 12 B 882 581 -301 1.519
H2SO4 Sulfuric acid 13 B 558 256 -302 2.183
H2SO4 Sulfuric acid 14 B 506 244 -262 2.073
H2SO4 Sulfuric acid 15 B 288 207 -80 1.387
NaF sodium fluoride 1 Σ 536 770 234 0.696
MgH2 magnesium dihydride 2 Σu 1572 2098 526 0.749
HNO3 Nitric acid 6 A' 647 460 -187 1.408
HNO3 Nitric acid 7 A' 579 364 -215 1.591
HNO3 Nitric acid 8 A" 762 491 -271 1.551
SOCl2 thionyl chloride 3 A' 344 258 -86 1.332
SOCl2 thionyl chloride 4 A' 194 115 -79 1.688
H2O2 Hydrogen peroxide 4 A 371 192 -179 1.937
HN3 hydrogen azide 5 A' 534 378 -156 1.413
HN3 hydrogen azide 6 A" 607 424 -183 1.431
F2SO Thionyl Fluoride 1 A' 1335 974 -361 1.371
F2SO Thionyl Fluoride 3 A' 530 332 -199 1.600
F2SO Thionyl Fluoride 4 A' 378 215 -163 1.756
F2SO Thionyl Fluoride 6 A" 393 256 -136 1.531
FOOF Perfluoroperoxide 5 B 614 1034 420 0.594
GaF3 Gallium trifluoride 2 A2" 202 81 -121 2.505
GaF3 Gallium trifluoride 3 E' 745 338 -407 2.204
GaF3 Gallium trifluoride 4 E' 192 -283 -475 -0.679
NF3 Nitrogen trifluoride 4 E 492 369 -123 1.335
PF3 Phosphorus trifluoride 2 A1 487 359 -128 1.357
SiF4 Silicon tetrafluoride 2 E 268 184 -84 1.460
SiF4 Silicon tetrafluoride 4 T2 389 266 -123 1.461
SeF6 Selenium hexafluoride 1 A1g 707 503 -204 1.406
SeF6 Selenium hexafluoride 2 Eg 659 501 -158 1.316
SeF6 Selenium hexafluoride 4 T1u 437 253 -184 1.725
SeF6 Selenium hexafluoride 5 T2g 405 231 -174 1.755
SeF6 Selenium hexafluoride 6 T2u 264 161 -103 1.636
AlF3 Aluminum trifluoride 2 A2" 297 191 -106 1.556
AlF3 Aluminum trifluoride 4 E' 263 196 -67 1.343
AsF5 Arsenic pentafluoride 1 A1' 734 556 -178 1.321
AsF5 Arsenic pentafluoride 4 A2" 400 287 -113 1.393
AsF5 Arsenic pentafluoride 5 E' 811 605 -206 1.340
AsF5 Arsenic pentafluoride 6 E' 372 247 -125 1.503
AsF5 Arsenic pentafluoride 7 E' 123 18 -105 6.760
AsF5 Arsenic pentafluoride 8 E" 386 270 -116 1.428
BeF2 Beryllium fluoride 3 Πu 343 259 -84 1.325
HSO3F Fluorosulfonic acid 2 A 1486 1094 -392 1.359
HSO3F Fluorosulfonic acid 4 A 1150 843 -307 1.364
HSO3F Fluorosulfonic acid 5 A 896 607 -289 1.477
HSO3F Fluorosulfonic acid 6 A 823 549 -274 1.498
HSO3F Fluorosulfonic acid 7 A 562 252 -310 2.229
HSO3F Fluorosulfonic acid 8 A 551 248 -303 2.226
HSO3F Fluorosulfonic acid 9 A 518 240 -278 2.157
HSO3F Fluorosulfonic acid 10 A 409 227 -182 1.803
HSO3F Fluorosulfonic acid 11 A 390 159 -231 2.460
HSO3F Fluorosulfonic acid 12 A 266 152 -114 1.753
FNO3 Fluorine nitrate 7 A' 303 188 -115 1.609
FNO3 Fluorine nitrate 8 A" 709 431 -278 1.645
ClF3 Chlorine trifluoride 1 A1 752 521 -231 1.444
ClF3 Chlorine trifluoride 3 A1 328 192 -136 1.707
ClF3 Chlorine trifluoride 4 B1 328 196 -132 1.674
ClF3 Chlorine trifluoride 6 B2 442 251 -191 1.761
SO2Cl2 Sulfuryl chloride 1 A1 1205 858 -347 1.404
SO2Cl2 Sulfuryl chloride 2 A1 577 372 -205 1.551
SO2Cl2 Sulfuryl chloride 3 A1 408 228 -180 1.786
SO2Cl2 Sulfuryl chloride 4 A1 218 97 -121 2.250
SO2Cl2 Sulfuryl chloride 5 A2 282 153 -129 1.842
SO2Cl2 Sulfuryl chloride 6 B1 586 387 -199 1.515
SO2Cl2 Sulfuryl chloride 7 B1 388 205 -183 1.897
SO2Cl2 Sulfuryl chloride 8 B2 1434 951 -483 1.507
SO2Cl2 Sulfuryl chloride 9 B2 362 198 -164 1.824
NH2OH hydroxylamine 9 A" 386 169 -217 2.282
ZnCN Zinc monocyanide 2 Σ 418 670 252 0.624
ZnCN Zinc monocyanide 3 Π 212 517 305 0.410
N2O Nitrous oxide 3 Π 596 389 -207 1.533
Cl3PO Phosphoryl chloride 3 A1 266 182 -84 1.462
Cl3PO Phosphoryl chloride 5 E 333 220 -113 1.512
Cl3PO Phosphoryl chloride 6 E 187 125 -62 1.499
PCl5 Phosphorus pentachloride 6 E' 273 207 -66 1.321
PCl5 Phosphorus pentachloride 7 E' 100 55 -45 1.812
PCl5 Phosphorus pentachloride 8 E" 261 197 -64 1.324
OClO Chlorine dioxide 1 A1 946 643 -303 1.471
OClO Chlorine dioxide 2 A1 448 221 -226 2.022
OClO Chlorine dioxide 3 B2 1110 496 -614 2.238
NO+ nitric oxide cation 1 Σ 2377 1711 -666 1.389
N2O4 Dinitrogen tetroxide 3 Ag 265 200 -65 1.323
N2O4 Dinitrogen tetroxide 4 Au 82 59 -23 1.392
N2O4 Dinitrogen tetroxide 6 B1u 755 546 -209 1.383
N2O4 Dinitrogen tetroxide 7 B2g 657 400 -257 1.643
N2O4 Dinitrogen tetroxide 9 B2u 265 55 -210 4.825
N2O4 Dinitrogen tetroxide 11 B3g 480 321 -159 1.494
N2O4 Dinitrogen tetroxide 12 B3u 425 241 -184 1.765
N2O3 Dinitrogen trioxide 7 A' 205 143 -62 1.433
N2O3 Dinitrogen trioxide 9 A" 63 124 61 0.506
NaK Sodium Potassium 1 Σ 124 246 122 0.505
Li2O dilithium oxide 3 Πu 112 165 53 0.677
C3 carbon trimer 3 Πu 63 25 -38 2.488
CaOH Calcium monohydroxide 2 Σ 353 579 226 0.610
CaOH Calcium monohydroxide 3 Π 609 -437 -1046 -1.393
NaLi lithium sodium 1 Σ 257 374 117 0.686
ClNO2 Nitryl chloride 4 B1 652 451 -200 1.443
ClNO2 Nitryl chloride 6 B2 408 304 -104 1.341
P2H4 H2PPH2 7 A 169 105 -64 1.612
F3PO Phosphoryl fluoride 1 A1 1417 1077 -340 1.315
F3PO Phosphoryl fluoride 2 A1 873 627 -246 1.393
F3PO Phosphoryl fluoride 3 A1 472 290 -182 1.627
F3PO Phosphoryl fluoride 4 E 991 746 -245 1.328
F3PO Phosphoryl fluoride 5 E 482 254 -228 1.901
F3PO Phosphoryl fluoride 6 E 336 186 -150 1.803
CuH Copper monohydride 1 Σ 1941 1120 -821 1.733
GaH3 Gallium trihydride 3 E' 1933 2878 945 0.672
GeH3 Germyl radical 2 A1 663 399 -264 1.660
GeH3 Germyl radical 4 E 857 614 -243 1.397
KrF2 Krypton difluoride 1 Σg 449 321 -128 1.398
KrF2 Krypton difluoride 3 Πu 235 134 -101 1.756
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1145 -378 1.330
N2F2 Dinitrogen difluoride, (E)- 4 Au 364 273 -91 1.333
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 301 -122 1.404
SF5Cl sulfur chloropentafluoride 3 A1 602 366 -236 1.643
SF5Cl sulfur chloropentafluoride 4 A1 402 262 -140 1.537
SF5Cl sulfur chloropentafluoride 5 B1 625 282 -343 2.212
SF5Cl sulfur chloropentafluoride 7 B2 505 191 -314 2.647
SF5Cl sulfur chloropentafluoride 9 E 579 322 -257 1.800
SF5Cl sulfur chloropentafluoride 10 E 441 246 -195 1.796
SF5Cl sulfur chloropentafluoride 11 E 397 149 -248 2.664
AlF2Cl Aluminum chloride difluoride 4 B1 260 190 -70 1.367
GaF Gallium monofluoride 1 Σ 622 1014 392 0.613
ZnH Zinc monohydride 1 Σ 1608 2131 524 0.754
ClONO2 Chlorine nitrate 6 A' 434 329 -105 1.320
ClONO2 Chlorine nitrate 7 A' 273 169 -105 1.622
ClONO2 Chlorine nitrate 8 A" 711 455 -256 1.562
SiF3 Silicon trifluoride radical 2 A1 406 308 -98 1.316
ClOO chloroperoxy radical 3 A' 201 321 120 0.627
AlH4- Aluminum tetrahydride anion 3 T2 1628 2053 425 0.793
OBrO OBrO 2 A1 312 199 -114 1.572
OBrO OBrO 3 B2 849 527 -321 1.610
NCO isocyanato radical 3 Π 535 404 -131 1.324
H2OH2O water dimer 6 A' 311 608 297 0.511
H2OH2O water dimer 7 A' 143 382 239 0.374
H2OH2O water dimer 8 A' 103 319 216 0.322
H2OH2O water dimer 10 A" 523 890 367 0.588
H2OH2O water dimer 11 A" 108 363 255 0.298
Na2 Sodium diatomic 1 Σg 159 429 270 0.371
F3- trifluoride anion 2 Σu 550 816 266 0.674
H2POH Phosphinous acid 9 A" 375 149 -226 2.518
H3+ hydrogen trimer cation 2 E' 2521 1805 -716 1.397
Mg2 Magnesium diatomic 1 Σg 51 298 247 0.171
BrONO2 Bromine nitrate 8 A" 728 453 -275 1.608
ClONO chlorine nitrite 5 A' 270 161 -109 1.681
CH3BO Borane, methyloxo- 7 E 897 1482 585 0.605
HSO3 HOSO2 3 A 1296 757 -540 1.713
HSO3 HOSO2 4 A 1097 563 -534 1.947
HSO3 HOSO2 5 A 759 551 -208 1.378
HSO3 HOSO2 6 A 538 328 -210 1.641
ONONO Nitrosyl nitrite 6 B1 140 105 -35 1.334
ONONO Nitrosyl nitrite 9 B2 380 550 170 0.691