return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
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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
C2H4+ Ethylene cation 4 Au 84 -401 -485 -0.210
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
CF2CCl2 difluorodichloroethylene 6 A2 167 125 -42 1.339
CF2CCl2 difluorodichloroethylene 7 B1 1327 449 -878 2.953
CF2CCl2 difluorodichloroethylene 8 B1 989 233 -756 4.250
CF2CCl2 difluorodichloroethylene 11 B2 564 391 -173 1.443
CF2CCl2 difluorodichloroethylene 12 B2 323 136 -187 2.381
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" 539 410 -129 1.316
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
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 300 -909 4.026
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 349 -184 1.529
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
CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 8 Bg 529 350 -179 1.510
CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 12 Bu 175 132 -43 1.327
C6F6 hexafluorobenzene 8 B2g 243 151 -92 1.611
C6F6 hexafluorobenzene 20 E2u 175 106 -69 1.652
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
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
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 A 128 84 -44 1.524
C5H8O Methyl cyclopropyl ketone 21 A' 246 181 -65 1.357
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
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
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
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
NO2 Nitrogen dioxide 2 A1 750 557 -193 1.348
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
SF5 Sulfur pentafluoride 1 A1 892 665 -227 1.341
SF5 Sulfur pentafluoride 3 A1 554 298 -255 1.856
SF5 Sulfur pentafluoride 8 E 525 301 -224 1.742
SF5 Sulfur pentafluoride 9 E 387 186 -201 2.080
NaK Sodium Potassium 1 Σ 124 246 122 0.505
Li2O dilithium oxide 3 Πu 112 165 53 0.677
GaP Gallium monophosphide 1 Σ 284 543 259 0.523
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
C2H4O4 Formic acid dimer 2 Ag 2949 2032 -917 1.451
C2H4O4 Formic acid dimer 9 Ag 137 234 97 0.584
C2H4O4 Formic acid dimer 13 Au 1050 83 -967 12.624
C2H4O4 Formic acid dimer 24 Bu 268 560 292 0.479
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
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
ClOF3 Chlorine trifluoride oxide 1 A' 1222 678 -544 1.803
ClOF3 Chlorine trifluoride oxide 2 A' 694 434 -260 1.601
ClOF3 Chlorine trifluoride oxide 3 A' 489 359 -130 1.362
ClOF3 Chlorine trifluoride oxide 4 A' 482 212 -270 2.268
ClOF3 Chlorine trifluoride oxide 5 A' 319 161 -158 1.985
ClOF3 Chlorine trifluoride oxide 6 A' 224 58 -166 3.838
ClOF3 Chlorine trifluoride oxide 8 A" 499 256 -243 1.947
ClOF3 Chlorine trifluoride oxide 9 A" 412 193 -219 2.136
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