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
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 BLYP/STO-3G
Calculated values were scaled by 0.9252.

Species Name mode Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 A" 145 80 -65 1.806
C3H4O2 β–Propiolactone 21 A" 113 170 57 0.664
HCOOH Formic acid 7 A' 625 481 -144 1.298
CH3COOH Acetic acid 11 A' 657 447 -210 1.470
CH3COOH Acetic acid 18 A" 93 33 -60 2.830
CH3OH Methyl alcohol 12 A" 200 373 173 0.536
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 225 -83 1.368
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 477 -218 1.457
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 242 -91 1.374
C2H6O2S Dimethyl sulfone 5 A1 1121 839 -282 1.336
C2H6O2S Dimethyl sulfone 6 A1 1013 757 -256 1.337
C2H6O2S Dimethyl sulfone 7 A1 703 469 -234 1.498
C2H6O2S Dimethyl sulfone 8 A1 496 253 -243 1.960
C2H6O2S Dimethyl sulfone 9 A1 294 180 -114 1.638
C2H6O2S Dimethyl sulfone 13 A2 326 174 -152 1.870
C2H6O2S Dimethyl sulfone 17 B1 1269 946 -323 1.341
C2H6O2S Dimethyl sulfone 18 B1 986 747 -239 1.320
C2H6O2S Dimethyl sulfone 19 B1 396 237 -159 1.674
C2H6O2S Dimethyl sulfone 20 B1 262 71 -191 3.709
C2H6O2S Dimethyl sulfone 25 B2 958 734 -224 1.305
C2H6O2S Dimethyl sulfone 26 B2 771 451 -320 1.708
C2H6O2S Dimethyl sulfone 27 B2 465 233 -232 1.994
C2H4+ Ethylene cation 4 Au 84 -350 -434 -0.240
CHONH2 formamide 12 A" 289 -346 -635 -0.834
HNCO Isocyanic acid 5 A' 577 433 -145 1.334
HNCO Isocyanic acid 6 A" 656 458 -198 1.433
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 191 -85 1.441
CH3COCl Acetyl Chloride 15 A" 166 104 -62 1.592
CCl2O Phosgene 4 B1 580 446 -134 1.301
CHF2Cl difluorochloromethane 9 A" 366 276 -90 1.326
CHF3 Methane, trifluoro- 6 E 507 383 -124 1.323
CBr2F2 Methane, dibromodifluoro- 3 A1 140 290 150 0.482
CF2Cl2 difluorodichloromethane 4 A1 262 189 -73 1.386
CF2Cl2 difluorodichloromethane 5 A2 322 242 -80 1.332
CF2Cl2 difluorodichloromethane 9 B2 446 338 -108 1.321
CF3Cl Methane, chlorotrifluoro- 3 A1 476 350 -126 1.358
CF3Cl Methane, chlorotrifluoro- 5 E 563 429 -134 1.313
CF3Cl Methane, chlorotrifluoro- 6 E 350 248 -102 1.411
CF4 Carbon tetrafluoride 2 E 435 309 -126 1.409
CF4 Carbon tetrafluoride 4 T2 631 464 -167 1.359
C3F8 perfluoropropane 6 A1 547 418 -129 1.308
C3F8 perfluoropropane 7 A1 383 275 -108 1.391
C3F8 perfluoropropane 8 A1 318 211 -107 1.509
C3F8 perfluoropropane 9 A1 151 83 -68 1.811
C3F8 perfluoropropane 12 A2 347 252 -95 1.377
C3F8 perfluoropropane 13 A2 276 141 -135 1.963
C3F8 perfluoropropane 17 B1 618 474 -144 1.303
C3F8 perfluoropropane 18 B1 461 339 -122 1.358
C3F8 perfluoropropane 19 B1 219 126 -93 1.744
C3F8 perfluoropropane 23 B2 1008 776 -232 1.299
C3F8 perfluoropropane 25 B2 537 403 -134 1.334
C3F8 perfluoropropane 26 B2 337 227 -110 1.481
C3F8 perfluoropropane 27 B2 276 173 -103 1.592
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 476 -156 1.329
CF2CCl2 difluorodichloroethylene 6 A2 167 124 -43 1.343
CF2CCl2 difluorodichloroethylene 7 B1 1327 438 -889 3.027
CF2CCl2 difluorodichloroethylene 8 B1 989 223 -766 4.433
CF2CCl2 difluorodichloroethylene 11 B2 564 387 -177 1.458
CF2CCl2 difluorodichloroethylene 12 B2 323 134 -189 2.403
C6H5NO2 Nitrobenzene 13 A1 399 295 -104 1.353
C6H5NO2 Nitrobenzene 22 B1 675 519 -156 1.300
C6H5NO2 Nitrobenzene 36 B2 265 147 -118 1.801
C6H5CHO benzaldehyde 25 A' 224 169 -55 1.323
C6H4O2 parabenzoquinone 30 B3u 109 79 -29 1.370
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 86 -32 1.377
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 Au 123 91 -32 1.354
C3H6O 2-Propen-1-ol 22 A 377 291 -87 1.298
C3H6O 2-Propen-1-ol 24 A 188 78 -110 2.403
CH3OCHO methyl formate 18 A" 130 64 -66 2.024
C5H12 Pentane 23 A2 131 100 -31 1.316
C3H2N2 Malononitrile 6 A1 167 125 -42 1.333
C4H5N Pyrrole 16 B1 475 345 -130 1.377
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 130 -63 1.480
C2F4 Tetrafluoroethylene 7 B2g 508 259 -249 1.961
C2F4 Tetrafluoroethylene 9 B2u 218 155 -63 1.408
CH3CH2CHO Propanal 15 A' 271 208 -63 1.301
CH3CH2CHO Propanal 24 A" 135 78 -57 1.730
C4H8O2 1,4-Dioxane 19 Au 288 199 -89 1.448
CO2 Carbon dioxide 3 Πu 667 426 -241 1.564
C2Cl4 Tetrachloroethylene 4 Au 110 84 -26 1.308
C5H8 Cyclopentene 18 A' 254 32 -222 7.822
C4H8 cyclobutane 6 A1 199 65 -134 3.058
C3H4N2 1H-Pyrazole 21 A" 516 324 -192 1.593
C3H4N2 1H-Imidazole 21 A" 539 386 -153 1.398
C2H3N3 1H-1,2,4-Triazole 14 A" 990 760 -230 1.302
C2H3N3 1H-1,2,4-Triazole 18 A" 640 361 -279 1.774
CH2N4 1H-Tetrazole 15 A" 578 367 -211 1.575
C2H4O3 trioxolane124 21 B 193 63 -130 3.050
C4H4N2 Pyridazine 13 A2 421 305 -116 1.381
C2H2N4 sym-tetrazine 5 Au 335 184 -151 1.818
C2H2N4 sym-tetrazine 13 B2u 883 604 -279 1.461
C2H2N4 sym-tetrazine 18 B3u 254 76 -178 3.345
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 7 A2 150 114 -36 1.316
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 295 -914 4.097
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 344 -189 1.551
CH2NN diazomethane 6 B1 406 283 -123 1.434
CH2NN diazomethane 9 B2 420 308 -112 1.362
COFCl Carbonic chloride fluoride 5 A' 415 317 -98 1.307
COFCl Carbonic chloride fluoride 6 A" 667 491 -176 1.357
CF2O Carbonic difluoride 3 A1 584 436 -148 1.338
CF2O Carbonic difluoride 4 B1 774 543 -231 1.425
CF2O Carbonic difluoride 6 B2 626 467 -159 1.340
CF3CN Acetonitrile, trifluoro- 2 A1 1227 935 -292 1.313
CF3CN Acetonitrile, trifluoro- 4 A1 522 382 -140 1.368
CF3CN Acetonitrile, trifluoro- 7 E 463 350 -113 1.324
CF3CN Acetonitrile, trifluoro- 8 E 196 127 -69 1.547
CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 8 Bg 529 332 -197 1.595
CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 12 Bu 175 130 -45 1.350
C6F6 hexafluorobenzene 7 B2g 715 549 -166 1.303
C6F6 hexafluorobenzene 8 B2g 243 150 -93 1.618
C6F6 hexafluorobenzene 20 E2u 175 106 -69 1.653
NH2CN cyanamide 5 A' 408 611 203 0.668
NH2CN cyanamide 9 A" 435 333 -102 1.305
HOCN cyanic acid 5 A' 460 346 -114 1.330
CH3CF3 Ethane, 1,1,1-trifluoro- 5 A1 606 463 -143 1.308
CH3CF3 Ethane, 1,1,1-trifluoro- 6 A2 225 111 -114 2.018
CH3CF3 Ethane, 1,1,1-trifluoro- 12 E 365 281 -84 1.301
C4H6O2 2,3-Butanedione 9 Ag 614 444 -170 1.384
C4H6O2 2,3-Butanedione 16 Au 48 -24 -72 -2.007
C4H6O2 2,3-Butanedione 21 Bg 240 30 -210 8.066
C4H6O2 2,3-Butanedione 30 Bu 250 170 -80 1.470
CH2CO Ketene 6 B1 528 382 -146 1.382
OCS Carbonyl sulfide 3 Π 520 392 -128 1.326
C3O2 Carbon suboxide 5 Πg 573 438 -135 1.308
C3O2 Carbon suboxide 6 Πu 550 406 -144 1.355
C3O2 Carbon suboxide 7 Πu 61 111 50 0.550
HCNO fulminic acid 4 Π 537 410 -127 1.310
HCNO fulminic acid 5 Π 224 -493 -717 -0.455
CH3COF Acetyl fluoride 15 A" 123 64 -59 1.915
C5H8 1,4-Pentadiene 16 A 137 268 131 0.511
C5H8 1,4-Pentadiene 17 A 102 68 -34 1.507
CH3NO3 Methyl nitrate 10 A' 657 492 -165 1.334
CH3NO3 Methyl nitrate 11 A' 578 404 -174 1.429
CH3NO3 Methyl nitrate 12 A' 340 253 -87 1.344
CH3NO3 Methyl nitrate 16 A" 758 463 -295 1.636
CH3ONO Methyl nitrite 15 A" 186 83 -103 2.253
CH3SSCH3 Disulfide, dimethyl 13 A 117 78 -39 1.504
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 A" 138 81 -57 1.708
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 A 128 81 -47 1.579
C5H8O Methyl cyclopropyl ketone 21 A' 246 183 -63 1.348
C5H8O Methyl cyclopropyl ketone 36 A" 61 30 -31 2.033
GaAs Gallium arsenide 1 Σ 215 407 192 0.528
CaO Calcium monoxide 1 Σ 732 539 -193 1.357
GeO2 Germanium dioxide 2 Σu 1062 771 -291 1.377
GeO2 Germanium dioxide 3 Πu 196 126 -70 1.557
LiOH lithium hydroxide 3 Π 257 663 407 0.387
SiF2+ Silicon difluoride cation 2 A1 350 242 -108 1.445
GeH3CH3 methyl germane 6 A2 157 117 -40 1.341
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 324 -132 1.406
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 128 -43 1.337
Si2H6 disilane 4 A1u 131 78 -53 1.674
FCO+ Carbonyl fluoride cation 3 Π 650 376 -274 1.728
C2H5 Ethyl radical 9 A' 528 373 -155 1.415
C2H Ethynyl radical 3 Π 372 136 -236 2.735
CH3OO methylperoxy radical 12 A" 170 96 -74 1.768
CF3 Trifluoromethyl radical 2 A1 701 539 -162 1.301
CF3 Trifluoromethyl radical 4 E 509 390 -119 1.304
CF3+ Trifluoromethyl cation 2 A2" 809 532 -277 1.519
C4H9N Cyclobutylamine 21 A' 174 86 -88 2.034
SF6 Sulfur Hexafluoride 1 A1g 774 537 -237 1.441
SF6 Sulfur Hexafluoride 4 T1u 616 324 -292 1.900
SF6 Sulfur Hexafluoride 5 T2g 525 271 -254 1.934
SF6 Sulfur Hexafluoride 6 T2u 347 190 -157 1.824
CH2OH Hydroxymethyl radical 8 A 482 699 217 0.690
CH2OH Hydroxymethyl radical 9 A 234 514 280 0.455
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 839 -297 1.354
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 150 -114 1.764
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 93 -265 3.860
SO2F2 Sulfuryl fluoride 1 A1 1269 827 -442 1.534
SO2F2 Sulfuryl fluoride 2 A1 848 569 -279 1.491
SO2F2 Sulfuryl fluoride 3 A1 544 234 -310 2.327
SO2F2 Sulfuryl fluoride 4 A1 385 165 -220 2.335
SO2F2 Sulfuryl fluoride 5 A2 388 173 -215 2.243
SO2F2 Sulfuryl fluoride 6 B1 885 608 -277 1.455
SO2F2 Sulfuryl fluoride 7 B1 539 228 -311 2.366
SO2F2 Sulfuryl fluoride 8 B2 1502 943 -559 1.594
SO2F2 Sulfuryl fluoride 9 B2 553 255 -298 2.169
HCCF Fluoroacetylene 5 Π 367 274 -93 1.337
OH- hydroxide anion 1 Σ 3738 2324 -1414 1.608
CCl+ carbon monochloride cation 1 Σ 1175 899 -276 1.308
CH2CHO Vinyloxy radical 12 A" 404 -383 -787 -1.055
C4H6 Methylenecyclopropane 17 B1 360 273 -87 1.318
SeO2 Selenium dioxide 1 A1 922 709 -213 1.301
SeO2 Selenium dioxide 2 A1 373 276 -97 1.351
SeO2 Selenium dioxide 3 B2 966 704 -261 1.371
SO2 Sulfur dioxide 1 A1 1151 860 -291 1.339
SO2 Sulfur dioxide 2 A1 518 352 -166 1.472
SO2 Sulfur dioxide 3 B2 1362 885 -477 1.539
SO3 Sulfur trioxide 1 A1' 1065 690 -375 1.543
SO3 Sulfur trioxide 2 A2" 498 144 -354 3.462
SO3 Sulfur trioxide 3 E' 1391 865 -526 1.608
SO3 Sulfur trioxide 4 E' 530 243 -287 2.182
C2Cl2 dichloroacetylene 4 Πg 333 230 -103 1.445
HClO4 perchloric acid 2 A' 1307 751 -556 1.741
HClO4 perchloric acid 3 A' 1180 598 -582 1.972
HClO4 perchloric acid 4 A' 1038 543 -495 1.913
HClO4 perchloric acid 5 A' 711 341 -370 2.083
HClO4 perchloric acid 6 A' 569 171 -398 3.326
HClO4 perchloric acid 7 A' 548 152 -396 3.598
HClO4 perchloric acid 8 A' 405 115 -290 3.516
HClO4 perchloric acid 9 A" 1242 593 -649 2.093
HClO4 perchloric acid 10 A" 576 161 -415 3.567
HClO4 perchloric acid 11 A" 408 118 -290 3.452
HClO4 perchloric acid 12 A" 191 19 -172 10.213
SiO2 silicon dioxide 3 Πu 273 108 -165 2.527
NaH sodium hydride 1 Σ 1172 1796 624 0.653
PF5 Phosphorus pentafluoride 1 A1' 816 590 -226 1.382
PF5 Phosphorus pentafluoride 4 A2" 575 362 -213 1.590
PF5 Phosphorus pentafluoride 5 E' 1024 785 -239 1.304
PF5 Phosphorus pentafluoride 6 E' 533 325 -208 1.642
PF5 Phosphorus pentafluoride 7 E' 174 56 -118 3.128
PF5 Phosphorus pentafluoride 8 E" 520 318 -202 1.636
HF Hydrogen fluoride 1 Σ 4138 3390 -749 1.221
NH3+ ammonia cation 2 A2" 903 655 -248 1.379
H2SO4 Sulfuric acid 3 A 1136 817 -319 1.390
H2SO4 Sulfuric acid 4 A 831 524 -307 1.586
H2SO4 Sulfuric acid 5 A 548 251 -298 2.188
H2SO4 Sulfuric acid 6 A 422 219 -202 1.924
H2SO4 Sulfuric acid 7 A 379 150 -229 2.529
H2SO4 Sulfuric acid 8 A 224 122 -102 1.831
H2SO4 Sulfuric acid 10 B 1452 1106 -346 1.313
H2SO4 Sulfuric acid 12 B 882 562 -320 1.570
H2SO4 Sulfuric acid 13 B 558 241 -317 2.313
H2SO4 Sulfuric acid 14 B 506 235 -271 2.151
H2SO4 Sulfuric acid 15 B 288 197 -91 1.464
NaF sodium fluoride 1 Σ 536 776 240 0.690
MgH2 magnesium dihydride 2 Σu 1572 2106 534 0.746
HNO3 Nitric acid 6 A' 647 445 -202 1.452
HNO3 Nitric acid 7 A' 579 357 -222 1.620
HNO3 Nitric acid 8 A" 762 471 -291 1.617
SOCl2 thionyl chloride 3 A' 344 253 -91 1.362
SOCl2 thionyl chloride 4 A' 194 112 -82 1.738
SOCl2 thionyl chloride 6 A" 284 219 -65 1.298
PCl3 Phosphorus trichloride 4 E 198 151 -47 1.312
H2O2 Hydrogen peroxide 4 A 371 163 -208 2.272
HN3 hydrogen azide 5 A' 534 366 -169 1.461
HN3 hydrogen azide 6 A" 607 411 -196 1.476
F2SO Thionyl Fluoride 1 A' 1335 954 -381 1.400
F2SO Thionyl Fluoride 3 A' 530 328 -203 1.618
F2SO Thionyl Fluoride 4 A' 378 213 -165 1.773
F2SO Thionyl Fluoride 6 A" 393 254 -139 1.548
FOOF Perfluoroperoxide 5 B 614 1037 423 0.592
GaF3 Gallium trifluoride 2 A2" 202 85 -117 2.380
GaF3 Gallium trifluoride 3 E' 745 355 -390 2.101
GaF3 Gallium trifluoride 4 E' 192 -283 -475 -0.678
NF3 Nitrogen trifluoride 4 E 492 363 -129 1.356
PF3 Phosphorus trifluoride 2 A1 487 360 -127 1.354
SiF4 Silicon tetrafluoride 1 A1 800 616 -184 1.298
SiF4 Silicon tetrafluoride 2 E 268 185 -83 1.446
SiF4 Silicon tetrafluoride 4 T2 389 268 -121 1.453
SeF6 Selenium hexafluoride 1 A1g 707 494 -213 1.431
SeF6 Selenium hexafluoride 2 Eg 659 492 -167 1.339
SeF6 Selenium hexafluoride 4 T1u 437 251 -186 1.741
SeF6 Selenium hexafluoride 5 T2g 405 229 -176 1.770
SeF6 Selenium hexafluoride 6 T2u 264 160 -104 1.652
AlF3 Aluminum trifluoride 2 A2" 297 191 -106 1.558
AlF3 Aluminum trifluoride 4 E' 263 197 -66 1.333
AsF5 Arsenic pentafluoride 1 A1' 734 554 -180 1.324
AsF5 Arsenic pentafluoride 4 A2" 400 290 -110 1.381
AsF5 Arsenic pentafluoride 5 E' 811 603 -208 1.345
AsF5 Arsenic pentafluoride 6 E' 372 248 -124 1.497
AsF5 Arsenic pentafluoride 7 E' 123 22 -101 5.601
AsF5 Arsenic pentafluoride 8 E" 386 272 -114 1.418
BeF2 Beryllium fluoride 3 Πu 343 262 -81 1.310
HSO3F Fluorosulfonic acid 2 A 1486 1082 -404 1.373
HSO3F Fluorosulfonic acid 3 A 1243 920 -323 1.351
HSO3F Fluorosulfonic acid 4 A 1150 820 -330 1.403
HSO3F Fluorosulfonic acid 5 A 896 596 -300 1.504
HSO3F Fluorosulfonic acid 6 A 823 536 -287 1.536
HSO3F Fluorosulfonic acid 7 A 562 244 -318 2.306
HSO3F Fluorosulfonic acid 8 A 551 237 -314 2.321
HSO3F Fluorosulfonic acid 9 A 518 230 -288 2.251
HSO3F Fluorosulfonic acid 10 A 409 219 -190 1.865
HSO3F Fluorosulfonic acid 11 A 390 153 -237 2.546
HSO3F Fluorosulfonic acid 12 A 266 146 -120 1.817
FNO Nitrosyl fluoride 1 A' 1844 1403 -441 1.314
FNO3 Fluorine nitrate 6 A' 455 346 -109 1.314
FNO3 Fluorine nitrate 7 A' 303 184 -119 1.647
FNO3 Fluorine nitrate 8 A" 709 413 -296 1.715
ClF3 Chlorine trifluoride 1 A1 752 518 -234 1.452
ClF3 Chlorine trifluoride 3 A1 328 190 -138 1.723
ClF3 Chlorine trifluoride 4 B1 328 191 -137 1.721
ClF3 Chlorine trifluoride 6 B2 442 249 -193 1.773
SO2Cl2 Sulfuryl chloride 1 A1 1205 839 -366 1.437
SO2Cl2 Sulfuryl chloride 2 A1 577 362 -215 1.595
SO2Cl2 Sulfuryl chloride 3 A1 408 222 -186 1.835
SO2Cl2 Sulfuryl chloride 4 A1 218 93 -125 2.339
SO2Cl2 Sulfuryl chloride 5 A2 282 150 -132 1.884
SO2Cl2 Sulfuryl chloride 6 B1 586 376 -210 1.560
SO2Cl2 Sulfuryl chloride 7 B1 388 197 -191 1.972
SO2Cl2 Sulfuryl chloride 8 B2 1434 915 -519 1.566
SO2Cl2 Sulfuryl chloride 9 B2 362 191 -171 1.899
NH2OH hydroxylamine 9 A" 386 163 -223 2.372
ZnCN Zinc monocyanide 2 Σ 418 679 261 0.616
ZnCN Zinc monocyanide 3 Π 212 511 299 0.415
N2O Nitrous oxide 3 Π 596 373 -223 1.597
NCl3 nitrogen trichloride 4 E 257 195 -62 1.320
Cl3PO Phosphoryl chloride 3 A1 266 176 -90 1.508
Cl3PO Phosphoryl chloride 5 E 333 215 -118 1.548
Cl3PO Phosphoryl chloride 6 E 187 121 -66 1.540
PCl5 Phosphorus pentachloride 2 A1' 370 282 -88 1.311
PCl5 Phosphorus pentachloride 4 A2" 299 225 -74 1.331
PCl5 Phosphorus pentachloride 6 E' 273 200 -73 1.365
PCl5 Phosphorus pentachloride 7 E' 100 53 -47 1.893
PCl5 Phosphorus pentachloride 8 E" 261 191 -70 1.364
O3 Ozone 2 A1 705 532 -173 1.326
OClO Chlorine dioxide 1 A1 946 633 -312 1.493
OClO Chlorine dioxide 2 A1 448 217 -230 2.061
OClO Chlorine dioxide 3 B2 1110 458 -653 2.426
NO+ nitric oxide cation 1 Σ 2377 1683 -694 1.413
NO2 Nitrogen dioxide 2 A1 750 547 -203 1.370
N2O4 Dinitrogen tetroxide 3 Ag 265 195 -70 1.356
N2O4 Dinitrogen tetroxide 4 Au 82 55 -27 1.487
N2O4 Dinitrogen tetroxide 6 B1u 755 536 -219 1.409
N2O4 Dinitrogen tetroxide 7 B2g 657 380 -277 1.727
N2O4 Dinitrogen tetroxide 9 B2u 265 59 -206 4.480
N2O4 Dinitrogen tetroxide 11 B3g 480 306 -174 1.569
N2O4 Dinitrogen tetroxide 12 B3u 425 230 -195 1.846
N2O3 Dinitrogen trioxide 7 A' 205 134 -71 1.526
N2O3 Dinitrogen trioxide 9 A" 63 122 59 0.516
SF5 Sulfur pentafluoride 1 A1 892 657 -235 1.357
SF5 Sulfur pentafluoride 3 A1 554 294 -260 1.884
SF5 Sulfur pentafluoride 8 E 525 297 -228 1.766
SF5 Sulfur pentafluoride 9 E 387 183 -205 2.121
NaK Sodium Potassium 1 Σ 124 245 120 0.508
Li2O dilithium oxide 3 Πu 112 175 63 0.639
GaP Gallium monophosphide 1 Σ 284 488 204 0.581
CaOH Calcium monohydroxide 2 Σ 353 587 234 0.601
CaOH Calcium monohydroxide 3 Π 609 -508 -1117 -1.199
NaLi lithium sodium 1 Σ 257 375 118 0.685
ClNO2 Nitryl chloride 2 A1 793 605 -188 1.311
ClNO2 Nitryl chloride 4 B1 652 434 -217 1.500
ClNO2 Nitryl chloride 6 B2 408 295 -113 1.382
P2H4 H2PPH2 7 A 169 126 -43 1.342
GaCl3 Gallium trichloride 2 A2" 143 99 -44 1.451
GaCl3 Gallium trichloride 3 E' 464 333 -131 1.393
GaCl3 Gallium trichloride 4 E' 131 -34 -165 -3.810
H2S2 Disulfane 4 A 417 305 -112 1.367
F3PO Phosphoryl fluoride 1 A1 1417 1058 -359 1.339
F3PO Phosphoryl fluoride 2 A1 873 620 -253 1.408
F3PO Phosphoryl fluoride 3 A1 472 289 -183 1.634
F3PO Phosphoryl fluoride 4 E 991 737 -254 1.344
F3PO Phosphoryl fluoride 5 E 482 249 -233 1.933
F3PO Phosphoryl fluoride 6 E 336 185 -151 1.819
GeH3 Germyl radical 2 A1 663 443 -220 1.498
GeH3 Germyl radical 4 E 857 628 -230 1.366
NH2- amino anion 1 A1 3122 2423 -698 1.288
NH2- amino anion 3 B2 3190 2506 -684 1.273
KrF2 Krypton difluoride 1 Σg 449 319 -130 1.407
KrF2 Krypton difluoride 3 Πu 235 131 -104 1.796
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1133 -390 1.344
N2F2 Dinitrogen difluoride, (E)- 4 Au 364 268 -96 1.357
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 297 -126 1.422
SF5Cl sulfur chloropentafluoride 2 A1 707 535 -172 1.321
SF5Cl sulfur chloropentafluoride 3 A1 602 360 -242 1.673
SF5Cl sulfur chloropentafluoride 4 A1 402 254 -148 1.583
SF5Cl sulfur chloropentafluoride 5 B1 625 278 -347 2.251
SF5Cl sulfur chloropentafluoride 7 B2 505 187 -318 2.700
SF5Cl sulfur chloropentafluoride 9 E 579 316 -263 1.830
SF5Cl sulfur chloropentafluoride 10 E 441 241 -200 1.832
SF5Cl sulfur chloropentafluoride 11 E 397 145 -252 2.729
AlF2Cl Aluminum chloride difluoride 4 B1 260 189 -71 1.373
HOClO Chlorous acid 3 A 978 745 -233 1.313
HOClO Chlorous acid 4 A 592 453 -138 1.305
GaF Gallium monofluoride 1 Σ 622 1040 418 0.598
ZnH Zinc monohydride 1 Σ 1608 2165 557 0.743
C2H4O4 Formic acid dimer 2 Ag 2949 2004 -945 1.472
C2H4O4 Formic acid dimer 9 Ag 137 235 98 0.583
C2H4O4 Formic acid dimer 13 Au 1050 83 -967 12.576
C2H4O4 Formic acid dimer 24 Bu 268 555 287 0.483
ClONO2 Chlorine nitrate 6 A' 434 321 -113 1.353
ClONO2 Chlorine nitrate 7 A' 273 168 -105 1.625
ClONO2 Chlorine nitrate 8 A" 711 438 -274 1.625
SiF3 Silicon trifluoride radical 2 A1 406 311 -95 1.307
ClOO chloroperoxy radical 3 A' 201 316 115 0.637
AlH4- Aluminum tetrahydride anion 3 T2 1628 2059 431 0.791
SSO Disulfur monoxide 1 A' 1166 882 -285 1.323
SSO Disulfur monoxide 3 A' 380 287 -93 1.322
OBrO OBrO 1 A1 799 606 -193 1.319
OBrO OBrO 2 A1 312 194 -118 1.608
OBrO OBrO 3 B2 849 508 -341 1.672
H2OH2O water dimer 6 A' 311 596 285 0.522
H2OH2O water dimer 7 A' 143 376 233 0.380
H2OH2O water dimer 8 A' 103 316 213 0.326
H2OH2O water dimer 10 A" 523 873 350 0.599
H2OH2O water dimer 11 A" 108 358 250 0.302
Na2 Sodium diatomic 1 Σg 159 425 266 0.374
F3- trifluoride anion 2 Σu 550 831 281 0.662
H2POH Phosphinous acid 9 A" 375 138 -237 2.715
H3+ hydrogen trimer cation 2 E' 2521 1788 -734 1.410
Mg2 Magnesium diatomic 1 Σg 51 286 235 0.179
ClOF3 Chlorine trifluoride oxide 1 A' 1222 658 -564 1.858
ClOF3 Chlorine trifluoride oxide 2 A' 694 429 -265 1.616
ClOF3 Chlorine trifluoride oxide 3 A' 489 355 -134 1.378
ClOF3 Chlorine trifluoride oxide 4 A' 482 208 -274 2.316
ClOF3 Chlorine trifluoride oxide 5 A' 319 159 -160 2.013
ClOF3 Chlorine trifluoride oxide 6 A' 224 55 -169 4.084
ClOF3 Chlorine trifluoride oxide 8 A" 499 250 -249 1.997
ClOF3 Chlorine trifluoride oxide 9 A" 412 190 -222 2.164
BrONO2 Bromine nitrate 8 A" 728 434 -294 1.679
ClONO chlorine nitrite 5 A' 270 168 -102 1.610
CH3BO Borane, methyloxo- 7 E 897 1502 605 0.597
HSO3 HOSO2 3 A 1296 742 -554 1.746
HSO3 HOSO2 4 A 1097 546 -551 2.010
HSO3 HOSO2 5 A 759 505 -254 1.504
HSO3 HOSO2 6 A 538 320 -218 1.681
ONONO Nitrosyl nitrite 6 B1 140 103 -37 1.361