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Bad vibrational frequency predictions

19 02 11 15 45

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 B3PW91/3-21G
Calculated values were scaled by 0.9612.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 162 49 0.699
C4H10O Ethoxy ethane 12 A1 240 177 -63 1.355
C4H10O Ethoxy ethane 20 A2 137 105 -32 1.309
C4H10O Ethoxy ethane 28 B1 126 94 -32 1.338
CH3CONH2 Acetamide 20 A 259 400 141 0.647
HCOOH Formic acid 3 A' 1770 3362 1592 0.526
HCOOH Formic acid 4 A' 1387 2981 1594 0.465
HCOOH Formic acid 5 A' 1229 1706 477 0.720
HCOOH Formic acid 7 A' 625 1281 656 0.488
CH3OH Methyl alcohol 12 torsion A" 200 372 172 0.537
CH3COCH3 Acetone 12 torsion A2 77 61 -16 1.258
C2H6O2S Dimethyl sulfone 7 A1 703 549 -154 1.281
C2H6O2S Dimethyl sulfone 8 A1 496 386 -110 1.284
C2H6O2S Dimethyl sulfone 9 A1 294 232 -62 1.270
C2H6O2S Dimethyl sulfone 13 A2 326 193 -133 1.687
C2H6O2S Dimethyl sulfone 19 B1 396 270 -126 1.468
C2H6O2S Dimethyl sulfone 20 B1 262 164 -98 1.598
C2H6O2S Dimethyl sulfone 26 B2 771 614 -157 1.256
C2H6O2S Dimethyl sulfone 27 B2 465 307 -158 1.513
C2H4+ Ethylene cation 4 torsion Au 84 -512 -596 -0.164
CH2I2 Diiodomethane 3 A1 704 463 -241 1.521
CH2I2 Diiodomethane 4 A1 285 115 -170 2.488
CH2I2 Diiodomethane 9 B2 738 567 -171 1.302
CHONH2 formamide 12 torsion A" 289 497 209 0.580
HNCO Isocyanic acid 4 A' 777 576 -200 1.348
HNCO Isocyanic acid 5 A' 577 446 -132 1.295
CH3SCH3+ dimethyl sulfide cation 15 B1 172 95 -77 1.815
CF3Cl Methane, chlorotrifluoro- 3 A1 476 380 -96 1.252
C3F8 perfluoropropane 13 A2 276 203 -73 1.362
CH3COOCH3 methyl acetate 26 torsion A" 136 73 -63 1.865
CH3COOCH3 methyl acetate 27 torsion A" 110 62 -48 1.785
CH3CH2CH2CH3 Butane 5 Ag 1442 415 -1027 3.473
CH3CH2CH2CH3 Butane 8 Ag 1151 816 -335 1.410
CH3CH2CH2CH3 Butane 30 Bu 1461 2934 1473 0.498
CH3CH2CH2CH3 Butane 35 Bu 964 3003 2039 0.321
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 183 -2777 16.166
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 232 -2728 12.784
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 613 -833 2.358
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 659 -785 2.192
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1465 739 0.496
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1469 839 0.429
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 3026 2775 0.083
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 3035 2833 0.067
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 107 -2903 28.236
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 755 -2255 3.988
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 923 -336 1.364
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3091 2328 0.247
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3116 2993 0.039
C3H6O 2-Propen-1-ol 22 A 377 299 -78 1.262
C3H6O 2-Propen-1-ol 24 A 188 100 -88 1.884
CH2ClCHO chloroacetaldehyde 15 torsion A 27 68 41 0.397
CH2ClCHO chloroacetaldehyde 15 A" 59 166 107 0.356
C2H2O2 Ethanedial 7 torsion Au 127 195 68 0.652
CH3OCHO methyl formate 18 torsion A" 130 73 -57 1.774
C3F6 hexafluoropropene 21 A" 60 19 -41 3.134
C4H9N Pyrrolidine 36 A" 65 29 -36 2.237
C4H8O2 1,4-Dioxane 19 Au 288 221 -67 1.304
C5H8 Cyclopentene 18 torsion A' 254 125 -129 2.026
N2H4 Hydrazine 6 A 780 602 -178 1.296
C4H6O2 2,3-Butanedione 16 torsion Au 48 35 -13 1.389
C4H6O2 2,3-Butanedione 21 torsion Bg 240 59 -181 4.057
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 994 -397 1.399
C2N2 Cyanogen 4 Πg 503 761 258 0.661
C5H12 Propane, 2,2-dimethyl- 12 T1 203 320 117 0.634
C2H3NO3 Oxamic acid 3 A' 2600 3387 787 0.768
C2H3NO3 Oxamic acid 15 A' 328 254 -74 1.293
C2H3NO3 Oxamic acid 21 A" 162 114 -48 1.421
C3H6O Oxetane 23 B2 1228 952 -276 1.291
C3O2 Carbon suboxide 7 Πu 61 147 86 0.415
Zn(CH3)2 dimethyl zinc 11 E' 134 -104 -238 -1.283
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 717 -2362 4.296
C5H8 1,4-Pentadiene 16 A 137 300 163 0.456
C5H8 1,4-Pentadiene 17 torsion A 102 79 -23 1.286
C5H8 1,4-Pentadiene 17 torsion A 102 79 -23 1.286
P(CH3)3 trimethylphosphine 22 E 259 180 -79 1.440
C2H4F2 1,2-difluoroethane 18 Bu 295 225 -70 1.310
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 175 -52 1.296
CH3ONO Methyl nitrite 15 torsion A" 186 136 -50 1.371
CH3SSCH3 Disulfide, dimethyl 11 A 240 188 -52 1.279
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 72 -45 1.616
CH3SSCH3 Disulfide, dimethyl 23 B 274 216 -58 1.268
C6H6 Benzvalene 10 A1 996 778 -218 1.280
H2CS- thioformaldehyde anion 4 B1 450 75 -375 5.967
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 558 221 0.603
C4N2 2-Butynedinitrile 6 Πg 504 911 407 0.553
C4N2 2-Butynedinitrile 8 Πu 472 688 216 0.686
CaO Calcium monoxide 1 Σ 723 544 -179 1.329
GeO2 Germanium dioxide 3 Πu 196 -76 -272 -2.557
LiOH lithium hydroxide 3 Π 257 400 143 0.642
SiF2+ Silicon difluoride cation 2 A1 350 269 -81 1.300
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 219 75 0.658
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.328
CCl2 dichloromethylene 3 B2 758 578 -180 1.311
CFCl chlorofluoromethylene 3 A' 447 340 -107 1.314
CFCl2 dichlorofluoromethyl radical 2 A' 747 517 -230 1.444
CFCl2 dichlorofluoromethyl radical 5 A" 919 725 -194 1.267
FCO+ Carbonyl fluoride cation 3 Π 650 500 -150 1.300
HCCl Chloromethylene 3 A' 812 630 -182 1.288
C2H Ethynyl radical 3 torsion Π 372 539 168 0.689
CH3OO methylperoxy radical 12 torsion A" 170 136 -34 1.250
CH3 Methyl radical 2 torsion A2" 606 473 -133 1.281
SF6 Sulfur Hexafluoride 4 T1u 616 426 -190 1.447
SF6 Sulfur Hexafluoride 5 T2g 525 357 -168 1.469
SF6 Sulfur Hexafluoride 6 T2u 347 230 -117 1.511
CH2OH Hydroxymethyl radical 9 torsion A 234 407 173 0.574
ClCO carbonyl monochloride 2 A' 570 402 -168 1.420
ClCO carbonyl monochloride 3 A' 335 161 -173 2.074
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 868 -268 1.309
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 144 -120 1.836
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 97 -261 3.683
C6H8 (Z)-hexa-1,3,5-triene 36 B2 243 348 105 0.699
HCCN cyanomethylene 4 Π 383 590 207 0.649
HCCN cyanomethylene 5 Π 129 361 232 0.357
SO2F2 Sulfuryl fluoride 3 A1 544 391 -153 1.392
SO2F2 Sulfuryl fluoride 4 A1 385 256 -129 1.505
SO2F2 Sulfuryl fluoride 5 A2 388 265 -123 1.465
SO2F2 Sulfuryl fluoride 7 B1 539 356 -183 1.515
SO2F2 Sulfuryl fluoride 8 B2 1502 1175 -327 1.278
SO2F2 Sulfuryl fluoride 9 B2 553 381 -172 1.453
CH3SO2NH2 methanesulfonamide 10 A' 778 609 -169 1.277
CH3SO2NH2 methanesulfonamide 11 A' 689 531 -158 1.297
CH3SO2NH2 methanesulfonamide 12 A' 533 391 -142 1.363
CH3SO2NH2 methanesulfonamide 13 A' 493 334 -159 1.477
CH3SO2NH2 methanesulfonamide 14 A' 318 236 -82 1.348
CH3SO2NH2 methanesulfonamide 21 A" 429 292 -137 1.471
NF2 Difluoroamino radical 2 A1 573 458 -115 1.251
CCl carbon monochloride 1 Σ 866 650 -216 1.333
CCl+ carbon monochloride cation 1 Σ 1165 913 -252 1.276
CH2Cl chloromethyl radical 4 B1 402 -162 -564 -2.487
TeO2 Tellurium Dioxide 1 A1 823 267 -556 3.082
SO2 Sulfur dioxide 3 B2 1362 1081 -281 1.260
SO3 Sulfur trioxide 1 A1' 1065 825 -240 1.290
SO3 Sulfur trioxide 2 A2" 498 306 -192 1.626
SO3 Sulfur trioxide 3 E' 1391 1091 -300 1.275
SO3 Sulfur trioxide 4 E' 530 391 -139 1.356
C2Cl2 dichloroacetylene 4 Πg 333 595 262 0.559
HClO4 perchloric acid 3 A' 1180 849 -331 1.390
HClO4 perchloric acid 4 A' 1038 702 -336 1.479
HClO4 perchloric acid 5 A' 711 514 -197 1.382
HClO4 perchloric acid 6 A' 569 340 -229 1.675
HClO4 perchloric acid 7 A' 548 318 -230 1.722
HClO4 perchloric acid 8 A' 405 214 -191 1.892
HClO4 perchloric acid 9 A" 1242 852 -390 1.457
HClO4 perchloric acid 10 A" 576 346 -230 1.664
HClO4 perchloric acid 11 A" 408 239 -169 1.706
HClO4 perchloric acid 12 A" 191 -199 -390 -0.961
ClFO3 Perchloryl fluoride 1 A1 1061 723 -338 1.467
ClFO3 Perchloryl fluoride 2 A1 715 541 -174 1.323
ClFO3 Perchloryl fluoride 3 A1 549 323 -226 1.699
ClFO3 Perchloryl fluoride 4 E 1315 875 -440 1.503
ClFO3 Perchloryl fluoride 5 E 589 346 -243 1.701
ClFO3 Perchloryl fluoride 6 E 405 225 -180 1.798
SiO2 silicon dioxide 3 Πu 273 121 -151 2.246
BF3+ boron trifluoride cation 5 B2 1791 742 -1049 2.414
PF5 Phosphorus pentafluoride 4 A2" 575 455 -120 1.263
PF5 Phosphorus pentafluoride 6 E' 533 422 -111 1.262
PF5 Phosphorus pentafluoride 8 E" 520 391 -129 1.329
NH3 Ammonia 2 torsion A1 950 691 -259 1.375
SOCl2 thionyl chloride 2 A' 492 372 -120 1.323
SOCl2 thionyl chloride 3 A' 344 239 -105 1.438
SOCl2 thionyl chloride 4 A' 194 111 -83 1.748
SOCl2 thionyl chloride 6 A" 284 204 -80 1.393
PCl3 Phosphorus trichloride 2 A1 252 184 -68 1.369
PCl3 Phosphorus trichloride 4 E 198 139 -59 1.429
H2O2 Hydrogen peroxide 4 torsion A 371 64 -307 5.780
O2+ diatomic oxygen cation 1 Σg 1873 1425 -448 1.314
HN3+ Hydrazoic acid cation 4 A' 850 619 -231 1.373
MgF2 Magnesium fluoride 3 Πu 165 117 -48 1.406
F2SO Thionyl Fluoride 3 A' 530 393 -137 1.348
F2SO Thionyl Fluoride 4 A' 378 250 -128 1.514
F2SO Thionyl Fluoride 6 A" 393 298 -94 1.316
FOOF Perfluoroperoxide 1 A 1210 945 -265 1.280
FOOF Perfluoroperoxide 5 B 614 914 300 0.672
NF3 Nitrogen trifluoride 1 A1 1032 526 -506 1.962
NF3 Nitrogen trifluoride 2 A1 647 958 311 0.676
NF3 Nitrogen trifluoride 3 E 907 388 -519 2.337
NF3 Nitrogen trifluoride 4 E 492 891 399 0.552
SF4 Sulfur tetrafluoride 3 A1 532 403 -129 1.322
SF4 Sulfur tetrafluoride 4 A1 228 124 -104 1.842
SF4 Sulfur tetrafluoride 7 B1 353 278 -75 1.270
SeF6 Selenium hexafluoride 4 T1u 437 344 -93 1.271
SeF6 Selenium hexafluoride 5 T2g 405 312 -93 1.299
SeF6 Selenium hexafluoride 6 T2u 264 189 -75 1.397
BeF2 Beryllium fluoride 3 Πu 343 257 -85 1.331
BrF3 Bromine trifluoride 3 A1 242 174 -68 1.391
BrF3 Bromine trifluoride 6 B2 350 272 -78 1.286
HSO3F Fluorosulfonic acid 7 A 562 395 -167 1.424
HSO3F Fluorosulfonic acid 8 A 551 368 -183 1.498
HSO3F Fluorosulfonic acid 9 A 518 357 -161 1.450
HSO3F Fluorosulfonic acid 10 A 409 293 -116 1.396
HSO3F Fluorosulfonic acid 11 A 390 254 -136 1.536
HSO3F Fluorosulfonic acid 12 A 266 187 -79 1.421
KF Potassium Fluoride 1 Σ 423 339 -84 1.249
BrF5 bromine pentafluoride 3 A1 369 285 -84 1.295
BrF5 bromine pentafluoride 4 B1 312 238 -74 1.312
BrF5 bromine pentafluoride 8 E 415 303 -112 1.368
BrF5 bromine pentafluoride 9 E 237 172 -65 1.379
CaBr2 Calcium dibromide 3 Πu 72 42 -30 1.721
PBr3 Phosphorus tribromide 2 A1 162 122 -40 1.324
PBr3 Phosphorus tribromide 4 E 116 89 -27 1.308
ClF3 Chlorine trifluoride 3 A1 328 207 -121 1.582
ClF3 Chlorine trifluoride 4 B1 328 242 -86 1.354
ClF3 Chlorine trifluoride 6 B2 442 285 -157 1.553
SO2Cl2 Sulfuryl chloride 1 A1 1205 927 -278 1.300
SO2Cl2 Sulfuryl chloride 2 A1 577 425 -152 1.358
SO2Cl2 Sulfuryl chloride 3 A1 408 264 -144 1.546
SO2Cl2 Sulfuryl chloride 4 A1 218 116 -102 1.875
SO2Cl2 Sulfuryl chloride 5 A2 282 157 -125 1.797
SO2Cl2 Sulfuryl chloride 6 B1 586 403 -183 1.454
SO2Cl2 Sulfuryl chloride 7 B1 388 234 -154 1.658
SO2Cl2 Sulfuryl chloride 8 B2 1434 1105 -329 1.298
SO2Cl2 Sulfuryl chloride 9 B2 362 214 -148 1.693
ClSSCl Disulfur dichloride 1 A 546 411 -135 1.329
ClSSCl Disulfur dichloride 3 A 202 145 -57 1.388
ClSSCl Disulfur dichloride 4 torsion A 95 68 -27 1.388
ClSSCl Disulfur dichloride 6 B 244 173 -71 1.414
Cl3PO Phosphoryl chloride 2 A1 481 352 -129 1.367
Cl3PO Phosphoryl chloride 3 A1 266 186 -80 1.430
Cl3PO Phosphoryl chloride 4 E 590 435 -155 1.355
Cl3PO Phosphoryl chloride 5 E 333 247 -86 1.346
Cl3PO Phosphoryl chloride 6 E 187 134 -53 1.395
PCl5 Phosphorus pentachloride 1 A1' 394 294 -100 1.339
PCl5 Phosphorus pentachloride 4 A2" 299 217 -82 1.375
PCl5 Phosphorus pentachloride 5 E' 592 449 -143 1.320
PCl5 Phosphorus pentachloride 6 E' 273 193 -80 1.417
PCl5 Phosphorus pentachloride 7 E' 100 57 -43 1.768
PCl5 Phosphorus pentachloride 8 E" 282 187 -95 1.508
O3 Ozone 2 A1 705 558 -147 1.262
OClO- Chlorine dioxide anion 1 A1 790 539 -251 1.465
OClO- Chlorine dioxide anion 2 A1 418 262 -156 1.592
OClO- Chlorine dioxide anion 3 B2 823 619 -204 1.329
OClO Chlorine dioxide 1 A1 946 679 -267 1.393
OClO Chlorine dioxide 2 A1 448 307 -140 1.457
OClO Chlorine dioxide 3 B2 1110 731 -379 1.518
GeCl2 Germanium dichloride 2 A1 160 128 -32 1.253
S8 Octasulfur 2 A1 218 159 -59 1.374
S8 Octasulfur 3 B1 411 312 -99 1.316
S8 Octasulfur 4 B2 243 175 -68 1.390
S8 Octasulfur 6 E1 191 142 -49 1.340
S8 Octasulfur 8 E2 152 111 -41 1.372
S8 Octasulfur 11 E3 248 181 -67 1.373
N2O4 Dinitrogen tetroxide 9 B2u 265 187 -78 1.417
N2O3 Dinitrogen trioxide 9 torsion A" 63 151 88 0.417
SCl2 Sulfur dichloride 2 A1 208 143 -65 1.450
SCl2 Sulfur dichloride 3 B2 535 419 -116 1.278
SF5 Sulfur pentafluoride 3 A1 554 343 -210 1.612
SF5 Sulfur pentafluoride 8 E 525 342 -182 1.533
SF5 Sulfur pentafluoride 9 E 387 216 -172 1.796
C3O Tricarbon monoxide 5 Π 109 193 84 0.564
Li2O dilithium oxide 3 Πu 112 67 -44 1.655
SiC2 Silicon dicarbide 3 B2 196 -135 -331 -1.459
C3 carbon trimer 3 Πu 63 150 86 0.424
PO2 Phosphorus dioxide 3 B2 1328 969 -359 1.371
S3- Sulfur trimer anion 3 B2 594 444 -150 1.339
S3 Sulfur trimer 2 A1 281 449 168 0.626
P2H4 Diphosphine 7 A 169 120 -49 1.404
PI3 Phosphorus triiodide 4 E 79 62 -17 1.270
TiO2 Titanium dioxide 1 A1 959 352 -607 2.728
H2S2 Disulfane 4 torsion A 417 325 -93 1.285
SeF4 Selenium tetrafluoride 4 A1 156 115 -41 1.359
F3PO Phosphoryl fluoride 5 E 482 366 -116 1.318
F3PO Phosphoryl fluoride 6 E 336 266 -70 1.265
ND3 Ammonia-d3 2 A1 748 528 -220 1.417
SiCl2 Dichlorosilylene 2 A1 201 151 -49 1.325
FSSF Difluorodisulfane 2 A 615 379 -236 1.622
FSSF Difluorodisulfane 3 A 301 179 -122 1.679
FSSF Difluorodisulfane 4 torsion A 183 138 -45 1.325
FSSF Difluorodisulfane 6 B 320 209 -111 1.533
XeF2 Xenon difluoride 1 Σg 517 387 -129 1.333
XeF4 Xenon tetrafluoride 1 A1g 554 439 -116 1.264
XeF4 Xenon tetrafluoride 2 A2u 291 225 -66 1.294
XeF4 Xenon tetrafluoride 3 B1g 524 418 -106 1.253
XeF4 Xenon tetrafluoride 5 B2u 216 131 -85 1.648
XeF4 Xenon tetrafluoride 7 Eu 161 128 -33 1.256
NH2- amino anion 1 A1 3122 2578 -544 1.211
NH2- amino anion 3 B2 3190 2617 -573 1.219
SiH2D2 silane-d2 6 B1 2183 1532 -651 1.425
SiH2D2 silane-d2 8 B2 1601 2120 519 0.755
SiH2D2 silane-d2 9 B2 862 674 -188 1.280
SF5Cl sulfur chloropentafluoride 3 A1 603 441 -162 1.366
SF5Cl sulfur chloropentafluoride 4 A1 404 278 -126 1.454
SF5Cl sulfur chloropentafluoride 5 B1 504 334 -170 1.510
SF5Cl sulfur chloropentafluoride 9 E 592 393 -200 1.508
SF5Cl sulfur chloropentafluoride 10 E 441 282 -158 1.561
SF5Cl sulfur chloropentafluoride 11 E 273 156 -117 1.746
SF2 sulfur difluoride 2 A1 355 281 -74 1.264
HSSSH trisulfane 5 A' 240 150 -90 1.595
HOClO Chlorous acid 3 A 978 749 -229 1.306
H3O+ hydronium cation 2 A1 954 481 -474 1.986
SeCl2 Selenium Dichloride 2 A1 153 116 -37 1.318
C2H4O4 Formic acid dimer 2 Ag 2949 1982 -967 1.488
C2H4O4 Formic acid dimer 18 Bu 2939 2256 -683 1.303
C2H4O4 Formic acid dimer 24 Bu 268 442 174 0.606
HS2 Thiosulfeno radical 3 A' 596 448 -148 1.331
ClONO2 Chlorine nitrate 7 A' 273 216 -58 1.267
SiBr+ Silicon monobromide cation 1 Σ 532 421 -112 1.265
NH4 Ammonium radical 2 E 1581 1246 -335 1.268
SCl sulfur monochloride 1 Σ 577 451 -126 1.278
FOO Dioxygen monofluoride radical 1 A' 1487 1102 -385 1.350
PCl phosphorus chloride 1 Σ 547 425 -122 1.287
ClOO chloroperoxy radical 3 A' 201 116 -85 1.735
B4H10 Tetraborane(10) 11 A1 785 575 -210 1.365
B4H10 Tetraborane(10) 12 A1 559 238 -321 2.344
B4H10 Tetraborane(10) 19 A2 662 396 -266 1.673
B4H10 Tetraborane(10) 36 B2 236 373 137 0.633
BH3PH3 borane phosphine 5 A1 572 436 -136 1.311
AlCN Aluminum monocyanide 3 Π 132 251 119 0.527
B5H9 pentaborane9 13 B1 240 609 369 0.394
B5H9 pentaborane9 16 B2 1036 781 -255 1.327
B5H9 pentaborane9 18 B2 600 458 -142 1.309
B5H9 pentaborane9 22 E 1409 1063 -346 1.326
CaS Calcium sulfide 1 Σ 459 344 -115 1.333
SSO Disulfur monoxide 2 A' 679 474 -205 1.433
SSO Disulfur monoxide 3 A' 380 274 -106 1.387
OPCl Phosphorus oxychloride 3 A' 492 235 -257 2.096
H3AlO3 Aluminum hydroxide 8 E' 655 505 -150 1.298
SeBr2 Selenium dibromide 2 A1 105 81 -24 1.301
S2 Sulfur diatomic 1 Σg 720 548 -172 1.313
S2N2 Disulfur dinitride 4 B2u 790 542 -248 1.457
S2N2 Disulfur dinitride 6 B3u 474 301 -173 1.573
H2OH2O water dimer 6 A' 311 549 238 0.567
H2OH2O water dimer 7 A' 143 290 147 0.493
H2OH2O water dimer 8 A' 103 207 104 0.497
H2OH2O water dimer 10 A" 523 878 355 0.596
H2OH2O water dimer 11 A" 108 229 121 0.473
H2POH Phosphinous acid 9 A" 375 218 -158 1.724
ClOF3 Chlorine trifluoride oxide 1 A' 1222 849 -373 1.439
ClOF3 Chlorine trifluoride oxide 2 A' 694 553 -141 1.255
ClOF3 Chlorine trifluoride oxide 4 A' 482 317 -165 1.521
ClOF3 Chlorine trifluoride oxide 5 A' 319 190 -129 1.679
ClOF3 Chlorine trifluoride oxide 6 A' 224 135 -89 1.663
ClOF3 Chlorine trifluoride oxide 8 A" 499 315 -184 1.583
ClOF3 Chlorine trifluoride oxide 9 A" 412 249 -163 1.655
CHFCl Chlorofluoromethyl radical 6 A 540 337 -203 1.601
C5H6 Propellane 9 A2" 615 492 -123 1.250
ZnCH3 Zinc monomethyl 6 E 315 637 322 0.495
H2CNCN cyanamide, methylene 3 A' 2208 2967 759 0.744
H2CNCN cyanamide, methylene 4 A' 1621 2188 567 0.741
C2H3NO Nitrosoethylene 11 A' 490 319 -171 1.538
SNO Nitrogen oxide sulfide 1 A' 1527 436 -1091 3.500
ONNO NO dimer 1 A1 1868 477 -1391 3.914
ONNO NO dimer 5 B2 1789 689 -1100 2.595
INO Nitrosyl iodide 2 A' 216 505 289 0.427
INO Nitrosyl iodide 3 A' 470 246 -224 1.909
SSCl2 Thiothionyl chloride 1 A' 699 525 -174 1.333
AlNC Aluminum isocyanide 3 Π 100 175 75 0.571
SFCl Sulfur chloride fluoride 2 A' 552 418 -134 1.322
SFCl Sulfur chloride fluoride 3 A' 277 189 -88 1.465
ClONO chlorine nitrite 5 A' 270 199 -71 1.354
BrOO Bromine dioxide 1 A' 1487 1107 -380 1.343
HSO3 Hydroxysulfonyl radical 3 A 1296 853 -443 1.519
HSO3 Hydroxysulfonyl radical 4 A 1097 731 -367 1.502
HSO3 Hydroxysulfonyl radical 6 A 538 371 -168 1.452
ONONO Nitrosyl nitrite 9 B2 380 595 215 0.639
NSO sulfinyl amidogen 1 A' 1202 868 -334 1.384
NSO sulfinyl amidogen 2 A' 1010 556 -454 1.816