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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 B3LYP/6-31G
Calculated values were scaled by 0.962.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 177 64 0.639
C4H10O Ethoxy ethane 12 A1 240 181 -59 1.324
C4H10O Ethoxy ethane 20 A2 137 95 -42 1.445
C4H10O Ethoxy ethane 28 B1 126 95 -31 1.321
CH3CONH2 Acetamide 20 A 259 414 155 0.626
CH3OH Methyl alcohol 12 torsion A" 200 329 129 0.608
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 759 -247 1.325
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 282 -100 1.356
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 231 -77 1.336
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 217 -116 1.532
C2H6O2S Dimethyl sulfone 6 A1 1013 775 -238 1.308
C2H6O2S Dimethyl sulfone 7 A1 703 540 -163 1.302
C2H6O2S Dimethyl sulfone 8 A1 496 334 -162 1.484
C2H6O2S Dimethyl sulfone 9 A1 294 209 -85 1.410
C2H6O2S Dimethyl sulfone 13 A2 326 197 -129 1.657
C2H6O2S Dimethyl sulfone 19 B1 396 262 -134 1.514
C2H6O2S Dimethyl sulfone 20 B1 262 156 -106 1.675
C2H6O2S Dimethyl sulfone 27 B2 465 295 -170 1.579
C2H4+ Ethylene cation 4 torsion Au 84 -473 -557 -0.178
CH3NH2 methyl amine 9 A' 780 561 -219 1.391
CH3CH2NH2 Ethylamine 13 A' 773 596 -177 1.298
CHONH2 formamide 12 torsion A" 289 514 226 0.561
HNCO Isocyanic acid 4 A' 777 539 -238 1.441
CH3SCH3+ dimethyl sulfide cation 15 B1 172 79 -93 2.170
CH3COCl Acetyl Chloride 15 torsion A" 166 131 -35 1.270
C2F6 hexafluoroethane 4 torsion A1u 68 53 -15 1.283
C3F8 perfluoropropane 13 A2 276 209 -67 1.318
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 59 -16 1.277
CH3COOCH3 methyl acetate 26 torsion A" 136 90 -46 1.509
CH3COOCH3 methyl acetate 27 torsion A" 110 49 -61 2.256
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 97 -25 1.256
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 70 -21 1.299
CH3CH2CH2CH3 Butane 5 Ag 1442 416 -1026 3.469
CH3CH2CH2CH3 Butane 8 Ag 1151 819 -332 1.406
CH3CH2CH2CH3 Butane 36 Bu 271 2995 2724 0.090
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 A 125 99 -26 1.259
C3H6O 2-Propen-1-ol 24 A 188 103 -85 1.828
CH2ClCHO chloroacetaldehyde 15 torsion A 27 63 36 0.432
CH2ClCHO chloroacetaldehyde 15 A" 59 145 86 0.406
CH3OCHO methyl formate 18 torsion A" 130 86 -44 1.514
C3F6 hexafluoropropene 21 A" 60 12 -48 5.203
C4H9N Pyrrolidine 36 A" 65 47 -18 1.389
C4H8O2 1,4-Dioxane 19 Au 288 229 -59 1.259
C5H8 Cyclopentene 18 torsion A' 254 113 -141 2.248
C4H8 cyclobutane 6 torsion A1 199 143 -56 1.387
C2H2N2O Furazan 15 B2 888 619 -269 1.435
C2H4O3 trioxolane124 21 B 193 148 -45 1.303
N2H4 Hydrazine 6 A 780 621 -159 1.257
N2H4 Hydrazine 12 B 966 566 -400 1.705
C4H6O2 2,3-Butanedione 21 torsion Bg 240 97 -143 2.467
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 970 -421 1.435
C5H12 Propane, 2,2-dimethyl- 12 T1 203 297 94 0.685
C2H3NO3 Oxamic acid 3 A' 2600 3466 866 0.750
C2H3NO3 Oxamic acid 16 A" 984 782 -202 1.258
C2H3NO3 Oxamic acid 21 A" 162 80 -82 2.014
C3H6O Oxetane 23 B2 1228 942 -286 1.304
C3O2 Carbon suboxide 7 Πu 61 142 81 0.430
HCNO fulminic acid 5 torsion Π 224 350 126 0.641
CH3OC2H5 Ethane, methoxy- 29 A" 248 195 -53 1.273
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 704 -2374 4.370
C5H8 1,4-Pentadiene 16 A 137 293 156 0.467
P(CH3)3 trimethylphosphine 22 E 259 181 -78 1.431
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 177 -50 1.280
CH3ONO Methyl nitrite 15 torsion A" 186 132 -54 1.407
CH3SSCH3 Disulfide, dimethyl 10 A 509 408 -101 1.248
CH3SSCH3 Disulfide, dimethyl 11 A 240 190 -50 1.262
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 74 -43 1.580
CH3SSCH3 Disulfide, dimethyl 23 B 274 216 -58 1.267
C6H6 Benzvalene 10 A1 996 757 -239 1.316
C2F2 difluoroacetylene 4 Πg 270 153 -117 1.767
H2CS- thioformaldehyde anion 4 B1 450 145 -305 3.102
C4H6O Cyclobutanone 13 A2 909 660 -249 1.378
CaO Calcium monoxide 1 Σ 723 534 -188 1.353
GeO2 Germanium dioxide 3 Πu 196 123 -73 1.590
LiOH lithium hydroxide 3 Π 257 421 165 0.609
NaOH sodium hydroxide 3 torsion Π 300 211 -89 1.422
SiF2 Silicon difluoride 2 A1 345 276 -69 1.249
SiF2 Silicon difluoride 2 A1 278 216 -62 1.289
SiF2+ Silicon difluoride cation 2 A1 350 232 -118 1.509
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 215 71 0.671
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 352 -104 1.296
CCl2 dichloromethylene 3 B2 758 584 -174 1.298
CFCl2 dichlorofluoromethyl radical 2 A' 747 526 -221 1.421
FCO+ Carbonyl fluoride cation 3 Π 650 481 -169 1.350
HCCl Chloromethylene 3 A' 812 647 -164 1.254
CH3OO methylperoxy radical 12 torsion A" 170 115 -55 1.478
C4H9N Cyclobutylamine 21 A' 174 129 -45 1.354
SF6 Sulfur Hexafluoride 1 A1g 774 579 -194 1.335
SF6 Sulfur Hexafluoride 4 T1u 616 376 -240 1.637
SF6 Sulfur Hexafluoride 5 T2g 525 316 -209 1.663
SF6 Sulfur Hexafluoride 6 T2u 347 206 -141 1.685
CH2OH Hydroxymethyl radical 9 torsion A 234 383 149 0.611
ClCO carbonyl monochloride 2 A' 570 442 -128 1.289
ClCO carbonyl monochloride 3 A' 335 189 -146 1.773
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 874 -262 1.300
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 150 -114 1.761
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 102 -256 3.510
HCCN cyanomethylene 5 Π 129 -55 -184 -2.360
SO2F2 Sulfuryl fluoride 1 A1 1269 879 -390 1.444
SO2F2 Sulfuryl fluoride 2 A1 848 638 -210 1.330
SO2F2 Sulfuryl fluoride 3 A1 544 338 -206 1.609
SO2F2 Sulfuryl fluoride 4 A1 385 218 -167 1.763
SO2F2 Sulfuryl fluoride 5 A2 388 221 -167 1.757
SO2F2 Sulfuryl fluoride 6 B1 885 689 -196 1.285
SO2F2 Sulfuryl fluoride 7 B1 539 310 -229 1.737
SO2F2 Sulfuryl fluoride 8 B2 1502 992 -510 1.514
SO2F2 Sulfuryl fluoride 9 B2 553 330 -223 1.677
HNCS Isothiocyanic acid 4 A' 615 418 -197 1.470
HNCS Isothiocyanic acid 5 A' 469 290 -179 1.615
HNCS Isothiocyanic acid 6 A" 539 420 -119 1.284
CH3SO2NH2 methanesulfonamide 10 A' 778 595 -183 1.307
CH3SO2NH2 methanesulfonamide 11 A' 689 505 -184 1.364
CH3SO2NH2 methanesulfonamide 12 A' 533 342 -191 1.559
CH3SO2NH2 methanesulfonamide 13 A' 493 307 -186 1.606
CH3SO2NH2 methanesulfonamide 14 A' 318 216 -102 1.472
CH3SO2NH2 methanesulfonamide 21 A" 429 280 -149 1.531
CHCl2 dichloromethyl radical 4 A' 190 274 84 0.694
CCl carbon monochloride 1 Σ 866 687 -179 1.260
CBr Carbon monobromide 1 Σ 720 575 -145 1.253
CBr2 dibromomethylene 3 B2 660 506 -154 1.304
CH2Cl chloromethyl radical 4 B1 402 125 -277 3.205
SO2 Sulfur dioxide 1 A1 1151 868 -284 1.327
SO2 Sulfur dioxide 2 A1 518 376 -142 1.378
SO2 Sulfur dioxide 3 B2 1362 967 -394 1.408
SO3 Sulfur trioxide 1 A1' 1065 742 -323 1.434
SO3 Sulfur trioxide 2 A2" 498 275 -223 1.813
SO3 Sulfur trioxide 3 E' 1391 947 -444 1.469
SO3 Sulfur trioxide 4 E' 530 334 -196 1.585
SeS- selenium monosulfide anion 1 Σ 466 373 -93 1.248
HClO4 perchloric acid 2 A' 1307 1011 -296 1.293
HClO4 perchloric acid 3 A' 1180 726 -454 1.626
HClO4 perchloric acid 4 A' 1038 626 -412 1.658
HClO4 perchloric acid 5 A' 711 464 -247 1.532
HClO4 perchloric acid 6 A' 569 290 -279 1.962
HClO4 perchloric acid 7 A' 548 276 -272 1.987
HClO4 perchloric acid 8 A' 405 190 -215 2.132
HClO4 perchloric acid 9 A" 1242 724 -518 1.715
HClO4 perchloric acid 10 A" 576 293 -283 1.968
HClO4 perchloric acid 11 A" 408 201 -207 2.032
HClO4 perchloric acid 12 A" 191 -97 -288 -1.974
ClFO3 Perchloryl fluoride 1 A1 1061 648 -413 1.638
ClFO3 Perchloryl fluoride 2 A1 715 505 -210 1.416
ClFO3 Perchloryl fluoride 3 A1 549 279 -270 1.967
ClFO3 Perchloryl fluoride 4 E 1315 744 -571 1.769
ClFO3 Perchloryl fluoride 5 E 589 294 -295 2.000
ClFO3 Perchloryl fluoride 6 E 405 189 -216 2.138
SiO2 silicon dioxide 3 Πu 273 173 -100 1.576
BF3+ boron trifluoride cation 5 B2 1791 556 -1235 3.222
PF5 Phosphorus pentafluoride 1 A1' 816 641 -175 1.272
PF5 Phosphorus pentafluoride 4 A2" 575 415 -160 1.386
PF5 Phosphorus pentafluoride 6 E' 533 382 -151 1.395
PF5 Phosphorus pentafluoride 7 torsion E' 174 139 -35 1.255
PF5 Phosphorus pentafluoride 8 E" 520 355 -165 1.463
NH3 Ammonia 2 torsion A1 950 441 -509 2.156
H2SO4 Sulfuric acid 3 A 1136 835 -301 1.361
H2SO4 Sulfuric acid 4 A 831 591 -240 1.407
H2SO4 Sulfuric acid 5 A 548 343 -205 1.599
H2SO4 Sulfuric acid 6 A 422 275 -147 1.535
H2SO4 Sulfuric acid 7 A 379 210 -168 1.801
H2SO4 Sulfuric acid 8 A 224 141 -83 1.583
H2SO4 Sulfuric acid 10 B 1452 1154 -299 1.259
H2SO4 Sulfuric acid 11 B 1157 925 -232 1.251
H2SO4 Sulfuric acid 12 B 882 653 -229 1.351
H2SO4 Sulfuric acid 13 B 558 324 -234 1.722
H2SO4 Sulfuric acid 14 B 506 307 -199 1.650
H2SO4 Sulfuric acid 15 torsion B 288 182 -105 1.579
H2SO4 Sulfuric acid 15 torsion B 288 182 -105 1.579
SOCl2 thionyl chloride 1 A' 1251 945 -306 1.324
SOCl2 thionyl chloride 2 A' 492 362 -130 1.360
SOCl2 thionyl chloride 3 A' 344 238 -106 1.445
SOCl2 thionyl chloride 4 A' 194 117 -77 1.655
SOCl2 thionyl chloride 5 A" 455 353 -102 1.289
SOCl2 thionyl chloride 6 A" 284 203 -81 1.396
PCl3 Phosphorus trichloride 2 A1 252 190 -62 1.329
PCl3 Phosphorus trichloride 4 E 198 138 -60 1.439
H2O2 Hydrogen peroxide 4 torsion A 371 79 -292 4.697
MgF2 Magnesium fluoride 3 Πu 165 108 -57 1.524
F2SO Thionyl Fluoride 1 A' 1335 988 -347 1.351
F2SO Thionyl Fluoride 3 A' 530 353 -178 1.503
F2SO Thionyl Fluoride 4 A' 378 218 -160 1.731
F2SO Thionyl Fluoride 6 A" 393 261 -131 1.502
FOOF Perfluoroperoxide 1 A 1210 889 -321 1.361
PF3 Phosphorus trifluoride 2 A1 487 350 -137 1.393
PF3 Phosphorus trifluoride 4 E 344 246 -98 1.397
SF4 Sulfur tetrafluoride 1 A1 892 702 -190 1.270
SF4 Sulfur tetrafluoride 3 A1 532 362 -170 1.468
SF4 Sulfur tetrafluoride 4 A1 228 93 -135 2.462
SF4 Sulfur tetrafluoride 7 B1 353 265 -88 1.334
SF4 Sulfur tetrafluoride 9 B2 475 366 -109 1.297
SiF4 Silicon tetrafluoride 2 E 268 205 -63 1.304
SeF6 Selenium hexafluoride 4 T1u 437 322 -115 1.355
SeF6 Selenium hexafluoride 5 T2g 405 293 -112 1.384
SeF6 Selenium hexafluoride 6 T2u 264 185 -79 1.429
BeBr2 Beryllium bromide 3 Πu 207 335 128 0.617
BrF3 Bromine trifluoride 3 A1 242 181 -61 1.337
BrF3 Bromine trifluoride 4 B1 242 194 -48 1.249
BrF3 Bromine trifluoride 6 B2 350 267 -83 1.311
HSO3F Fluorosulfonic acid 2 A 1486 1130 -356 1.315
HSO3F Fluorosulfonic acid 3 A 1243 957 -286 1.299
HSO3F Fluorosulfonic acid 4 A 1150 856 -294 1.344
HSO3F Fluorosulfonic acid 5 A 896 670 -226 1.337
HSO3F Fluorosulfonic acid 6 A 823 611 -212 1.346
HSO3F Fluorosulfonic acid 7 A 562 340 -222 1.655
HSO3F Fluorosulfonic acid 8 A 551 321 -230 1.718
HSO3F Fluorosulfonic acid 9 A 518 317 -201 1.635
HSO3F Fluorosulfonic acid 10 A 409 262 -147 1.563
HSO3F Fluorosulfonic acid 11 A 390 218 -172 1.790
HSO3F Fluorosulfonic acid 12 A 266 149 -117 1.787
BrF5 bromine pentafluoride 1 A1 683 537 -146 1.272
BrF5 bromine pentafluoride 2 A1 587 467 -120 1.257
BrF5 bromine pentafluoride 3 A1 369 265 -104 1.394
BrF5 bromine pentafluoride 4 B1 312 220 -92 1.417
BrF5 bromine pentafluoride 8 E 415 298 -117 1.394
BrF5 bromine pentafluoride 9 E 237 157 -80 1.513
PBr3 Phosphorus tribromide 4 E 116 92 -24 1.264
ClF3 Chlorine trifluoride 3 A1 328 194 -134 1.689
ClF3 Chlorine trifluoride 4 B1 328 227 -101 1.446
ClF3 Chlorine trifluoride 6 B2 442 281 -161 1.575
SO2Cl2 Sulfuryl chloride 1 A1 1205 829 -376 1.454
SO2Cl2 Sulfuryl chloride 2 A1 577 390 -187 1.479
SO2Cl2 Sulfuryl chloride 3 A1 408 251 -157 1.625
SO2Cl2 Sulfuryl chloride 4 A1 218 119 -99 1.827
SO2Cl2 Sulfuryl chloride 5 A2 282 164 -118 1.721
SO2Cl2 Sulfuryl chloride 6 B1 586 395 -191 1.483
SO2Cl2 Sulfuryl chloride 7 B1 388 229 -159 1.696
SO2Cl2 Sulfuryl chloride 8 B2 1434 962 -472 1.490
SO2Cl2 Sulfuryl chloride 9 B2 362 216 -146 1.679
N2O Nitrous oxide 3 Π 589 438 -151 1.344
ClSSCl Disulfur dichloride 1 A 546 425 -121 1.286
ClSSCl Disulfur dichloride 2 A 466 371 -95 1.256
ClSSCl Disulfur dichloride 3 A 202 151 -51 1.337
ClSSCl Disulfur dichloride 4 torsion A 95 72 -23 1.317
ClSSCl Disulfur dichloride 6 B 244 177 -67 1.378
SiHCl3 Trichlorosilane 6 E 176 141 -35 1.248
Cl3PO Phosphoryl chloride 1 A1 1322 1012 -310 1.306
Cl3PO Phosphoryl chloride 2 A1 481 353 -128 1.362
Cl3PO Phosphoryl chloride 3 A1 266 191 -75 1.394
Cl3PO Phosphoryl chloride 4 E 590 444 -146 1.329
Cl3PO Phosphoryl chloride 5 E 333 237 -96 1.406
Cl3PO Phosphoryl chloride 6 E 187 131 -56 1.424
SiCl4 Silane, tetrachloro- 1 A1 424 338 -86 1.255
SiCl4 Silane, tetrachloro- 2 E 150 117 -33 1.283
PCl5 Phosphorus pentachloride 1 A1' 394 291 -103 1.353
PCl5 Phosphorus pentachloride 3 A2" 465 360 -105 1.291
PCl5 Phosphorus pentachloride 4 A2" 299 222 -77 1.345
PCl5 Phosphorus pentachloride 5 E' 592 439 -153 1.350
PCl5 Phosphorus pentachloride 6 E' 273 195 -78 1.402
PCl5 Phosphorus pentachloride 7 E' 100 62 -38 1.617
PCl5 Phosphorus pentachloride 8 E" 282 189 -93 1.492
OClO- Chlorine dioxide anion 1 A1 790 544 -246 1.453
OClO- Chlorine dioxide anion 2 A1 418 242 -176 1.727
OClO- Chlorine dioxide anion 3 B2 823 592 -231 1.389
OClO Chlorine dioxide 1 A1 946 664 -282 1.425
OClO Chlorine dioxide 2 A1 448 279 -168 1.603
OClO Chlorine dioxide 3 B2 1110 696 -414 1.595
NO2+ Nitrogen dioxide cation 3 Πu 639 453 -186 1.410
BCl3+ Boron Trichloride cation 3 E' 1104 728 -376 1.516
S8 Octasulfur 2 A1 218 166 -52 1.311
S8 Octasulfur 3 B1 411 300 -111 1.370
S8 Octasulfur 4 B2 243 187 -56 1.297
S8 Octasulfur 6 E1 191 149 -42 1.279
S8 Octasulfur 8 E2 152 115 -37 1.327
S8 Octasulfur 10 E3 437 338 -99 1.291
S8 Octasulfur 11 E3 248 190 -58 1.307
N2O4 Dinitrogen tetroxide 9 B2u 265 200 -65 1.328
N2O3 Dinitrogen trioxide 9 torsion A" 63 138 75 0.456
SCl2 Sulfur dichloride 1 A1 525 420 -105 1.251
SCl2 Sulfur dichloride 2 A1 208 149 -59 1.400
SCl2 Sulfur dichloride 3 B2 535 413 -122 1.295
SF5 Sulfur pentafluoride 2 A1 633 507 -126 1.248
SF5 Sulfur pentafluoride 3 A1 554 269 -284 2.056
SF5 Sulfur pentafluoride 8 E 525 290 -235 1.810
SF5 Sulfur pentafluoride 9 E 387 189 -198 2.044
C3O Tricarbon monoxide 5 Π 109 201 92 0.542
SiC2 Silicon dicarbide 3 B2 196 -253 -450 -0.776
C3 carbon trimer 3 Πu 63 211 147 0.301
MgOH magnesium hydroxide 3 torsion Π 188 315 127 0.597
PO2 Phosphorus dioxide 1 A1 1076 829 -247 1.298
PO2 Phosphorus dioxide 2 A1 397 316 -81 1.256
PO2 Phosphorus dioxide 3 B2 1328 846 -482 1.570
P4 Phosphorus tetramer 2 E 361 289 -72 1.249
P4 Phosphorus tetramer 3 T2 467 373 -94 1.253
S3- Sulfur trimer anion 3 B2 594 447 -147 1.330
S3 Sulfur trimer 2 A1 281 465 184 0.604
H2S2 Disulfane 4 torsion A 417 328 -89 1.272
SeF4 Selenium tetrafluoride 4 A1 156 88 -68 1.765
SeF4 Selenium tetrafluoride 9 B2 409 326 -83 1.256
SiHF3 trifluorosilane 6 E 306 242 -64 1.266
F3PO Phosphoryl fluoride 1 A1 1417 1101 -316 1.287
F3PO Phosphoryl fluoride 2 A1 873 682 -191 1.280
F3PO Phosphoryl fluoride 3 A1 472 345 -127 1.369
F3PO Phosphoryl fluoride 5 E 482 325 -157 1.484
F3PO Phosphoryl fluoride 6 E 336 227 -109 1.483
SiCl2 Dichlorosilylene 2 A1 201 149 -51 1.342
FSSF Difluorodisulfane 2 A 615 429 -186 1.433
FSSF Difluorodisulfane 3 A 301 193 -108 1.560
FSSF Difluorodisulfane 4 torsion A 183 135 -48 1.357
FSSF Difluorodisulfane 6 B 320 222 -98 1.441
KrF2 Krypton difluoride 3 Πu 235 171 -64 1.373
SiH2D2 silane-d2 6 B1 2183 1522 -661 1.434
SiH2D2 silane-d2 8 B2 1601 2107 506 0.760
SiH2D2 silane-d2 9 B2 862 677 -185 1.273
SF5Cl sulfur chloropentafluoride 2 A1 705 550 -156 1.283
SF5Cl sulfur chloropentafluoride 3 A1 603 408 -195 1.478
SF5Cl sulfur chloropentafluoride 4 A1 404 274 -130 1.473
SF5Cl sulfur chloropentafluoride 5 B1 504 301 -203 1.675
SF5Cl sulfur chloropentafluoride 9 E 592 354 -239 1.675
SF5Cl sulfur chloropentafluoride 10 E 441 263 -178 1.679
SF5Cl sulfur chloropentafluoride 11 E 273 158 -115 1.723
SF2 sulfur difluoride 2 A1 355 248 -107 1.433
H3PO Phosphine oxide 3 A1 1144 889 -254 1.286
HSSSH trisulfane 8 B 480 383 -97 1.254
HSSSH trisulfane 5 A' 240 157 -83 1.532
HSSSH trisulfane 8 A" 480 384 -96 1.250
PF2 Phosphorus difluoride 2 A1 366 266 -100 1.376
HOClO Chlorous acid 3 A 978 713 -265 1.372
H3O+ hydronium cation 2 A1 954 611 -343 1.561
ZnH2 Zinc hydride 3 Πu 633 496 -136 1.274
HS2 Thiosulfeno radical 3 A' 596 462 -134 1.290
ClONO2 Chlorine nitrate 7 A' 273 204 -69 1.339
SiF3 Silicon trifluoride radical 2 A1 406 320 -86 1.267
SiF3 Silicon trifluoride radical 4 E 290 222 -68 1.306
GeF Germanium monofluoride 1 Σ 809 643 -166 1.258
SCl sulfur monochloride 1 Σ 577 454 -123 1.270
FOO Dioxygen monofluoride radical 2 A' 579 356 -223 1.626
FOO Dioxygen monofluoride radical 3 A' 376 201 -175 1.870
PCl phosphorus chloride 1 Σ 547 436 -111 1.256
ClOO chloroperoxy radical 2 A' 414 250 -164 1.654
ClOO chloroperoxy radical 3 A' 201 114 -87 1.761
AsCl Arsenic monochloride 1 Σ 439 342 -97 1.283
B4H10 Tetraborane(10) 11 A1 785 542 -243 1.448
B4H10 Tetraborane(10) 12 A1 559 213 -346 2.621
B4H10 Tetraborane(10) 19 A2 662 408 -254 1.621
B4H10 Tetraborane(10) 36 B2 236 354 118 0.667
FSN Thiazyl fluoride 1 A' 1372 1080 -292 1.270
FSN Thiazyl fluoride 3 A' 366 293 -73 1.251
BH3PH3 borane phosphine 5 A1 572 405 -167 1.411
B5H9 pentaborane9 13 B1 240 621 381 0.387
B5H9 pentaborane9 16 B2 1036 777 -259 1.333
B5H9 pentaborane9 18 B2 600 439 -161 1.367
B5H9 pentaborane9 22 E 1409 1073 -336 1.313
CaS Calcium sulfide 1 Σ 459 331 -127 1.384
SSO Disulfur monoxide 1 A' 1166 876 -290 1.331
SSO Disulfur monoxide 2 A' 679 512 -167 1.327
SSO Disulfur monoxide 3 A' 380 277 -103 1.371
OBrO Bromine dioxide radical 1 A1 799 622 -177 1.285
OBrO Bromine dioxide radical 2 A1 312 239 -73 1.304
OBrO Bromine dioxide radical 3 B2 849 630 -218 1.346
OPCl Phosphorus oxychloride 3 A' 492 234 -258 2.098
H3AlO3 Aluminum hydroxide 8 E' 655 417 -238 1.571
S2N2 Disulfur dinitride 1 Ag 913 731 -182 1.250
S2N2 Disulfur dinitride 2 Ag 632 504 -128 1.254
S2N2 Disulfur dinitride 4 B2u 790 523 -267 1.510
S2N2 Disulfur dinitride 6 B3u 474 302 -172 1.569
H2OH2O water dimer 7 A' 143 227 84 0.631
H2OH2O water dimer 8 A' 103 156 53 0.660
H2OH2O water dimer 10 A" 523 752 229 0.696
H2OH2O water dimer 11 A" 108 158 50 0.685
H2POH Phosphinous acid 9 A" 375 226 -149 1.660
Mg2 Magnesium diatomic 1 Σg 48 30 -18 1.606
ClOF3 Chlorine trifluoride oxide 1 A' 1222 784 -438 1.558
ClOF3 Chlorine trifluoride oxide 2 A' 694 533 -161 1.303
ClOF3 Chlorine trifluoride oxide 4 A' 482 286 -196 1.686
ClOF3 Chlorine trifluoride oxide 5 A' 319 184 -135 1.735
ClOF3 Chlorine trifluoride oxide 6 A' 224 117 -107 1.916
ClOF3 Chlorine trifluoride oxide 8 A" 499 296 -203 1.686
ClOF3 Chlorine trifluoride oxide 9 A" 412 242 -170 1.699
CHFCl Chlorofluoromethyl radical 6 A 540 353 -187 1.528
ClS2 Sulfur chloride 1 A' 662 515 -147 1.286
ClS2 Sulfur chloride 2 A' 450 344 -106 1.308
ZnCH3 Zinc monomethyl 6 E 315 620 305 0.508
H2CNCN cyanamide, methylene 3 A' 2208 2987 779 0.739
H2CNCN cyanamide, methylene 4 A' 1621 2166 545 0.749
ClSO Sulfur chloride oxide 1 A' 1163 877 -286 1.327
C2H3NO Nitrosoethylene 11 A' 490 334 -156 1.469
SNO Nitrogen oxide sulfide 3 A' 792 461 -331 1.718
ONNO NO dimer 2 A1 239 406 167 0.589
ONNO NO dimer 3 A1 135 260 126 0.517
ONNO NO dimer 4 torsion A2 117 213 96 0.549
ONNO NO dimer 6 B2 429 639 210 0.672
SSCl2 Thiothionyl chloride 1 A' 699 546 -153 1.280
SSCl2 Thiothionyl chloride 2 A' 403 322 -81 1.253
AlNC Aluminum isocyanide 3 Π 100 179 79 0.558
SFCl Sulfur chloride fluoride 2 A' 552 427 -125 1.293
SFCl Sulfur chloride fluoride 3 A' 277 191 -86 1.453
ClONO chlorine nitrite 5 A' 270 171 -99 1.575
ZnCN Zinc monocyanide 3 Π 212 142 -70 1.489
HSO3 Hydroxysulfonyl radical 3 A 1296 769 -527 1.686
HSO3 Hydroxysulfonyl radical 4 A 1097 587 -510 1.870
HSO3 Hydroxysulfonyl radical 5 A 759 563 -196 1.349
HSO3 Hydroxysulfonyl radical 6 A 538 324 -214 1.662
NSO sulfinyl amidogen 1 A' 1202 805 -397 1.494
NSO sulfinyl amidogen 2 A' 1010 563 -447 1.795