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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/CEP-121G
Calculated values were scaled by 0.9745.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 169 56 0.669
C4H10O Ethoxy ethane 12 A1 240 179 -61 1.342
C4H10O Ethoxy ethane 20 A2 137 90 -47 1.517
C4H10O Ethoxy ethane 28 B1 126 97 -29 1.295
CH3CONH2 Acetamide 20 A 259 413 154 0.627
CH3COOH Acetic acid 11 A' 657 532 -125 1.235
CH3OH Methyl alcohol 12 torsion A" 200 321 121 0.623
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 714 -292 1.409
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 278 -104 1.373
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 226 -82 1.360
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 228 -105 1.460
C2H6O2S Dimethyl sulfone 6 A1 1013 723 -290 1.402
C2H6O2S Dimethyl sulfone 7 A1 703 536 -167 1.312
C2H6O2S Dimethyl sulfone 8 A1 496 303 -193 1.638
C2H6O2S Dimethyl sulfone 9 A1 294 197 -97 1.491
C2H6O2S Dimethyl sulfone 13 A2 326 201 -125 1.622
C2H6O2S Dimethyl sulfone 17 B1 1269 1016 -253 1.249
C2H6O2S Dimethyl sulfone 19 B1 396 250 -146 1.586
C2H6O2S Dimethyl sulfone 20 B1 262 151 -111 1.734
C2H6O2S Dimethyl sulfone 26 B2 771 618 -153 1.247
C2H6O2S Dimethyl sulfone 27 B2 465 290 -175 1.604
C2H4+ Ethylene cation 4 torsion Au 84 -411 -495 -0.205
CH3NH2 methyl amine 9 A' 780 596 -184 1.309
CH3CH2NH2 Ethylamine 13 A' 773 621 -152 1.244
CH2I2 Diiodomethane 3 A1 704 453 -251 1.556
CH2I2 Diiodomethane 4 A1 285 114 -171 2.501
CH2I2 Diiodomethane 7 B1 896 724 -172 1.237
CH2I2 Diiodomethane 9 B2 738 529 -209 1.394
CHONH2 formamide 12 torsion A" 289 497 209 0.581
HNCO Isocyanic acid 4 A' 777 547 -229 1.419
CH3SCH3+ dimethyl sulfide cation 15 B1 172 75 -97 2.284
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 219 -57 1.258
SiCl3CH3 methyltrichlorosilane 4 A1 458 365 -93 1.255
C2F6 hexafluoroethane 4 torsion A1u 68 53 -15 1.282
C3F8 perfluoropropane 13 A2 276 203 -73 1.359
CH3COOCH3 methyl acetate 26 torsion A" 136 94 -42 1.452
CH3COOCH3 methyl acetate 27 torsion A" 110 47 -63 2.358
C2Br4 tetrabromoethene 4 Au 66 51 -15 1.290
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 97 -25 1.259
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 70 -21 1.296
CH3CH2CH2Br n-propyl bromide 27 torsion A" 133 103 -30 1.293
CH3CH2CH2CH3 Butane 5 Ag 1442 407 -1035 3.545
CH3CH2CH2CH3 Butane 8 Ag 1151 813 -338 1.416
CH3CH2CH2CH3 Butane 35 Bu 964 2985 2021 0.323
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 A 125 99 -26 1.257
C3H6O 2-Propen-1-ol 24 A 188 101 -87 1.858
CH2ClCHO chloroacetaldehyde 15 torsion A 27 70 43 0.386
CH2ClCHO chloroacetaldehyde 15 A" 59 141 82 0.419
CH3OCHO methyl formate 18 torsion A" 130 95 -35 1.375
C5H12 Pentane 23 A2 131 102 -29 1.289
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 torsion A2 193 154 -39 1.251
C3F6 hexafluoropropene 21 A" 60 24 -36 2.526
C4H8O2 1,4-Dioxane 19 Au 288 220 -68 1.308
C2Cl4 Tetrachloroethylene 4 Au 110 89 -21 1.232
C5H8 Cyclopentene 18 torsion A' 254 124 -130 2.042
KCN Potassium cyanide 3 A' 139 91 -48 1.527
C4H8 cyclobutane 6 torsion A1 199 140 -59 1.426
C2H4O3 trioxolane124 21 B 193 138 -55 1.400
N3P3 1,3,5,2,4,6-Triazatriphosphorine 6 E' 718 503 -215 1.428
N2H4 Hydrazine 6 A 780 591 -189 1.321
N2H4 Hydrazine 7 torsion A 377 547 171 0.688
N2H4 Hydrazine 7 torsion A 377 547 171 0.688
N2H4 Hydrazine 12 B 966 685 -281 1.411
CF3CHF2 pentafluoroethane 18 torsion A" 75 58 -17 1.299
CHF2CHF2 1,1,2,2-tetrafluoroethane 10 Au 82 64 -18 1.282
C6F6 hexafluorobenzene 8 B2g 205 164 -41 1.249
CH3CHFCH3 2-Fluoropropane 27 A" 243 193 -50 1.259
C4H6O2 2,3-Butanedione 16 torsion Au 48 36 -12 1.343
C4H6O2 2,3-Butanedione 21 torsion Bg 240 90 -150 2.673
C4H2 Diacetylene 6 Πg 627 1519 892 0.413
C4H2 Diacetylene 7 Πg 482 725 243 0.665
C4H2 Diacetylene 8 Πu 630 975 345 0.646
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 942 -449 1.477
C5H12 Propane, 2,2-dimethyl- 12 T1 203 293 90 0.694
C2H3NO3 Oxamic acid 3 A' 2600 3468 868 0.750
C2H3NO3 Oxamic acid 15 A' 328 252 -76 1.301
C2H3NO3 Oxamic acid 16 A" 984 766 -218 1.285
C2H3NO3 Oxamic acid 17 A" 815 631 -184 1.291
C2H3NO3 Oxamic acid 21 A" 162 64 -98 2.549
C3H6O Oxetane 23 B2 1228 955 -273 1.285
C3O2 Carbon suboxide 7 Πu 61 174 113 0.350
HCNO fulminic acid 5 torsion Π 224 338 114 0.663
CH3OC2H5 Ethane, methoxy- 29 A" 248 191 -57 1.301
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 675 -2404 4.560
C5H8 1,4-Pentadiene 16 A 137 289 152 0.475
P(CH3)3 trimethylphosphine 22 E 259 178 -81 1.452
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 178 -49 1.274
CH3ONO Methyl nitrite 15 torsion A" 186 145 -41 1.287
CH3SSCH3 Disulfide, dimethyl 11 A 240 192 -48 1.253
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 77 -40 1.522
CH3SSCH3 Disulfide, dimethyl 23 B 274 215 -59 1.273
C6H6 Benzvalene 10 A1 996 748 -248 1.331
CH3PHCH3 dimethylphosphine 24 A" 184 149 -35 1.235
H2CS- thioformaldehyde anion 4 B1 450 186 -264 2.420
CH2ClCCCl 1,3-dichloropropyne 9 A' 282 223 -59 1.262
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 249 -88 1.352
CH3SiH3 methyl silane 6 torsion A2 187 145 -42 1.288
C4H6O Cyclobutanone 12 A2 1163 935 -228 1.244
C4H6O Cyclobutanone 13 A2 909 658 -251 1.382
C4H6O Cyclobutanone 20 B1 63 48 -15 1.320
CaO Calcium monoxide 1 Σ 723 554 -168 1.304
LiOH lithium hydroxide 3 Π 257 478 221 0.537
SiF2 Silicon difluoride 2 A1 345 273 -72 1.266
SiF2 Silicon difluoride 3 B2 870 700 -170 1.243
SiF2 Silicon difluoride 2 A1 278 192 -87 1.452
SiF2+ Silicon difluoride cation 2 A1 350 212 -138 1.651
GeH3CH3 methyl germane 6 A2 157 126 -31 1.246
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.691
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 354 -102 1.289
Si2H6 disilane 4 torsion A1u 131 106 -25 1.235
CCl2 dichloromethylene 2 A1 335 269 -66 1.245
CFCl2 dichlorofluoromethyl radical 2 A' 747 549 -198 1.361
FCO+ Carbonyl fluoride cation 3 Π 650 495 -155 1.314
CH3OO methylperoxy radical 12 torsion A" 170 108 -62 1.581
C4H9N Cyclobutylamine 21 A' 174 125 -49 1.389
SF6 Sulfur Hexafluoride 1 A1g 774 539 -235 1.435
SF6 Sulfur Hexafluoride 2 Eg 642 515 -127 1.246
SF6 Sulfur Hexafluoride 4 T1u 616 367 -249 1.678
SF6 Sulfur Hexafluoride 5 T2g 525 306 -219 1.715
SF6 Sulfur Hexafluoride 6 T2u 347 209 -138 1.661
CH2OH Hydroxymethyl radical 9 torsion A 234 345 111 0.678
ClCO carbonyl monochloride 3 A' 335 225 -110 1.488
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 865 -271 1.314
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 158 -106 1.674
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 107 -251 3.346
HCCN cyanomethylene 5 Π 129 -29 -158 -4.472
SO2F2 Sulfuryl fluoride 1 A1 1269 827 -442 1.534
SO2F2 Sulfuryl fluoride 2 A1 848 601 -247 1.412
SO2F2 Sulfuryl fluoride 3 A1 544 314 -230 1.732
SO2F2 Sulfuryl fluoride 4 A1 385 208 -177 1.853
SO2F2 Sulfuryl fluoride 5 A2 388 206 -182 1.884
SO2F2 Sulfuryl fluoride 6 B1 885 636 -249 1.390
SO2F2 Sulfuryl fluoride 7 B1 539 291 -248 1.854
SO2F2 Sulfuryl fluoride 8 B2 1502 921 -581 1.631
SO2F2 Sulfuryl fluoride 9 B2 553 310 -243 1.784
HNCS Isothiocyanic acid 4 A' 615 427 -188 1.441
HNCS Isothiocyanic acid 5 A' 469 36 -433 13.058
HNCS Isothiocyanic acid 6 A" 539 427 -112 1.263
CH3SO2NH2 methanesulfonamide 10 A' 778 595 -183 1.309
CH3SO2NH2 methanesulfonamide 11 A' 689 521 -168 1.321
CH3SO2NH2 methanesulfonamide 12 A' 533 321 -212 1.662
CH3SO2NH2 methanesulfonamide 13 A' 493 292 -201 1.686
CH3SO2NH2 methanesulfonamide 14 A' 318 208 -110 1.531
CH3SO2NH2 methanesulfonamide 21 A" 429 275 -154 1.562
SiH2Cl2 dichlorosilane 4 A1 188 150 -38 1.256
C4H6 Methylenecyclopropane 17 B1 360 292 -68 1.235
CH2Cl chloromethyl radical 4 B1 402 157 -245 2.567
HCP+ Phosphaethyne cation 2 Σ 1282 1034 -248 1.240
TeO2 Tellurium Dioxide 1 A1 823 231 -592 3.556
SeO2 Selenium dioxide 2 A1 373 286 -87 1.304
SO2 Sulfur dioxide 1 A1 1151 854 -297 1.348
SO2 Sulfur dioxide 2 A1 518 368 -150 1.408
SO2 Sulfur dioxide 3 B2 1362 931 -430 1.462
SO3 Sulfur trioxide 1 A1' 1065 713 -352 1.494
SO3 Sulfur trioxide 2 A2" 498 259 -239 1.920
SO3 Sulfur trioxide 3 E' 1391 896 -495 1.552
SO3 Sulfur trioxide 4 E' 530 312 -218 1.701
C2Cl2 dichloroacetylene 4 Πg 333 166 -167 2.007
HClO4 perchloric acid 2 A' 1307 1020 -287 1.282
HClO4 perchloric acid 3 A' 1180 686 -494 1.720
HClO4 perchloric acid 4 A' 1038 600 -438 1.730
HClO4 perchloric acid 5 A' 711 457 -254 1.556
HClO4 perchloric acid 6 A' 569 276 -293 2.065
HClO4 perchloric acid 7 A' 548 264 -284 2.073
HClO4 perchloric acid 8 A' 405 192 -213 2.113
HClO4 perchloric acid 9 A" 1242 682 -560 1.821
HClO4 perchloric acid 10 A" 576 275 -301 2.097
HClO4 perchloric acid 11 A" 408 200 -208 2.035
HClO4 perchloric acid 12 A" 191 72 -119 2.670
ClFO3 Perchloryl fluoride 1 A1 1061 622 -439 1.707
ClFO3 Perchloryl fluoride 2 A1 715 482 -233 1.484
ClFO3 Perchloryl fluoride 3 A1 549 263 -286 2.087
ClFO3 Perchloryl fluoride 4 E 1315 702 -613 1.872
ClFO3 Perchloryl fluoride 5 E 589 278 -311 2.115
ClFO3 Perchloryl fluoride 6 E 405 182 -223 2.227
SiO2 silicon dioxide 3 Πu 273 221 -52 1.234
BF3+ boron trifluoride cation 5 B2 1791 437 -1354 4.097
PF5 Phosphorus pentafluoride 1 A1' 816 592 -224 1.379
PF5 Phosphorus pentafluoride 4 A2" 575 408 -167 1.409
PF5 Phosphorus pentafluoride 5 E' 1024 811 -213 1.263
PF5 Phosphorus pentafluoride 6 E' 533 374 -159 1.427
PF5 Phosphorus pentafluoride 7 torsion E' 174 114 -60 1.528
PF5 Phosphorus pentafluoride 8 E" 520 355 -165 1.464
NH3 Ammonia 2 torsion A1 950 563 -387 1.689
H2SO4 Sulfuric acid 3 A 1136 789 -347 1.440
H2SO4 Sulfuric acid 4 A 831 574 -258 1.449
H2SO4 Sulfuric acid 5 A 548 326 -222 1.679
H2SO4 Sulfuric acid 6 A 422 302 -119 1.395
H2SO4 Sulfuric acid 7 A 379 222 -156 1.703
H2SO4 Sulfuric acid 8 A 224 170 -54 1.317
H2SO4 Sulfuric acid 10 B 1452 1135 -318 1.280
H2SO4 Sulfuric acid 11 B 1157 866 -291 1.337
H2SO4 Sulfuric acid 12 B 882 627 -255 1.406
H2SO4 Sulfuric acid 13 B 558 312 -246 1.791
H2SO4 Sulfuric acid 14 B 506 298 -208 1.699
H2SO4 Sulfuric acid 15 torsion B 288 216 -71 1.330
H2SO4 Sulfuric acid 15 torsion B 288 216 -71 1.330
SOCl2 thionyl chloride 1 A' 1251 920 -331 1.360
SOCl2 thionyl chloride 2 A' 492 372 -120 1.323
SOCl2 thionyl chloride 3 A' 344 244 -100 1.411
SOCl2 thionyl chloride 4 A' 194 121 -73 1.610
SOCl2 thionyl chloride 5 A" 455 364 -91 1.250
SOCl2 thionyl chloride 6 A" 284 207 -77 1.371
PCl3 Phosphorus trichloride 2 A1 252 189 -63 1.333
PCl3 Phosphorus trichloride 4 E 198 135 -63 1.461
H2O2 Hydrogen peroxide 4 torsion A 371 26 -345 14.219
KBr Potassium Bromide 1 Σ 211 172 -40 1.232
MgF2 Magnesium fluoride 3 Πu 165 118 -47 1.401
F2SO Thionyl Fluoride 1 A' 1335 965 -370 1.383
F2SO Thionyl Fluoride 2 A' 808 632 -176 1.279
F2SO Thionyl Fluoride 3 A' 530 339 -192 1.565
F2SO Thionyl Fluoride 4 A' 378 210 -168 1.800
F2SO Thionyl Fluoride 5 A" 747 598 -149 1.249
F2SO Thionyl Fluoride 6 A" 393 254 -138 1.544
FOOF Perfluoroperoxide 1 A 1210 941 -269 1.285
PF3 Phosphorus trifluoride 1 A1 892 711 -181 1.254
PF3 Phosphorus trifluoride 2 A1 487 334 -153 1.456
PF3 Phosphorus trifluoride 3 E 860 697 -163 1.234
PF3 Phosphorus trifluoride 4 E 344 244 -100 1.408
SbF3 Antimony Trifluoride 4 E 215 174 -41 1.238
SF4 Sulfur tetrafluoride 1 A1 892 675 -217 1.321
SF4 Sulfur tetrafluoride 3 A1 532 335 -197 1.589
SF4 Sulfur tetrafluoride 4 A1 228 94 -134 2.417
SF4 Sulfur tetrafluoride 5 A2 412 318 -94 1.297
SF4 Sulfur tetrafluoride 6 B1 865 681 -183 1.269
SF4 Sulfur tetrafluoride 7 B1 353 242 -111 1.461
SF4 Sulfur tetrafluoride 9 B2 475 349 -126 1.360
SiF4 Silicon tetrafluoride 1 A1 800 624 -176 1.281
SiF4 Silicon tetrafluoride 2 E 268 196 -72 1.365
SiF4 Silicon tetrafluoride 4 T2 389 301 -88 1.293
IF5 pentafluoroiodine 1 A1 710 553 -157 1.285
IF5 pentafluoroiodine 3 A1 318 240 -78 1.323
IF5 pentafluoroiodine 4 B1 276 202 -74 1.369
IF5 pentafluoroiodine 9 E 189 142 -47 1.331
SeF6 Selenium hexafluoride 1 A1g 707 532 -175 1.328
SeF6 Selenium hexafluoride 4 T1u 437 306 -131 1.428
SeF6 Selenium hexafluoride 5 T2g 405 280 -125 1.449
SeF6 Selenium hexafluoride 6 T2u 264 189 -75 1.399
AsF3 Arsenic trifluoride 2 A1 337 264 -73 1.275
AsF3 Arsenic trifluoride 4 E 262 206 -56 1.270
AsF3 Arsenic trifluoride 4 E 262 206 -56 1.270
AsF5 Arsenic pentafluoride 1 A1' 734 572 -162 1.284
AsF5 Arsenic pentafluoride 4 A2" 400 324 -76 1.236
AsF5 Arsenic pentafluoride 6 E' 372 292 -80 1.273
AsF5 Arsenic pentafluoride 8 E" 386 304 -82 1.270
BrF3 Bromine trifluoride 3 A1 242 162 -80 1.492
BrF3 Bromine trifluoride 6 B2 350 255 -95 1.375
HSO3F Fluorosulfonic acid 2 A 1486 1124 -362 1.322
HSO3F Fluorosulfonic acid 3 A 1243 897 -346 1.386
HSO3F Fluorosulfonic acid 4 A 1150 808 -342 1.424
HSO3F Fluorosulfonic acid 5 A 896 625 -271 1.433
HSO3F Fluorosulfonic acid 6 A 823 583 -240 1.412
HSO3F Fluorosulfonic acid 7 A 562 319 -243 1.763
HSO3F Fluorosulfonic acid 8 A 551 306 -245 1.803
HSO3F Fluorosulfonic acid 9 A 518 298 -220 1.737
HSO3F Fluorosulfonic acid 10 A 409 267 -142 1.532
HSO3F Fluorosulfonic acid 11 A 390 220 -170 1.770
HSO3F Fluorosulfonic acid 12 A 266 153 -113 1.736
BrF5 bromine pentafluoride 1 A1 683 531 -152 1.286
BrF5 bromine pentafluoride 2 A1 587 472 -115 1.244
BrF5 bromine pentafluoride 3 A1 369 247 -122 1.493
BrF5 bromine pentafluoride 4 B1 312 220 -92 1.416
BrF5 bromine pentafluoride 8 E 415 272 -143 1.524
BrF5 bromine pentafluoride 9 E 237 166 -71 1.426
CaBr2 Calcium dibromide 3 Πu 72 49 -23 1.456
PBr3 Phosphorus tribromide 2 A1 162 126 -36 1.281
PBr3 Phosphorus tribromide 4 E 116 88 -28 1.317
ClF3 Chlorine trifluoride 1 A1 752 609 -143 1.235
ClF3 Chlorine trifluoride 3 A1 328 179 -149 1.829
ClF3 Chlorine trifluoride 4 B1 328 225 -103 1.459
ClF3 Chlorine trifluoride 6 B2 442 277 -165 1.597
SO2Cl2 Sulfuryl chloride 1 A1 1205 793 -412 1.519
SO2Cl2 Sulfuryl chloride 2 A1 577 384 -193 1.502
SO2Cl2 Sulfuryl chloride 3 A1 408 252 -156 1.617
SO2Cl2 Sulfuryl chloride 4 A1 218 122 -96 1.787
SO2Cl2 Sulfuryl chloride 5 A2 282 166 -116 1.700
SO2Cl2 Sulfuryl chloride 6 B1 586 403 -183 1.453
SO2Cl2 Sulfuryl chloride 7 B1 388 232 -156 1.670
SO2Cl2 Sulfuryl chloride 8 B2 1434 900 -534 1.593
SO2Cl2 Sulfuryl chloride 9 B2 362 219 -143 1.652
CaBr Calcium monobromide 1 Σ 284 220 -64 1.289
N2O Nitrous oxide 3 Π 589 425 -164 1.385
ClSSCl Disulfur dichloride 1 A 546 439 -107 1.245
ClSSCl Disulfur dichloride 3 A 202 152 -50 1.330
ClSSCl Disulfur dichloride 4 torsion A 95 73 -22 1.301
ClSSCl Disulfur dichloride 6 B 244 177 -67 1.375
SiHCl3 Trichlorosilane 2 A1 499 401 -98 1.244
SiHCl3 Trichlorosilane 3 A1 254 202 -52 1.257
SiHCl3 Trichlorosilane 6 E 176 138 -38 1.271
Cl3PO Phosphoryl chloride 1 A1 1322 978 -344 1.352
Cl3PO Phosphoryl chloride 2 A1 481 357 -124 1.347
Cl3PO Phosphoryl chloride 3 A1 266 187 -79 1.421
Cl3PO Phosphoryl chloride 4 E 590 452 -138 1.306
Cl3PO Phosphoryl chloride 5 E 333 233 -100 1.426
Cl3PO Phosphoryl chloride 6 E 187 128 -59 1.459
SbCl3 Antimony Trichloride 2 A1 153 124 -29 1.236
SiCl4 Silane, tetrachloro- 1 A1 424 331 -93 1.280
SiCl4 Silane, tetrachloro- 2 E 150 114 -36 1.315
SiCl4 Silane, tetrachloro- 4 T2 221 175 -46 1.261
PCl5 Phosphorus pentachloride 1 A1' 394 295 -99 1.333
PCl5 Phosphorus pentachloride 3 A2" 465 374 -91 1.243
PCl5 Phosphorus pentachloride 4 A2" 299 221 -78 1.350
PCl5 Phosphorus pentachloride 5 E' 592 444 -148 1.333
PCl5 Phosphorus pentachloride 6 E' 273 194 -79 1.410
PCl5 Phosphorus pentachloride 7 E' 100 61 -39 1.644
PCl5 Phosphorus pentachloride 8 E" 282 188 -94 1.500
GeCl4 Germanium Tetrachloride 1 A1 396 315 -81 1.257
GeCl4 Germanium Tetrachloride 2 E 134 104 -30 1.286
OClO- Chlorine dioxide anion 1 A1 790 553 -237 1.429
OClO- Chlorine dioxide anion 2 A1 418 231 -187 1.812
OClO- Chlorine dioxide anion 3 B2 823 588 -235 1.401
OClO Chlorine dioxide 1 A1 946 670 -276 1.412
OClO Chlorine dioxide 2 A1 448 271 -176 1.649
OClO Chlorine dioxide 3 B2 1110 696 -414 1.595
GeCl2 Germanium dichloride 2 A1 160 126 -34 1.271
NO2+ Nitrogen dioxide cation 3 Πu 639 456 -183 1.401
BCl3+ Boron Trichloride cation 3 E' 1104 694 -410 1.591
S8 Octasulfur 2 A1 218 168 -50 1.296
S8 Octasulfur 3 B1 411 319 -92 1.289
S8 Octasulfur 4 B2 243 189 -54 1.284
S8 Octasulfur 6 E1 191 151 -40 1.265
S8 Octasulfur 8 E2 152 115 -37 1.319
S8 Octasulfur 10 E3 437 354 -83 1.234
S8 Octasulfur 11 E3 248 192 -56 1.292
N2O4 Dinitrogen tetroxide 9 B2u 265 210 -55 1.260
N2O3 Dinitrogen trioxide 9 torsion A" 63 124 61 0.508
SCl2 Sulfur dichloride 2 A1 208 150 -58 1.385
SCl2 Sulfur dichloride 3 B2 535 426 -109 1.254
SF5 Sulfur pentafluoride 1 A1 892 692 -200 1.289
SF5 Sulfur pentafluoride 2 A1 633 479 -154 1.322
SF5 Sulfur pentafluoride 3 A1 554 249 -305 2.224
SF5 Sulfur pentafluoride 7 E 818 612 -206 1.337
SF5 Sulfur pentafluoride 8 E 525 272 -253 1.928
SF5 Sulfur pentafluoride 9 E 387 189 -198 2.047
C3O Tricarbon monoxide 5 Π 109 266 157 0.411
SiF silicon monofluoride 1 Σ 848 676 -172 1.255
SiC2 Silicon dicarbide 2 A1 841 675 -165 1.245
SiC2 Silicon dicarbide 3 B2 196 -318 -514 -0.618
C3 carbon trimer 3 Πu 63 357 294 0.177
MgOH magnesium hydroxide 3 torsion Π 188 405 217 0.464
PO2 Phosphorus dioxide 1 A1 1076 809 -267 1.330
PO2 Phosphorus dioxide 2 A1 397 306 -91 1.298
PO2 Phosphorus dioxide 3 B2 1328 770 -557 1.723
CaOH Calcium monohydroxide 3 Π 353 593 240 0.596
C4 Carbon tetramer 4 Πg 323 555 232 0.582
S3- Sulfur trimer anion 3 B2 594 459 -136 1.296
S3 Sulfur trimer 2 A1 281 478 197 0.588
P2H4 Diphosphine 7 A 169 134 -35 1.265
PI3 Phosphorus triiodide 4 E 79 63 -16 1.246
Fe(CO)5 Iron pentacarbonyl 15 E' 74 47 -27 1.581
H2S2 Disulfane 4 torsion A 417 328 -89 1.273
SeF4 Selenium tetrafluoride 1 A1 747 596 -151 1.253
SeF4 Selenium tetrafluoride 3 A1 361 266 -95 1.359
SeF4 Selenium tetrafluoride 4 A1 156 98 -58 1.588
SeF4 Selenium tetrafluoride 7 B1 250 192 -58 1.305
SeF4 Selenium tetrafluoride 9 B2 409 304 -105 1.344
SiHF3 trifluorosilane 2 A1 858 695 -163 1.235
SiHF3 trifluorosilane 3 A1 425 332 -93 1.281
SiHF3 trifluorosilane 6 E 306 233 -73 1.312
F3PO Phosphoryl fluoride 1 A1 1417 1060 -357 1.337
F3PO Phosphoryl fluoride 2 A1 873 632 -241 1.381
F3PO Phosphoryl fluoride 3 A1 472 330 -142 1.432
F3PO Phosphoryl fluoride 4 E 991 757 -234 1.308
F3PO Phosphoryl fluoride 5 E 482 312 -170 1.546
F3PO Phosphoryl fluoride 6 E 336 219 -117 1.533
AlFCl2 Aluminum dichloride fluoride 2 A1 450 363 -87 1.239
ND3 Ammonia-d3 2 A1 748 434 -314 1.722
SiCl2 Dichlorosilylene 1 A1 522 422 -99 1.235
SiCl2 Dichlorosilylene 2 A1 201 148 -52 1.352
AlCl Aluminum monochloride 1 Σ 478 382 -96 1.252
FSSF Difluorodisulfane 2 A 615 455 -160 1.353
FSSF Difluorodisulfane 3 A 301 197 -104 1.527
FSSF Difluorodisulfane 4 torsion A 183 135 -48 1.355
FSSF Difluorodisulfane 6 B 320 226 -94 1.413
XeF2 Xenon difluoride 3 Πu 213 171 -42 1.247
XeF4 Xenon tetrafluoride 1 A1g 554 433 -121 1.279
XeF4 Xenon tetrafluoride 2 A2u 291 213 -78 1.363
XeF4 Xenon tetrafluoride 3 B1g 524 412 -112 1.270
XeF4 Xenon tetrafluoride 4 B2g 218 154 -64 1.413
XeF4 Xenon tetrafluoride 5 B2u 216 127 -89 1.701
XeF4 Xenon tetrafluoride 7 Eu 161 111 -50 1.454
KrF2 Krypton difluoride 3 Πu 235 175 -60 1.343
SF5Cl sulfur chloropentafluoride 1 A1 851 685 -167 1.243
SF5Cl sulfur chloropentafluoride 2 A1 705 516 -189 1.366
SF5Cl sulfur chloropentafluoride 3 A1 603 401 -202 1.504
SF5Cl sulfur chloropentafluoride 4 A1 404 279 -125 1.449
SF5Cl sulfur chloropentafluoride 5 B1 504 295 -209 1.711
SF5Cl sulfur chloropentafluoride 6 B2 622 499 -124 1.248
SF5Cl sulfur chloropentafluoride 9 E 592 347 -245 1.706
SF5Cl sulfur chloropentafluoride 10 E 441 263 -178 1.674
SF5Cl sulfur chloropentafluoride 11 E 273 164 -109 1.661
SF2 sulfur difluoride 2 A1 355 243 -112 1.461
AlF2Cl Aluminum chloride difluoride 6 B2 200 162 -38 1.236
HPO Hydrogen phosphorus oxide 2 A' 1188 954 -234 1.246
SiH2F2 difluorosilane 3 A1 870 706 -164 1.232
SiH2F2 difluorosilane 4 A1 323 246 -77 1.311
SO Sulfur monoxide 1 Σ 1138 923 -215 1.233
H3PO Phosphine oxide 3 A1 1144 864 -280 1.324
H3PO Phosphine oxide 6 E 853 692 -161 1.232
HSSSH trisulfane 5 A' 240 157 -83 1.524
PF2 Phosphorus difluoride 2 A1 366 260 -106 1.410
PF2 Phosphorus difluoride 3 B2 848 684 -164 1.240
PF2+ Phosphorus difluoride cation 1 A1 1012 773 -239 1.309
PF2+ Phosphorus difluoride cation 3 B2 1049 781 -268 1.343
HOClO Chlorous acid 3 A 978 699 -279 1.400
HSiCl Chlorosilylene 3 A' 523 419 -104 1.247
SiCl Clorosilylidyne 1 Σ 531 424 -108 1.254
H3O+ hydronium cation 2 A1 954 605 -349 1.577
SeCl2 Selenium Dichloride 2 A1 153 121 -32 1.262
HS2 Thiosulfeno radical 3 A' 596 476 -120 1.251
ClONO2 Chlorine nitrate 7 A' 273 210 -64 1.304
IO Iodine monoxide 1 Σ 681 550 -131 1.238
SiBr+ Silicon monobromide cation 1 Σ 532 430 -103 1.239
SiF3 Silicon trifluoride radical 1 A1 835 659 -176 1.267
SiF3 Silicon trifluoride radical 2 A1 406 308 -98 1.317
SiF3 Silicon trifluoride radical 3 E 959 776 -183 1.235
SiF3 Silicon trifluoride radical 4 E 290 214 -76 1.358
GeF Germanium monofluoride 1 Σ 809 569 -240 1.421
SCl sulfur monochloride 1 Σ 577 467 -110 1.235
PF phosphorus monofluoride 1 Σ 838 680 -157 1.231
PF+ phosphorus monofluoride cation 1 Σ 1043 791 -252 1.318
PCl phosphorus chloride 1 Σ 547 443 -104 1.235
ClOO chloroperoxy radical 2 A' 414 190 -224 2.176
ClOO chloroperoxy radical 3 A' 201 90 -112 2.241
B4H10 Tetraborane(10) 10 A1 827 659 -168 1.256
B4H10 Tetraborane(10) 11 A1 785 506 -279 1.552
B4H10 Tetraborane(10) 12 A1 559 208 -351 2.684
B4H10 Tetraborane(10) 19 A2 662 390 -272 1.698
FSN Thiazyl fluoride 1 A' 1372 1086 -286 1.264
FSN Thiazyl fluoride 3 A' 366 277 -89 1.323
BH3PH3 borane phosphine 5 A1 572 383 -189 1.493
BH3PH3 borane phosphine 12 E 447 351 -96 1.273
B5H9 pentaborane9 13 B1 240 608 368 0.395
B5H9 pentaborane9 16 B2 1036 765 -271 1.354
B5H9 pentaborane9 18 B2 600 407 -193 1.474
B5H9 pentaborane9 22 E 1409 1046 -363 1.347
CaS Calcium sulfide 1 Σ 459 347 -112 1.321
SSO Disulfur monoxide 1 A' 1166 856 -311 1.363
SSO Disulfur monoxide 2 A' 679 527 -152 1.290
SSO Disulfur monoxide 3 A' 380 278 -102 1.369
OBrO Bromine dioxide radical 1 A1 799 626 -173 1.277
OBrO Bromine dioxide radical 2 A1 312 224 -88 1.392
OBrO Bromine dioxide radical 3 B2 849 595 -253 1.425
OPCl Phosphorus oxychloride 1 A' 1263 1013 -250 1.247
OPCl Phosphorus oxychloride 3 A' 492 237 -255 2.077
H3AlO3 Aluminum hydroxide 8 E' 655 366 -289 1.789
SeBr2 Selenium dibromide 2 A1 105 84 -21 1.252
S2N2 Disulfur dinitride 1 Ag 913 740 -173 1.234
S2N2 Disulfur dinitride 2 Ag 632 508 -124 1.244
S2N2 Disulfur dinitride 4 B2u 790 524 -266 1.508
S2N2 Disulfur dinitride 6 B3u 474 297 -176 1.593
H2OH2O water dimer 7 A' 143 233 90 0.613
H2OH2O water dimer 8 A' 103 181 78 0.568
H2OH2O water dimer 10 A" 523 790 267 0.662
H2OH2O water dimer 11 A" 108 176 68 0.615
H2OH2O water dimer 12 A" 88 131 43 0.669
H2POH Phosphinous acid 6 A' 797 638 -159 1.249
H2POH Phosphinous acid 9 A" 375 233 -143 1.614
Mg2 Magnesium diatomic 1 Σg 48 36 -12 1.333
ClOF3 Chlorine trifluoride oxide 1 A' 1222 775 -447 1.578
ClOF3 Chlorine trifluoride oxide 2 A' 694 515 -179 1.347
ClOF3 Chlorine trifluoride oxide 3 A' 489 394 -95 1.242
ClOF3 Chlorine trifluoride oxide 4 A' 482 271 -211 1.780
ClOF3 Chlorine trifluoride oxide 5 A' 319 176 -143 1.817
ClOF3 Chlorine trifluoride oxide 6 A' 224 115 -109 1.954
ClOF3 Chlorine trifluoride oxide 8 A" 499 291 -208 1.715
ClOF3 Chlorine trifluoride oxide 9 A" 412 233 -179 1.768
CHFCl Chlorofluoromethyl radical 6 A 540 353 -187 1.531
ClS2 Sulfur chloride 1 A' 662 526 -136 1.259
ClS2 Sulfur chloride 2 A' 450 356 -94 1.264
ClS2 Sulfur chloride 3 A' 196 159 -37 1.232
ZnCH3 Zinc monomethyl 6 E 315 601 286 0.524
H2CNCN cyanamide, methylene 3 A' 2208 2971 763 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2114 493 0.767
HSiF fluorosilylene 3 A' 838 678 -160 1.236
ClSO Sulfur chloride oxide 1 A' 1163 853 -310 1.363
C2H3NO Nitrosoethylene 11 A' 490 330 -160 1.483
SNO Nitrogen oxide sulfide 3 A' 792 455 -337 1.740
ONNO NO dimer 2 A1 239 387 148 0.619
ONNO NO dimer 3 A1 135 254 119 0.530
ONNO NO dimer 4 torsion A2 117 181 64 0.646
ONNO NO dimer 6 B2 429 639 210 0.671
INO Nitrosyl iodide 2 A' 216 484 268 0.446
INO Nitrosyl iodide 3 A' 470 243 -227 1.938
SSCl2 Thiothionyl chloride 1 A' 699 557 -142 1.256
AlNC Aluminum isocyanide 3 Π 100 216 116 0.463
SFCl Sulfur chloride fluoride 2 A' 552 447 -105 1.234
SFCl Sulfur chloride fluoride 3 A' 277 195 -82 1.423
ClONO chlorine nitrite 5 A' 270 175 -95 1.545
HSO3 Hydroxysulfonyl radical 2 A 1309 1062 -247 1.232
HSO3 Hydroxysulfonyl radical 3 A 1296 823 -473 1.574
HSO3 Hydroxysulfonyl radical 4 A 1097 589 -509 1.864
HSO3 Hydroxysulfonyl radical 5 A 759 472 -288 1.610
HSO3 Hydroxysulfonyl radical 6 A 538 324 -214 1.662
NSO sulfinyl amidogen 1 A' 1202 783 -419 1.536
NSO sulfinyl amidogen 2 A' 1010 562 -448 1.798