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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 PBEPBE/6-31G
Calculated values were scaled by 0.9862.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3CONH2 Acetamide 20 A 259 420 161 0.617
CH3COOH Acetic acid 18 torsion A" 93 62 -31 1.494
CH3OH Methyl alcohol 12 torsion A" 200 345 145 0.580
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 812 -194 1.239
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 532 -140 1.262
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 286 -96 1.335
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 233 -75 1.320
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 554 -141 1.254
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 220 -113 1.511
C2H6O2S Dimethyl sulfone 6 A1 1013 806 -207 1.256
C2H6O2S Dimethyl sulfone 7 A1 703 527 -176 1.334
C2H6O2S Dimethyl sulfone 8 A1 496 340 -156 1.459
C2H6O2S Dimethyl sulfone 9 A1 294 205 -89 1.435
C2H6O2S Dimethyl sulfone 13 A2 326 191 -135 1.709
C2H6O2S Dimethyl sulfone 17 B1 1269 1039 -230 1.221
C2H6O2S Dimethyl sulfone 19 B1 396 260 -136 1.524
C2H6O2S Dimethyl sulfone 20 B1 262 154 -108 1.706
C2H6O2S Dimethyl sulfone 26 B2 771 598 -173 1.290
C2H6O2S Dimethyl sulfone 27 B2 465 293 -172 1.587
C2H4+ Ethylene cation 4 torsion Au 84 -626 -710 -0.134
CH3NH2 methyl amine 9 A' 780 562 -218 1.387
HCN+ hydrogen cyanide cation 3 Π 760 1161 401 0.655
CH3CH2NH2 Ethylamine 13 A' 773 603 -170 1.282
HNCO Isocyanic acid 4 A' 777 579 -198 1.342
HNCO Isocyanic acid 6 A" 656 531 -125 1.236
CH3SCH3+ dimethyl sulfide cation 15 B1 172 75 -97 2.302
CH3COCl Acetyl Chloride 15 torsion A" 166 125 -41 1.332
C2F6 hexafluoroethane 4 torsion A1u 68 51 -17 1.321
C3F8 perfluoropropane 13 A2 276 205 -71 1.345
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 55 -20 1.367
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 97 -25 1.261
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 74 -17 1.225
CH3CH2CH2CH3 Butane 5 Ag 1442 417 -1025 3.457
CH3CH2CH2CH3 Butane 8 Ag 1151 825 -326 1.395
CH3CH2CH2CH3 Butane 36 Bu 271 3021 2750 0.090
CH2ClCHO chloroacetaldehyde 15 torsion A 27 52 25 0.521
CH2ClCHO chloroacetaldehyde 15 A" 59 161 102 0.367
CH3OCHO methyl formate 18 torsion A" 130 63 -67 2.052
C3H6O 2-Propen-1-ol 24 A 188 105 -84 1.799
SiCl3CH3 methyltrichlorosilane 4 A1 458 372 -86 1.230
CHONH2 formamide 12 torsion A" 289 513 225 0.562
C4H10O Ethoxy ethane 12 A1 240 182 -58 1.315
C4H10O Ethoxy ethane 20 A2 137 103 -34 1.335
C4H10O Ethoxy ethane 28 B1 126 99 -27 1.278
C3H4O2 β–Propiolactone 21 A" 113 178 65 0.637
C3F6 hexafluoropropene 13 A' 289 235 -54 1.229
C3F6 hexafluoropropene 21 A" 60 2 -58 24.345
C4H8O2 1,4-Dioxane 19 Au 288 232 -56 1.241
CO2 Carbon dioxide 3 Πu 667 532 -135 1.253
C2Cl4 Tetrachloroethylene 4 Au 110 90 -20 1.225
C5H8 Cyclopentene 18 torsion A' 254 124 -130 2.041
C3H3NO Isoxazole 13 A' 857 683 -174 1.254
C2H2N2O Furazan 15 B2 888 527 -361 1.685
C2H4O3 trioxolane124 21 B 193 151 -42 1.275
C2H2N4 sym-tetrazine 5 Au 335 272 -63 1.231
C2H2N4 sym-tetrazine 18 B3u 254 77 -177 3.282
N2H4 Hydrazine 12 B 966 528 -438 1.831
F2CCCF2 tetrafluoroallene 4 B1 165 135 -30 1.222
C5H12 Propane, 2,2-dimethyl- 12 T1 203 309 106 0.657
C2H3NO3 Oxamic acid 3 A' 2600 3425 825 0.759
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.265
C2H3NO3 Oxamic acid 16 A" 984 775 -209 1.270
C2H3NO3 Oxamic acid 17 A" 815 666 -149 1.223
C2H3NO3 Oxamic acid 21 A" 162 84 -78 1.927
C3O2 Carbon suboxide 7 Πu 61 142 81 0.431
CH3OC2H5 Ethane, methoxy- 29 A" 248 202 -46 1.229
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 695 -2384 4.430
C5H8 1,4-Pentadiene 16 A 137 292 155 0.469
P(CH3)3 trimethylphosphine 22 E 259 182 -77 1.421
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 176 -51 1.287
CH3ONO Methyl nitrite 9 A' 627 496 -131 1.264
CH3ONO Methyl nitrite 15 torsion A" 186 87 -99 2.136
CH3SSCH3 Disulfide, dimethyl 10 A 509 414 -95 1.229
CH3SSCH3 Disulfide, dimethyl 11 A 240 192 -48 1.249
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 79 -38 1.473
CH3SSCH3 Disulfide, dimethyl 23 B 274 216 -58 1.267
C6H6 Benzvalene 10 A1 996 750 -246 1.327
H2CS- thioformaldehyde anion 4 B1 450 156 -294 2.880
GeO2 Germanium dioxide 3 Πu 196 124 -71 1.575
LiOH lithium hydroxide 3 Π 257 402 145 0.638
SiF2 Silicon difluoride 2 A1 345 266 -79 1.298
SiF2 Silicon difluoride 2 A1 278 212 -66 1.309
SiF2+ Silicon difluoride cation 2 A1 350 226 -124 1.552
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.674
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.316
CCl2 dichloromethylene 2 A1 335 270 -66 1.244
CCl2 dichloromethylene 3 B2 758 588 -170 1.289
CaO Calcium monoxide 1 Σ 723 541 -181 1.335
C3H6O Oxetane 7 A1 1018 831 -187 1.225
C3H6O Oxetane 18 B1 90 53 -36 1.680
C3H6O Oxetane 23 B2 1228 957 -271 1.283
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 973 -418 1.429
C4H6O2 2,3-Butanedione 21 torsion Bg 240 86 -154 2.806
CFCl chlorofluoromethylene 3 A' 447 352 -95 1.269
CFCl2 dichlorofluoromethyl radical 2 A' 747 533 -214 1.402
FCO+ Carbonyl fluoride cation 3 Π 650 476 -174 1.365
HCCl Chloromethylene 3 A' 812 664 -148 1.223
C2H Ethynyl radical 3 torsion Π 372 -142 -514 -2.615
CH3OO methylperoxy radical 12 torsion A" 170 122 -48 1.395
CF2 Difluoromethylene 2 A1 667 540 -127 1.235
SF6 Sulfur Hexafluoride 1 A1g 774 564 -210 1.372
SF6 Sulfur Hexafluoride 4 T1u 616 363 -253 1.697
SF6 Sulfur Hexafluoride 5 T2g 525 304 -221 1.726
SF6 Sulfur Hexafluoride 6 T2u 347 197 -150 1.759
CH2OH Hydroxymethyl radical 9 torsion A 234 385 151 0.608
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 879 -257 1.292
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 157 -107 1.679
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 106 -252 3.381
HCCN cyanomethylene 5 Π 129 -149 -278 -0.866
SO2F2 Sulfuryl fluoride 1 A1 1269 901 -368 1.408
SO2F2 Sulfuryl fluoride 2 A1 848 615 -233 1.379
SO2F2 Sulfuryl fluoride 3 A1 544 333 -211 1.635
SO2F2 Sulfuryl fluoride 4 A1 385 202 -183 1.909
SO2F2 Sulfuryl fluoride 5 A2 388 215 -173 1.807
SO2F2 Sulfuryl fluoride 6 B1 885 666 -219 1.329
SO2F2 Sulfuryl fluoride 7 B1 539 307 -232 1.753
SO2F2 Sulfuryl fluoride 8 B2 1502 1034 -468 1.453
SO2F2 Sulfuryl fluoride 9 B2 553 319 -234 1.732
HNCS Isothiocyanic acid 4 A' 615 459 -156 1.339
HNCS Isothiocyanic acid 6 A" 539 420 -119 1.282
CH3SO2NH2 methanesulfonamide 10 A' 778 593 -185 1.313
CH3SO2NH2 methanesulfonamide 11 A' 689 483 -206 1.425
CH3SO2NH2 methanesulfonamide 12 A' 533 341 -192 1.561
CH3SO2NH2 methanesulfonamide 13 A' 493 299 -194 1.648
CH3SO2NH2 methanesulfonamide 14 A' 318 209 -109 1.519
CH3SO2NH2 methanesulfonamide 21 A" 429 270 -159 1.590
CHCl2 dichloromethyl radical 4 A' 190 278 88 0.682
SiH2Cl2 dichlorosilane 4 A1 188 152 -36 1.234
CBr2 dibromomethylene 3 B2 660 512 -148 1.288
CH2Cl chloromethyl radical 4 B1 402 183 -219 2.199
HCP+ Phosphaethyne cation 2 Σ 1282 1033 -249 1.241
C4H6 Methylenecyclopropane 17 B1 360 287 -73 1.253
SeO2 Selenium dioxide 2 A1 373 299 -74 1.247
SO2 Sulfur dioxide 1 A1 1151 848 -303 1.358
SO2 Sulfur dioxide 2 A1 518 365 -153 1.418
SO2 Sulfur dioxide 3 B2 1362 942 -420 1.446
SO3 Sulfur trioxide 1 A1' 1065 744 -321 1.432
SO3 Sulfur trioxide 2 A2" 498 278 -220 1.794
SO3 Sulfur trioxide 3 E' 1391 955 -436 1.456
SO3 Sulfur trioxide 4 E' 530 336 -194 1.579
HClO4 perchloric acid 2 A' 1307 931 -376 1.404
HClO4 perchloric acid 3 A' 1180 762 -418 1.548
HClO4 perchloric acid 4 A' 1038 659 -379 1.575
HClO4 perchloric acid 5 A' 711 438 -273 1.623
HClO4 perchloric acid 6 A' 569 294 -275 1.933
HClO4 perchloric acid 7 A' 548 275 -273 1.992
HClO4 perchloric acid 8 A' 405 178 -227 2.281
HClO4 perchloric acid 9 A" 1242 765 -477 1.624
HClO4 perchloric acid 10 A" 576 294 -282 1.957
HClO4 perchloric acid 11 A" 408 190 -218 2.145
HClO4 perchloric acid 12 A" 191 -74 -265 -2.574
ClFO3 Perchloryl fluoride 1 A1 1061 672 -389 1.579
ClFO3 Perchloryl fluoride 2 A1 715 481 -234 1.487
ClFO3 Perchloryl fluoride 3 A1 549 279 -270 1.965
ClFO3 Perchloryl fluoride 4 E 1315 779 -536 1.688
ClFO3 Perchloryl fluoride 5 E 589 298 -291 1.975
ClFO3 Perchloryl fluoride 6 E 405 179 -226 2.261
SiO2 silicon dioxide 3 Πu 273 171 -102 1.595
BF3+ boron trifluoride cation 5 B2 1791 992 -799 1.805
PF5 Phosphorus pentafluoride 1 A1' 816 628 -188 1.299
PF5 Phosphorus pentafluoride 4 A2" 575 403 -172 1.428
PF5 Phosphorus pentafluoride 6 E' 533 370 -163 1.440
PF5 Phosphorus pentafluoride 7 torsion E' 174 134 -40 1.296
PF5 Phosphorus pentafluoride 8 E" 520 345 -175 1.509
NH3 Ammonia 2 torsion A1 950 416 -534 2.282
H2SO4 Sulfuric acid 3 A 1136 864 -272 1.315
H2SO4 Sulfuric acid 4 A 831 563 -268 1.476
H2SO4 Sulfuric acid 5 A 548 334 -214 1.639
H2SO4 Sulfuric acid 6 A 422 272 -150 1.552
H2SO4 Sulfuric acid 7 A 379 193 -186 1.963
H2SO4 Sulfuric acid 8 A 224 124 -100 1.803
H2SO4 Sulfuric acid 10 B 1452 1146 -307 1.268
H2SO4 Sulfuric acid 12 B 882 624 -258 1.414
H2SO4 Sulfuric acid 13 B 558 317 -241 1.760
H2SO4 Sulfuric acid 14 B 506 296 -210 1.709
H2SO4 Sulfuric acid 15 torsion B 288 169 -118 1.699
H2SO4 Sulfuric acid 15 torsion B 288 169 -118 1.699
SOCl2 thionyl chloride 1 A' 1251 947 -304 1.321
SOCl2 thionyl chloride 2 A' 492 358 -134 1.374
SOCl2 thionyl chloride 3 A' 344 230 -114 1.498
SOCl2 thionyl chloride 4 A' 194 111 -83 1.742
SOCl2 thionyl chloride 5 A" 455 353 -102 1.288
SOCl2 thionyl chloride 6 A" 284 202 -82 1.407
PCl3 Phosphorus trichloride 1 A1 504 414 -90 1.218
PCl3 Phosphorus trichloride 2 A1 252 187 -65 1.348
PCl3 Phosphorus trichloride 4 E 198 135 -63 1.462
H2O2 Hydrogen peroxide 4 torsion A 371 62 -309 6.028
Cl2 Chlorine diatomic 1 Σg 554 454 -100 1.221
MgF2 Magnesium fluoride 3 Πu 165 109 -56 1.520
F2O Difluorine monoxide 2 A1 461 366 -95 1.260
F2SO Thionyl Fluoride 1 A' 1335 991 -344 1.347
F2SO Thionyl Fluoride 2 A' 808 638 -170 1.266
F2SO Thionyl Fluoride 3 A' 530 336 -195 1.579
F2SO Thionyl Fluoride 4 A' 378 195 -183 1.935
F2SO Thionyl Fluoride 6 A" 393 255 -138 1.542
GaF3 Gallium trifluoride 2 A2" 202 165 -37 1.223
NF3 Nitrogen trifluoride 2 A1 647 504 -143 1.284
NF3 Nitrogen trifluoride 4 E 492 370 -122 1.329
PF3 Phosphorus trifluoride 2 A1 487 335 -152 1.453
PF3 Phosphorus trifluoride 4 E 344 234 -110 1.468
SF4 Sulfur tetrafluoride 1 A1 892 678 -214 1.315
SF4 Sulfur tetrafluoride 3 A1 532 326 -206 1.630
SF4 Sulfur tetrafluoride 4 A1 228 92 -136 2.488
SF4 Sulfur tetrafluoride 5 A2 412 303 -109 1.358
SF4 Sulfur tetrafluoride 6 B1 865 701 -163 1.233
SF4 Sulfur tetrafluoride 7 B1 353 230 -123 1.535
SF4 Sulfur tetrafluoride 9 B2 475 338 -137 1.406
SiF4 Silicon tetrafluoride 1 A1 800 657 -143 1.217
SiF4 Silicon tetrafluoride 2 E 268 202 -66 1.325
SiF4 Silicon tetrafluoride 4 T2 389 306 -83 1.271
SeF6 Selenium hexafluoride 1 A1g 707 565 -142 1.250
SeF6 Selenium hexafluoride 4 T1u 437 306 -131 1.429
SeF6 Selenium hexafluoride 5 T2g 405 278 -127 1.457
SeF6 Selenium hexafluoride 6 T2u 264 173 -91 1.527
AsF3 Arsenic trifluoride 4 E 262 211 -51 1.239
AsF3 Arsenic trifluoride 4 E 262 211 -51 1.239
AsF5 Arsenic pentafluoride 6 E' 372 296 -76 1.256
AsF5 Arsenic pentafluoride 8 E" 386 308 -78 1.254
BeBr2 Beryllium bromide 3 Πu 207 341 134 0.608
BrF3 Bromine trifluoride 1 A1 675 508 -167 1.328
BrF3 Bromine trifluoride 2 A1 552 445 -107 1.242
BrF3 Bromine trifluoride 3 A1 242 129 -113 1.876
BrF3 Bromine trifluoride 4 B1 242 191 -51 1.268
BrF3 Bromine trifluoride 6 B2 350 221 -129 1.585
HSO3F Fluorosulfonic acid 2 A 1486 1123 -363 1.323
HSO3F Fluorosulfonic acid 3 A 1243 988 -255 1.258
HSO3F Fluorosulfonic acid 4 A 1150 881 -269 1.305
HSO3F Fluorosulfonic acid 5 A 896 646 -250 1.387
HSO3F Fluorosulfonic acid 6 A 823 586 -237 1.403
HSO3F Fluorosulfonic acid 7 A 562 333 -229 1.688
HSO3F Fluorosulfonic acid 8 A 551 312 -239 1.765
HSO3F Fluorosulfonic acid 9 A 518 309 -209 1.676
HSO3F Fluorosulfonic acid 10 A 409 260 -149 1.571
HSO3F Fluorosulfonic acid 11 A 390 200 -190 1.949
HSO3F Fluorosulfonic acid 12 A 266 145 -121 1.834
FNO3 Fluorine nitrate 7 A' 303 222 -81 1.362
BrF5 bromine pentafluoride 1 A1 683 504 -179 1.356
BrF5 bromine pentafluoride 2 A1 587 452 -135 1.299
BrF5 bromine pentafluoride 3 A1 369 212 -157 1.737
BrF5 bromine pentafluoride 4 B1 312 201 -111 1.551
BrF5 bromine pentafluoride 5 B2 535 433 -102 1.237
BrF5 bromine pentafluoride 8 E 415 256 -159 1.619
BrF5 bromine pentafluoride 9 E 237 138 -99 1.718
PBr3 Phosphorus tribromide 2 A1 162 129 -33 1.257
PBr3 Phosphorus tribromide 4 E 116 91 -25 1.277
ClF3 Chlorine trifluoride 1 A1 752 567 -185 1.327
ClF3 Chlorine trifluoride 3 A1 328 112 -216 2.917
ClF3 Chlorine trifluoride 5 B2 702 567 -135 1.237
ClF3 Chlorine trifluoride 6 B2 442 107 -335 4.113
Cl2O Dichlorine monoxide 2 A1 296 236 -60 1.254
Cl2O Dichlorine monoxide 3 B2 686 558 -128 1.230
SO2Cl2 Sulfuryl chloride 1 A1 1205 850 -355 1.418
SO2Cl2 Sulfuryl chloride 2 A1 577 384 -193 1.501
SO2Cl2 Sulfuryl chloride 3 A1 408 246 -162 1.661
SO2Cl2 Sulfuryl chloride 4 A1 218 113 -105 1.932
SO2Cl2 Sulfuryl chloride 5 A2 282 161 -121 1.747
SO2Cl2 Sulfuryl chloride 6 B1 586 384 -202 1.525
SO2Cl2 Sulfuryl chloride 7 B1 388 226 -162 1.719
SO2Cl2 Sulfuryl chloride 8 B2 1434 993 -441 1.445
SO2Cl2 Sulfuryl chloride 9 B2 362 210 -152 1.725
N2O Nitrous oxide 3 Π 589 453 -136 1.300
SiHCl3 Trichlorosilane 3 A1 254 204 -50 1.244
SiHCl3 Trichlorosilane 6 E 176 141 -35 1.250
NCl3 nitrogen trichloride 2 A1 349 276 -73 1.263
NCl3 nitrogen trichloride 3 E 642 505 -137 1.270
NCl3 nitrogen trichloride 4 E 257 199 -58 1.293
Cl3PO Phosphoryl chloride 1 A1 1322 1027 -295 1.288
Cl3PO Phosphoryl chloride 2 A1 481 356 -125 1.351
Cl3PO Phosphoryl chloride 3 A1 266 190 -76 1.401
Cl3PO Phosphoryl chloride 4 E 590 443 -147 1.331
Cl3PO Phosphoryl chloride 5 E 333 236 -97 1.410
Cl3PO Phosphoryl chloride 6 E 187 131 -56 1.433
SiCl4 Silane, tetrachloro- 1 A1 424 342 -82 1.240
SiCl4 Silane, tetrachloro- 2 E 150 117 -33 1.287
SiCl4 Silane, tetrachloro- 4 T2 221 178 -43 1.239
PCl5 Phosphorus pentachloride 1 A1' 394 296 -98 1.330
PCl5 Phosphorus pentachloride 3 A2" 465 370 -95 1.257
PCl5 Phosphorus pentachloride 4 A2" 299 225 -74 1.328
PCl5 Phosphorus pentachloride 5 E' 592 443 -149 1.335
PCl5 Phosphorus pentachloride 6 E' 273 196 -77 1.390
PCl5 Phosphorus pentachloride 7 E' 100 60 -40 1.654
PCl5 Phosphorus pentachloride 8 E" 282 192 -90 1.471
O3 Ozone 3 B2 1042 826 -216 1.262
GeCl4 Germanium Tetrachloride 4 T2 172 138 -34 1.249
OClO- Chlorine dioxide anion 1 A1 790 556 -234 1.421
OClO- Chlorine dioxide anion 2 A1 418 242 -176 1.726
OClO- Chlorine dioxide anion 3 B2 823 618 -205 1.332
OClO Chlorine dioxide 1 A1 946 661 -285 1.431
OClO Chlorine dioxide 2 A1 448 278 -170 1.610
OClO Chlorine dioxide 3 B2 1110 682 -429 1.629
GeCl2 Germanium dichloride 2 A1 160 129 -31 1.243
NO2+ Nitrogen dioxide cation 3 Πu 639 462 -177 1.382
BCl3+ Boron Trichloride cation 3 E' 1104 798 -306 1.384
NHF2 difluoramine 4 A' 500 395 -105 1.267
N2O4 Dinitrogen tetroxide 9 B2u 265 174 -91 1.523
SCl2 Sulfur dichloride 1 A1 525 424 -101 1.239
SCl2 Sulfur dichloride 2 A1 208 147 -61 1.412
SCl2 Sulfur dichloride 3 B2 535 415 -120 1.291
SF5 Sulfur pentafluoride 1 A1 892 707 -184 1.260
SF5 Sulfur pentafluoride 2 A1 633 505 -128 1.252
SF5 Sulfur pentafluoride 3 A1 554 215 -338 2.570
SF5 Sulfur pentafluoride 7 E 818 670 -148 1.220
SF5 Sulfur pentafluoride 8 E 525 267 -257 1.963
SF5 Sulfur pentafluoride 9 E 387 186 -201 2.082
C3O Tricarbon monoxide 5 Π 109 188 79 0.581
SiC2 Silicon dicarbide 3 B2 196 -146 -343 -1.344
C3 carbon trimer 3 Πu 63 148 85 0.429
N2O3 Dinitrogen trioxide 9 torsion A" 63 134 71 0.471
C4 Carbon tetramer 4 Πg 323 -200 -523 -1.617
C4 Carbon tetramer 5 Πu 160 105 -55 1.529
ClOOCl Dichlorine dioxide 5 B 653 492 -161 1.329
S3- Sulfur trimer anion 3 B2 594 443 -151 1.340
S3 Sulfur trimer 2 A1 281 465 184 0.604
P2H4 Diphosphine 7 A 169 126 -43 1.341
H2S2 Disulfane 3 A 515 421 -94 1.223
SeF4 Selenium tetrafluoride 1 A1 747 606 -141 1.234
SeF4 Selenium tetrafluoride 3 A1 361 271 -90 1.330
SeF4 Selenium tetrafluoride 4 A1 156 84 -72 1.851
SeF4 Selenium tetrafluoride 7 B1 250 196 -54 1.277
SeF4 Selenium tetrafluoride 9 B2 409 303 -106 1.348
SiHF3 trifluorosilane 3 A1 425 339 -86 1.255
SiHF3 trifluorosilane 6 E 306 238 -68 1.287
F3PO Phosphoryl fluoride 1 A1 1417 1115 -302 1.270
F3PO Phosphoryl fluoride 2 A1 873 668 -205 1.306
F3PO Phosphoryl fluoride 3 A1 472 334 -138 1.415
F3PO Phosphoryl fluoride 4 E 991 809 -182 1.225
F3PO Phosphoryl fluoride 5 E 482 318 -164 1.516
F3PO Phosphoryl fluoride 6 E 336 218 -118 1.539
SiCl2 Dichlorosilylene 2 A1 201 148 -52 1.354
FSSF Difluorodisulfane 2 A 615 458 -157 1.343
FSSF Difluorodisulfane 3 A 301 200 -101 1.505
FSSF Difluorodisulfane 4 torsion A 183 136 -47 1.345
FSSF Difluorodisulfane 6 B 320 214 -106 1.494
KrF2 Krypton difluoride 1 Σg 449 367 -82 1.225
KrF2 Krypton difluoride 2 Σu 593 481 -111 1.231
KrF2 Krypton difluoride 3 Πu 235 157 -78 1.495
SF5Cl sulfur chloropentafluoride 2 A1 705 536 -169 1.315
SF5Cl sulfur chloropentafluoride 3 A1 603 387 -215 1.556
SF5Cl sulfur chloropentafluoride 4 A1 404 264 -140 1.530
SF5Cl sulfur chloropentafluoride 5 B1 504 290 -214 1.738
SF5Cl sulfur chloropentafluoride 9 E 592 338 -254 1.750
SF5Cl sulfur chloropentafluoride 10 E 441 253 -188 1.745
SF5Cl sulfur chloropentafluoride 11 E 273 151 -122 1.804
SF2 sulfur difluoride 2 A1 355 240 -115 1.481
HPO Hydrogen phosphorus oxide 2 A' 1188 948 -240 1.254
SiH2F2 difluorosilane 4 A1 323 260 -63 1.243
SO Sulfur monoxide 1 Σ 1138 912 -226 1.248
HSSSH trisulfane 8 B 480 379 -101 1.268
HSSSH trisulfane 5 A' 240 156 -84 1.543
HSSSH trisulfane 8 A" 480 381 -99 1.261
PF2 Phosphorus difluoride 2 A1 366 257 -109 1.426
H3O+ hydronium cation 2 A1 954 588 -367 1.624
ZnH2 Zinc hydride 3 Πu 633 479 -154 1.322
SBr2 Sulfur dibromide 1 A1 405 333 -72 1.218
PO Phosphorus monoxide 1 Σ 1220 991 -229 1.231
C2H4O4 Formic acid dimer 2 Ag 2949 2388 -561 1.235
HS2 Thiosulfeno radical 3 A' 596 474 -122 1.257
ClONO2 Chlorine nitrate 7 A' 273 189 -84 1.445
H2O3 Hydrogen trioxide 8 B 776 626 -151 1.241
SiF3 Silicon trifluoride radical 2 A1 406 309 -97 1.316
SiF3 Silicon trifluoride radical 4 E 290 217 -73 1.339
SCl sulfur monochloride 1 Σ 577 468 -109 1.233
PF+ phosphorus monofluoride cation 1 Σ 1043 833 -211 1.253
B4H10 Tetraborane(10) 10 A1 827 669 -158 1.236
B4H10 Tetraborane(10) 11 A1 785 580 -205 1.352
B4H10 Tetraborane(10) 12 A1 559 207 -352 2.697
B4H10 Tetraborane(10) 19 A2 662 404 -258 1.641
B4H10 Tetraborane(10) 36 B2 236 363 127 0.649
B5H9 pentaborane9 13 B1 240 620 380 0.387
B5H9 pentaborane9 16 B2 1036 770 -266 1.345
B5H9 pentaborane9 18 B2 600 460 -140 1.306
B5H9 pentaborane9 22 E 1409 1050 -359 1.342
CaS Calcium sulfide 1 Σ 459 340 -118 1.347
SSO Disulfur monoxide 1 A' 1166 863 -303 1.351
SSO Disulfur monoxide 2 A' 679 502 -177 1.353
SSO Disulfur monoxide 3 A' 380 272 -108 1.398
OBrO Bromine dioxide radical 1 A1 799 618 -181 1.294
OBrO Bromine dioxide radical 2 A1 312 238 -75 1.314
OBrO Bromine dioxide radical 3 B2 849 634 -215 1.339
OPCl Phosphorus oxychloride 1 A' 1263 1012 -251 1.248
OPCl Phosphorus oxychloride 3 A' 492 231 -261 2.134
BrOBr Bromine oxide 3 B2 629 514 -115 1.223
H3AlO3 Aluminum hydroxide 8 E' 655 482 -173 1.360
SeBr2 Selenium dibromide 2 A1 105 84 -21 1.247
S2 Sulfur diatomic 1 Σg 720 578 -142 1.246
S2N2 Disulfur dinitride 1 Ag 913 718 -195 1.272
S2N2 Disulfur dinitride 2 Ag 632 475 -157 1.330
S2N2 Disulfur dinitride 4 B2u 790 544 -246 1.452
S2N2 Disulfur dinitride 6 B3u 474 311 -163 1.524
Mg2 Magnesium diatomic 1 Σg 48 94 47 0.507
SF3 Sulfur trifluoride 1 A' 844 692 -152 1.220
CHFCl Chlorofluoromethyl radical 6 A 540 355 -185 1.521
ZnCH3 Zinc monomethyl 6 E 315 630 315 0.500
H2CNCN cyanamide, methylene 3 A' 2208 2989 781 0.739
H2CNCN cyanamide, methylene 4 A' 1621 2127 506 0.762
ClSO Sulfur chloride oxide 1 A' 1163 905 -258 1.285
C2H3NO Nitrosoethylene 11 A' 490 324 -166 1.511
SNO Nitrogen oxide sulfide 3 A' 792 469 -324 1.691
ONNO NO dimer 2 A1 239 396 156 0.605
ONNO NO dimer 3 A1 135 251 117 0.536
ONNO NO dimer 4 torsion A2 117 215 98 0.543
SFCl Sulfur chloride fluoride 2 A' 552 428 -124 1.289
SFCl Sulfur chloride fluoride 3 A' 277 186 -91 1.490
ClONO chlorine nitrite 5 A' 270 141 -129 1.912
BrOO Bromine dioxide 1 A' 1487 1184 -303 1.256
ZnCN Zinc monocyanide 3 Π 212 109 -103 1.952
HSO3 Hydroxysulfonyl radical 2 A 1309 1024 -285 1.278
HSO3 Hydroxysulfonyl radical 3 A 1296 772 -524 1.679
HSO3 Hydroxysulfonyl radical 4 A 1097 749 -348 1.464
HSO3 Hydroxysulfonyl radical 5 A 759 527 -232 1.440
HSO3 Hydroxysulfonyl radical 6 A 538 339 -199 1.587
ONONO Nitrosyl nitrite 6 B1 140 113 -27 1.241
NSO sulfinyl amidogen 1 A' 1202 839 -363 1.433
NSO sulfinyl amidogen 2 A' 1010 664 -346 1.522
NSO sulfinyl amidogen 3 A' 300 216 -84 1.388
SOH+ Sulfur Monoxide, protonated 2 A' 1150 933 -217 1.233
AlNC Aluminum isocyanide 3 Π 100 160 60 0.627
SSCl2 Thiothionyl chloride 1 A' 699 561 -138 1.247
SSCl2 Thiothionyl chloride 2 A' 403 320 -83 1.260
H2POH Phosphinous acid 6 A' 797 650 -147 1.227
H2POH Phosphinous acid 9 A" 375 210 -165 1.789
FSN Thiazyl fluoride 1 A' 1372 1091 -281 1.258
FSN Thiazyl fluoride 3 A' 366 282 -84 1.298
AsCl Arsenic monochloride 1 Σ 439 351 -88 1.249
GeF Germanium monofluoride 1 Σ 809 641 -168 1.262
HOClO Chlorous acid 3 A 978 756 -222 1.294
HOClO Chlorous acid 4 A 592 465 -126 1.271
PF2+ Phosphorus difluoride cation 1 A1 1012 803 -210 1.261
PF2+ Phosphorus difluoride cation 3 B2 1049 826 -223 1.270
H3PO Phosphine oxide 3 A1 1144 916 -227 1.248
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 343 -80 1.234
ND3 Ammonia-d3 2 A1 748 318 -430 2.353