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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
C3H4O2 β–Propiolactone 21 A" 113 178 65 0.637
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
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
CHONH2 formamide 12 torsion A" 289 513 225 0.562
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
SiCl3CH3 methyltrichlorosilane 4 A1 458 372 -86 1.230
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
C3H6O 2-Propen-1-ol 24 A 188 105 -84 1.799
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
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
C4H6O2 2,3-Butanedione 21 torsion Bg 240 86 -154 2.806
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 973 -418 1.429
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
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
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
CaO Calcium monoxide 1 Σ 723 541 -181 1.335
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
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
C4H6 Methylenecyclopropane 17 B1 360 287 -73 1.253
CH2Cl chloromethyl radical 4 B1 402 183 -219 2.199
HCP+ Phosphaethyne cation 2 Σ 1282 1033 -249 1.241
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
N2O3 Dinitrogen trioxide 9 torsion A" 63 134 71 0.471
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
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
ND3 Ammonia-d3 2 A1 748 318 -430 2.353
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
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 343 -80 1.234
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
H3PO Phosphine oxide 3 A1 1144 916 -227 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
PF2+ Phosphorus difluoride cation 1 A1 1012 803 -210 1.261
PF2+ Phosphorus difluoride cation 3 B2 1049 826 -223 1.270
HOClO Chlorous acid 3 A 978 756 -222 1.294
HOClO Chlorous acid 4 A 592 465 -126 1.271
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
GeF Germanium monofluoride 1 Σ 809 641 -168 1.262
SCl sulfur monochloride 1 Σ 577 468 -109 1.233
PF+ phosphorus monofluoride cation 1 Σ 1043 833 -211 1.253
AsCl Arsenic monochloride 1 Σ 439 351 -88 1.249
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
FSN Thiazyl fluoride 1 A' 1372 1091 -281 1.258
FSN Thiazyl fluoride 3 A' 366 282 -84 1.298
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
H2POH Phosphinous acid 6 A' 797 650 -147 1.227
H2POH Phosphinous acid 9 A" 375 210 -165 1.789
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
SSCl2 Thiothionyl chloride 1 A' 699 561 -138 1.247
SSCl2 Thiothionyl chloride 2 A' 403 320 -83 1.260
AlNC Aluminum isocyanide 3 Π 100 160 60 0.627
SOH+ Sulfur Monoxide, protonated 2 A' 1150 933 -217 1.233
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