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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 BLYP/6-31G
Calculated values were scaled by 0.9924.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CCl4 Carbon tetrachloride 3 T2 776 633 -143 1.226
C3H4O2 β–Propiolactone 21 A" 113 177 64 0.638
C4H10O Ethoxy ethane 12 A1 240 182 -58 1.317
C4H10O Ethoxy ethane 20 A2 137 98 -39 1.397
C4H10O Ethoxy ethane 28 B1 126 95 -31 1.320
CH3CONH2 Acetamide 20 A 259 421 162 0.614
CH3COOH Acetic acid 11 A' 657 541 -116 1.215
CH3COOH Acetic acid 18 torsion A" 93 66 -27 1.399
CH3OH Methyl alcohol 12 torsion A" 200 344 144 0.582
CHCl3 Chloroform 5 E 774 622 -152 1.244
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 785 -221 1.282
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 497 -175 1.353
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 279 -103 1.369
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 227 -81 1.358
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 517 -178 1.344
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 216 -117 1.544
C2H6O2S Dimethyl sulfone 6 A1 1013 779 -234 1.300
C2H6O2S Dimethyl sulfone 7 A1 703 490 -213 1.433
C2H6O2S Dimethyl sulfone 8 A1 496 330 -166 1.502
C2H6O2S Dimethyl sulfone 9 A1 294 198 -96 1.482
C2H6O2S Dimethyl sulfone 13 A2 326 187 -139 1.739
C2H6O2S Dimethyl sulfone 17 B1 1269 1021 -248 1.243
C2H6O2S Dimethyl sulfone 19 B1 396 254 -142 1.560
C2H6O2S Dimethyl sulfone 20 B1 262 145 -117 1.807
C2H6O2S Dimethyl sulfone 26 B2 771 560 -211 1.376
C2H6O2S Dimethyl sulfone 27 B2 465 281 -184 1.655
C2Cl6 hexachloroethane 10 Eu 778 636 -142 1.223
CH3CCl3 Ethane, 1,1,1-trichloro- 10 E 724 581 -143 1.245
C2H4+ Ethylene cation 4 torsion Au 84 -582 -666 -0.145
CH3NH2 methyl amine 9 A' 780 592 -188 1.317
CH3SH+ Methanethiol cation 8 A' 687 552 -135 1.244
CH2Br2 dibromomethane 9 B2 653 531 -122 1.231
CH2BrCl Methane, bromochloro- 4 A' 744 606 -138 1.229
CH3CH2Cl Ethyl chloride 10 A' 677 555 -122 1.221
CH3CH2NH2 Ethylamine 13 A' 773 627 -146 1.233
CH2Cl2 Methylene chloride 9 B2 758 609 -149 1.245
CHONH2 formamide 12 torsion A" 289 495 207 0.583
HNCO Isocyanic acid 4 A' 777 598 -178 1.298
HNCO Isocyanic acid 6 A" 656 526 -131 1.249
CH2NOH formaldoxime 8 A' 893 734 -159 1.216
CH3SCH3+ dimethyl sulfide cation 6 A1 678 547 -131 1.239
CH3SCH3+ dimethyl sulfide cation 15 B1 172 69 -103 2.507
CHBr3 bromoform 5 E 669 550 -119 1.217
CHBrCl2 Methane, bromodichloro- 8 A" 754 617 -137 1.223
CH3CHClCH3 Propane, 2-chloro- 12 A' 633 519 -114 1.220
CH3CHCl2 Ethane, 1,1-dichloro- 16 A" 704 557 -147 1.263
CH3COCl Acetyl Chloride 9 A' 445 366 -79 1.217
CH3COCl Acetyl Chloride 15 torsion A" 166 127 -39 1.306
CHFCl2 fluorodichloromethane 8 A" 807 644 -163 1.252
CCl2O Phosgene 5 B2 849 698 -151 1.217
CHF2Cl difluorochloromethane 6 A' 413 341 -72 1.212
CBrCl3 Methane, bromotrichloro- 4 E 775 620 -155 1.250
CFCl3 Trichloromonofluoromethane 2 A1 535 442 -93 1.210
CFCl3 Trichloromonofluoromethane 4 E 847 685 -162 1.237
CF2Cl2 difluorodichloromethane 3 A1 458 378 -80 1.213
CF2Cl2 difluorodichloromethane 6 B1 902 741 -161 1.217
CF3Cl Methane, chlorotrifluoro- 3 A1 476 392 -84 1.213
SiCl3CH3 methyltrichlorosilane 4 A1 458 359 -99 1.275
C2F6 hexafluoroethane 4 torsion A1u 68 51 -17 1.320
C3F8 perfluoropropane 13 A2 276 208 -68 1.325
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 59 -16 1.280
CH2ClCHClCH3 Propane, 1,2-dichloro- 20 A 750 615 -135 1.220
CH2ClCHClCH3 Propane, 1,2-dichloro- 21 A 685 555 -130 1.234
CF2CCl2 difluorodichloroethylene 6 A2 167 137 -30 1.220
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 96 -26 1.276
CH2BrCH2Br Ethane, 1,2-dibromo- 10 torsion Au 118 97 -21 1.211
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 67 -24 1.357
CH3CH2CH2CH3 Butane 5 Ag 1442 416 -1027 3.471
CH3CH2CH2CH3 Butane 8 Ag 1151 815 -336 1.412
CH3CH2CH2CH3 Butane 30 Bu 1461 2936 1475 0.498
CH3CH2CH2CH3 Butane 36 Bu 271 3009 2738 0.090
CH2ClCH2Cl Ethane, 1,2-dichloro- 17 Bu 728 594 -134 1.226
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 A 125 98 -27 1.275
C3H6O 2-Propen-1-ol 24 A 188 104 -85 1.817
CH2ClCHO chloroacetaldehyde 15 torsion A 27 64 37 0.422
CH2ClCHO chloroacetaldehyde 9 A' 695 553 -142 1.256
CH2ClCHO chloroacetaldehyde 15 A" 59 149 90 0.397
CH3OCHO methyl formate 18 torsion A" 130 74 -56 1.758
C3F6 hexafluoropropene 13 A' 289 239 -50 1.210
C3F6 hexafluoropropene 21 A" 60 8 -52 7.093
C4H8O2 1,4-Dioxane 19 Au 288 229 -59 1.258
CO2 Carbon dioxide 3 Πu 667 526 -141 1.268
C2Cl4 Tetrachloroethylene 4 Au 110 87 -23 1.265
C5H8 Cyclopentene 18 torsion A' 254 112 -142 2.278
C4H8 cyclobutane 6 torsion A1 199 138 -61 1.445
C3H3NO Isoxazole 13 A' 857 640 -217 1.339
C2H2N2O Furazan 15 B2 888 490 -398 1.811
CH2N4 1H-Tetrazole 10 A' 969 792 -177 1.224
CH2N4 1H-Tetrazole 11 A' 925 713 -212 1.297
C2H4O3 trioxolane124 19 B 926 760 -166 1.219
C2H4O3 trioxolane124 21 B 193 147 -46 1.313
C2H2N4 sym-tetrazine 18 B3u 254 130 -124 1.954
N2H4 Hydrazine 6 A 780 593 -187 1.315
N2H4 Hydrazine 12 B 966 626 -340 1.543
CBr2ClF dibromochlorofluoromethane 2 A' 806 648 -158 1.245
CBrCl2F bromodichlorofluoromethane 7 A" 838 666 -172 1.258
CBrClF2 Methane, bromochlorodifluoro- 2 A' 872 715 -156 1.218
CBrClF2 Methane, bromochlorodifluoro- 9 A" 307 253 -54 1.213
HOCN cyanic acid 5 A' 460 371 -89 1.240
C4H6O2 2,3-Butanedione 9 Ag 614 507 -107 1.210
C4H6O2 2,3-Butanedione 21 torsion Bg 240 96 -144 2.503
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 948 -443 1.468
F2CCCF2 tetrafluoroallene 4 B1 165 135 -30 1.225
Cl2CS Thiophosgene 5 B2 816 633 -183 1.289
C5H12 Propane, 2,2-dimethyl- 12 T1 203 303 100 0.669
C2H3NO3 Oxamic acid 3 A' 2600 3410 810 0.762
C2H3NO3 Oxamic acid 15 A' 328 260 -68 1.260
C2H3NO3 Oxamic acid 16 A" 984 769 -215 1.280
C2H3NO3 Oxamic acid 17 A" 815 658 -157 1.238
C2H3NO3 Oxamic acid 21 A" 162 82 -80 1.978
C3H6O Oxetane 7 A1 1018 805 -213 1.264
C3H6O Oxetane 18 B1 90 73 -17 1.229
C3H6O Oxetane 23 B2 1228 932 -296 1.317
C3O2 Carbon suboxide 7 Πu 61 147 86 0.414
HCNO fulminic acid 5 torsion Π 224 159 -65 1.409
CH3OC2H5 Ethane, methoxy- 29 A" 248 200 -48 1.238
CBr4 Carbon tetrabromide 3 T2 672 554 -118 1.213
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 689 -2390 4.471
C5H8 1,4-Pentadiene 16 A 137 295 158 0.464
CH2ClCHCHCH3 2-Butene, 1-chloro- 24 A 690 539 -151 1.280
CH2FCl fluorochloromethane 5 A' 760 614 -146 1.239
CHFClBr fluorochlorobromomethane 5 A 788 628 -160 1.255
P(CH3)3 trimethylphosphine 22 E 259 182 -77 1.426
CBr3Cl tribromochloromethane 1 A1 747 596 -151 1.254
CBr2Cl2 dibromodichloromethane 1 A1 733 604 -129 1.214
CBr2Cl2 dibromodichloromethane 8 B2 768 609 -159 1.262
CH3CCl2CH3 Propane, 2,2-dichloro- 18 B1 655 528 -127 1.242
CH3NO3 Methyl nitrate 11 A' 578 456 -122 1.267
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 175 -52 1.294
CH3ONO Methyl nitrite 9 A' 627 481 -146 1.304
CH3ONO Methyl nitrite 10 A' 346 277 -69 1.250
CH3ONO Methyl nitrite 15 torsion A" 186 64 -122 2.900
CH3SSCH3 Disulfide, dimethyl 10 A 509 393 -116 1.294
CH3SSCH3 Disulfide, dimethyl 11 A 240 186 -54 1.292
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 76 -41 1.531
CH3SSCH3 Disulfide, dimethyl 23 B 274 211 -63 1.296
C6H6 Benzvalene 10 A1 996 749 -247 1.330
H2CS- thioformaldehyde anion 4 B1 450 -70 -520 -6.469
CDCl3 trichloromethane-d 5 E 749 612 -137 1.223
CH2ClCCCl 1,3-dichloropropyne 6 A' 709 585 -124 1.211
C4H6O Cyclobutanone 12 A2 1163 938 -225 1.240
C4H6O Cyclobutanone 13 A2 909 654 -255 1.390
CaO Calcium monoxide 1 Σ 723 537 -186 1.346
GeO2 Germanium dioxide 3 Πu 196 116 -79 1.685
LiOH lithium hydroxide 3 Π 257 405 148 0.634
SiF2 Silicon difluoride 2 A1 345 268 -77 1.288
SiF2 Silicon difluoride 2 A1 278 212 -66 1.313
SiF2+ Silicon difluoride cation 2 A1 350 226 -124 1.550
FCN Cyanogen fluoride 3 Π 451 372 -79 1.212
CHBrF2 Methane, bromodifluoro- 6 A' 323 266 -58 1.217
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 350 -106 1.303
CCl2 dichloromethylene 2 A1 335 260 -75 1.290
CCl2 dichloromethylene 3 B2 758 559 -199 1.356
CFCl chlorofluoromethylene 2 A' 753 618 -135 1.219
CFCl chlorofluoromethylene 3 A' 447 341 -106 1.312
CFCl2 dichlorofluoromethyl radical 2 A' 747 520 -227 1.435
CFCl2 dichlorofluoromethyl radical 5 A" 919 719 -200 1.277
FCO+ Carbonyl fluoride cation 3 Π 650 470 -180 1.384
HCCl Chloromethylene 3 A' 812 635 -177 1.279
CH3OO methylperoxy radical 12 torsion A" 170 119 -51 1.424
CF2 Difluoromethylene 2 A1 667 535 -132 1.247
CF3+ Trifluoromethyl cation 2 A2" 809 667 -142 1.212
C4H9N Cyclobutylamine 21 A' 174 120 -54 1.448
SF6 Sulfur Hexafluoride 1 A1g 774 545 -228 1.418
SF6 Sulfur Hexafluoride 2 Eg 642 518 -124 1.240
SF6 Sulfur Hexafluoride 4 T1u 616 353 -263 1.744
SF6 Sulfur Hexafluoride 5 T2g 525 298 -227 1.760
SF6 Sulfur Hexafluoride 6 T2u 347 190 -157 1.825
CH2OH Hydroxymethyl radical 9 torsion A 234 402 168 0.582
ClCO carbonyl monochloride 2 A' 570 465 -105 1.227
ClCO carbonyl monochloride 3 A' 335 229 -106 1.464
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 877 -259 1.295
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 158 -106 1.671
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 107 -251 3.357
C6H8 (Z)-hexa-1,3,5-triene 36 B2 243 348 105 0.697
HCCN cyanomethylene 5 Π 129 -134 -263 -0.964
SO2F2 Sulfuryl fluoride 1 A1 1269 873 -396 1.454
SO2F2 Sulfuryl fluoride 2 A1 848 597 -251 1.421
SO2F2 Sulfuryl fluoride 3 A1 544 325 -219 1.672
SO2F2 Sulfuryl fluoride 4 A1 385 199 -186 1.938
SO2F2 Sulfuryl fluoride 5 A2 388 212 -176 1.826
SO2F2 Sulfuryl fluoride 6 B1 885 647 -238 1.368
SO2F2 Sulfuryl fluoride 7 B1 539 300 -239 1.797
SO2F2 Sulfuryl fluoride 8 B2 1502 994 -508 1.510
SO2F2 Sulfuryl fluoride 9 B2 553 314 -239 1.763
HNCS Isothiocyanic acid 4 A' 615 482 -133 1.277
HNCS Isothiocyanic acid 6 A" 539 420 -119 1.285
CH3SO2NH2 methanesulfonamide 10 A' 778 562 -216 1.383
CH3SO2NH2 methanesulfonamide 11 A' 689 459 -230 1.500
CH3SO2NH2 methanesulfonamide 12 A' 533 329 -204 1.618
CH3SO2NH2 methanesulfonamide 13 A' 493 284 -209 1.735
CH3SO2NH2 methanesulfonamide 14 A' 318 204 -114 1.562
CH3SO2NH2 methanesulfonamide 18 A" 1315 1066 -249 1.234
CH3SO2NH2 methanesulfonamide 19 A" 1166 955 -211 1.222
CH3SO2NH2 methanesulfonamide 21 A" 429 260 -169 1.652
CCl3 Trichloromethyl radical 3 E 898 707 -191 1.271
CHCl2 dichloromethyl radical 6 A" 902 737 -165 1.224
NF2 Difluoroamino radical 2 A1 573 433 -140 1.322
CCl carbon monochloride 1 Σ 866 684 -183 1.267
CCl+ carbon monochloride cation 1 Σ 1165 934 -231 1.248
CBr Carbon monobromide 1 Σ 720 570 -150 1.263
SiH2Cl2 dichlorosilane 3 A1 527 426 -101 1.237
SiH2Cl2 dichlorosilane 4 A1 188 151 -37 1.247
SiH2Cl2 dichlorosilane 9 B2 590 483 -107 1.222
CBr2 dibromomethylene 2 A1 194 159 -35 1.223
CBr2 dibromomethylene 3 B2 660 498 -162 1.325
CBr3 tribromomethyl radical 3 E 773 619 -154 1.248
C4H6 Methylenecyclopropane 17 B1 360 284 -76 1.266
CH2Cl chloromethyl radical 4 B1 402 41 -361 9.801
HCP+ Phosphaethyne cation 2 Σ 1282 1021 -261 1.256
SeO2 Selenium dioxide 2 A1 373 295 -78 1.263
SO2 Sulfur dioxide 1 A1 1151 826 -326 1.394
SO2 Sulfur dioxide 2 A1 518 360 -157 1.436
SO2 Sulfur dioxide 3 B2 1362 915 -446 1.488
SO3 Sulfur trioxide 1 A1' 1065 720 -345 1.480
SO3 Sulfur trioxide 2 A2" 498 268 -230 1.860
SO3 Sulfur trioxide 3 E' 1391 920 -471 1.512
SO3 Sulfur trioxide 4 E' 530 330 -200 1.608
SeS- selenium monosulfide anion 1 Σ 466 359 -106 1.296
HClO4 perchloric acid 2 A' 1307 900 -407 1.453
HClO4 perchloric acid 3 A' 1180 717 -463 1.646
HClO4 perchloric acid 4 A' 1038 626 -412 1.658
HClO4 perchloric acid 5 A' 711 414 -297 1.719
HClO4 perchloric acid 6 A' 569 282 -287 2.020
HClO4 perchloric acid 7 A' 548 260 -288 2.107
HClO4 perchloric acid 8 A' 405 169 -236 2.395
HClO4 perchloric acid 9 A" 1242 718 -524 1.729
HClO4 perchloric acid 10 A" 576 281 -295 2.047
HClO4 perchloric acid 11 A" 408 182 -226 2.240
HClO4 perchloric acid 12 A" 191 -75 -266 -2.530
ClFO3 Perchloryl fluoride 1 A1 1061 640 -421 1.657
ClFO3 Perchloryl fluoride 2 A1 715 459 -256 1.557
ClFO3 Perchloryl fluoride 3 A1 549 267 -282 2.055
ClFO3 Perchloryl fluoride 4 E 1315 734 -581 1.792
ClFO3 Perchloryl fluoride 5 E 589 286 -303 2.059
ClFO3 Perchloryl fluoride 6 E 405 173 -232 2.340
SiO2 silicon dioxide 3 Πu 273 166 -107 1.647
BF3+ boron trifluoride cation 5 B2 1791 979 -812 1.830
PF5 Phosphorus pentafluoride 1 A1' 816 618 -198 1.321
PF5 Phosphorus pentafluoride 4 A2" 575 402 -173 1.431
PF5 Phosphorus pentafluoride 6 E' 533 369 -164 1.444
PF5 Phosphorus pentafluoride 7 torsion E' 174 134 -40 1.298
PF5 Phosphorus pentafluoride 8 E" 520 344 -176 1.511
NH3 Ammonia 2 torsion A1 950 493 -457 1.927
H2SO4 Sulfuric acid 3 A 1136 836 -300 1.359
H2SO4 Sulfuric acid 4 A 831 538 -293 1.545
H2SO4 Sulfuric acid 5 A 548 324 -224 1.692
H2SO4 Sulfuric acid 6 A 422 272 -149 1.549
H2SO4 Sulfuric acid 7 A 379 194 -184 1.949
H2SO4 Sulfuric acid 8 A 224 133 -91 1.684
H2SO4 Sulfuric acid 10 B 1452 1131 -321 1.284
H2SO4 Sulfuric acid 11 B 1157 927 -230 1.249
H2SO4 Sulfuric acid 12 B 882 596 -286 1.480
H2SO4 Sulfuric acid 13 B 558 307 -251 1.820
H2SO4 Sulfuric acid 14 B 506 290 -216 1.748
H2SO4 Sulfuric acid 15 torsion B 288 160 -128 1.797
H2SO4 Sulfuric acid 15 torsion B 288 160 -128 1.797
HNO3 Nitric acid 6 A' 647 519 -128 1.247
HNO3 Nitric acid 7 A' 579 477 -102 1.215
SOCl2 thionyl chloride 1 A' 1251 923 -328 1.356
SOCl2 thionyl chloride 2 A' 492 342 -150 1.440
SOCl2 thionyl chloride 3 A' 344 221 -123 1.557
SOCl2 thionyl chloride 4 A' 194 106 -88 1.829
SOCl2 thionyl chloride 5 A" 455 341 -114 1.336
SOCl2 thionyl chloride 6 A" 284 196 -88 1.452
PCl3 Phosphorus trichloride 1 A1 504 397 -107 1.268
PCl3 Phosphorus trichloride 2 A1 252 179 -73 1.408
PCl3 Phosphorus trichloride 3 E 482 392 -90 1.230
PCl3 Phosphorus trichloride 4 E 198 130 -68 1.518
H2O2 Hydrogen peroxide 4 torsion A 371 94 -277 3.961
Cl2 Chlorine diatomic 1 Σg 554 437 -118 1.270
HNO2 Nitrous acid 5 A' 596 475 -120 1.254
MgF2 Magnesium fluoride 3 Πu 165 106 -59 1.553
F2O Difluorine monoxide 2 A1 461 357 -104 1.291
F2SO Thionyl Fluoride 1 A' 1335 967 -368 1.380
F2SO Thionyl Fluoride 2 A' 808 622 -187 1.300
F2SO Thionyl Fluoride 3 A' 530 330 -200 1.607
F2SO Thionyl Fluoride 4 A' 378 192 -186 1.969
F2SO Thionyl Fluoride 5 A" 747 605 -142 1.234
F2SO Thionyl Fluoride 6 A" 393 252 -140 1.556
FOOF Perfluoroperoxide 1 A 1210 974 -236 1.243
FOOF Perfluoroperoxide 4 torsion A 202 167 -35 1.213
GaF3 Gallium trifluoride 2 A2" 202 163 -39 1.240
NF3 Nitrogen trifluoride 2 A1 647 489 -158 1.324
NF3 Nitrogen trifluoride 3 E 907 743 -164 1.220
NF3 Nitrogen trifluoride 4 E 492 360 -132 1.368
PF3 Phosphorus trifluoride 1 A1 892 730 -162 1.222
PF3 Phosphorus trifluoride 2 A1 487 335 -152 1.455
PF3 Phosphorus trifluoride 4 E 344 235 -109 1.462
SF4 Sulfur tetrafluoride 1 A1 892 661 -230 1.348
SF4 Sulfur tetrafluoride 3 A1 532 314 -218 1.693
SF4 Sulfur tetrafluoride 4 A1 228 93 -135 2.439
SF4 Sulfur tetrafluoride 5 A2 412 292 -120 1.412
SF4 Sulfur tetrafluoride 6 B1 865 680 -185 1.272
SF4 Sulfur tetrafluoride 7 B1 353 216 -137 1.632
SF4 Sulfur tetrafluoride 9 B2 475 328 -147 1.449
SiF4 Silicon tetrafluoride 1 A1 800 656 -144 1.219
SiF4 Silicon tetrafluoride 2 E 268 205 -63 1.308
SiF4 Silicon tetrafluoride 4 T2 389 309 -80 1.260
SeF6 Selenium hexafluoride 1 A1g 707 548 -159 1.291
SeF6 Selenium hexafluoride 4 T1u 437 301 -136 1.450
SeF6 Selenium hexafluoride 5 T2g 405 274 -131 1.476
SeF6 Selenium hexafluoride 6 T2u 264 169 -95 1.559
AsF3 Arsenic trifluoride 2 A1 337 276 -61 1.220
AsF3 Arsenic trifluoride 4 E 262 211 -51 1.242
AsF3 Arsenic trifluoride 4 E 262 211 -51 1.242
AsF5 Arsenic pentafluoride 4 A2" 400 328 -72 1.221
AsF5 Arsenic pentafluoride 6 E' 372 295 -77 1.263
AsF5 Arsenic pentafluoride 8 E" 386 307 -79 1.259
BeBr2 Beryllium bromide 3 Πu 207 345 138 0.600
BrF3 Bromine trifluoride 1 A1 675 487 -188 1.386
BrF3 Bromine trifluoride 2 A1 552 431 -121 1.280
BrF3 Bromine trifluoride 3 A1 242 105 -137 2.306
BrF3 Bromine trifluoride 4 B1 242 188 -54 1.286
BrF3 Bromine trifluoride 6 B2 350 206 -144 1.698
HSO3F Fluorosulfonic acid 2 A 1486 1115 -371 1.333
HSO3F Fluorosulfonic acid 3 A 1243 957 -286 1.299
HSO3F Fluorosulfonic acid 4 A 1150 853 -297 1.348
HSO3F Fluorosulfonic acid 5 A 896 624 -272 1.436
HSO3F Fluorosulfonic acid 6 A 823 563 -260 1.461
HSO3F Fluorosulfonic acid 7 A 562 324 -238 1.733
HSO3F Fluorosulfonic acid 8 A 551 304 -247 1.813
HSO3F Fluorosulfonic acid 9 A 518 302 -216 1.715
HSO3F Fluorosulfonic acid 10 A 409 255 -154 1.606
HSO3F Fluorosulfonic acid 11 A 390 196 -194 1.995
HSO3F Fluorosulfonic acid 12 A 266 138 -128 1.922
FNO3 Fluorine nitrate 6 A' 455 363 -92 1.255
FNO3 Fluorine nitrate 7 A' 303 211 -92 1.433
FNO3 Fluorine nitrate 8 A" 709 573 -136 1.237
BrF5 bromine pentafluoride 1 A1 683 484 -199 1.411
BrF5 bromine pentafluoride 2 A1 587 439 -148 1.336
BrF5 bromine pentafluoride 3 A1 369 196 -173 1.884
BrF5 bromine pentafluoride 4 B1 312 197 -115 1.582
BrF5 bromine pentafluoride 5 B2 535 419 -116 1.278
BrF5 bromine pentafluoride 8 E 415 244 -171 1.704
BrF5 bromine pentafluoride 9 E 237 135 -102 1.757
PBr3 Phosphorus tribromide 2 A1 162 123 -39 1.319
PBr3 Phosphorus tribromide 3 E 400 326 -74 1.227
PBr3 Phosphorus tribromide 4 E 116 88 -28 1.323
ClF3 Chlorine trifluoride 1 A1 752 552 -200 1.361
ClF3 Chlorine trifluoride 3 A1 328 111 -217 2.943
ClF3 Chlorine trifluoride 5 B2 702 554 -148 1.266
ClF3 Chlorine trifluoride 6 B2 442 107 -335 4.134
Cl2O Dichlorine monoxide 2 A1 296 230 -66 1.288
Cl2O Dichlorine monoxide 3 B2 686 540 -146 1.270
SO2Cl2 Sulfuryl chloride 1 A1 1205 823 -382 1.464
SO2Cl2 Sulfuryl chloride 2 A1 577 373 -204 1.546
SO2Cl2 Sulfuryl chloride 3 A1 408 230 -178 1.777
SO2Cl2 Sulfuryl chloride 4 A1 218 106 -112 2.065
SO2Cl2 Sulfuryl chloride 5 A2 282 155 -127 1.819
SO2Cl2 Sulfuryl chloride 6 B1 586 366 -220 1.599
SO2Cl2 Sulfuryl chloride 7 B1 388 212 -176 1.827
SO2Cl2 Sulfuryl chloride 8 B2 1434 951 -483 1.508
SO2Cl2 Sulfuryl chloride 9 B2 362 200 -162 1.807
BrOCl Bromine hypochlorite 1 A' 676 536 -140 1.261
GeCl Germanium monochloride 1 Σ 403 332 -71 1.213
N2O Nitrous oxide 3 Π 589 440 -149 1.337
ClSSCl Disulfur dichloride 1 A 546 445 -101 1.227
ClSSCl Disulfur dichloride 2 A 466 336 -130 1.388
ClSSCl Disulfur dichloride 3 A 202 149 -53 1.357
ClSSCl Disulfur dichloride 4 torsion A 95 66 -29 1.430
ClSSCl Disulfur dichloride 5 B 461 339 -122 1.359
ClSSCl Disulfur dichloride 6 B 244 164 -80 1.485
SiHCl3 Trichlorosilane 2 A1 499 398 -101 1.254
SiHCl3 Trichlorosilane 3 A1 254 202 -52 1.259
SiHCl3 Trichlorosilane 5 E 600 495 -105 1.213
SiHCl3 Trichlorosilane 6 E 176 139 -37 1.262
NCl3 nitrogen trichloride 2 A1 349 263 -86 1.327
NCl3 nitrogen trichloride 3 E 642 482 -160 1.332
NCl3 nitrogen trichloride 4 E 257 191 -66 1.349
Cl3PO Phosphoryl chloride 1 A1 1322 1010 -312 1.308
Cl3PO Phosphoryl chloride 2 A1 481 336 -145 1.433
Cl3PO Phosphoryl chloride 3 A1 266 182 -84 1.459
Cl3PO Phosphoryl chloride 4 E 590 423 -167 1.394
Cl3PO Phosphoryl chloride 5 E 333 229 -104 1.453
Cl3PO Phosphoryl chloride 6 E 187 125 -62 1.493
SiCl4 Silane, tetrachloro- 1 A1 424 329 -95 1.290
SiCl4 Silane, tetrachloro- 2 E 150 115 -35 1.301
SiCl4 Silane, tetrachloro- 3 T2 621 513 -108 1.209
SiCl4 Silane, tetrachloro- 4 T2 221 176 -45 1.256
PCl5 Phosphorus pentachloride 1 A1' 394 277 -117 1.424
PCl5 Phosphorus pentachloride 2 A1' 264 218 -46 1.213
PCl5 Phosphorus pentachloride 3 A2" 465 341 -124 1.365
PCl5 Phosphorus pentachloride 4 A2" 299 215 -84 1.391
PCl5 Phosphorus pentachloride 5 E' 592 413 -179 1.432
PCl5 Phosphorus pentachloride 6 E' 273 188 -85 1.454
PCl5 Phosphorus pentachloride 7 E' 100 58 -42 1.728
PCl5 Phosphorus pentachloride 8 E" 282 183 -99 1.537
O3 Ozone 2 A1 705 574 -131 1.229
O3 Ozone 3 B2 1042 792 -250 1.316
GeCl4 Germanium Tetrachloride 1 A1 396 314 -82 1.263
GeCl4 Germanium Tetrachloride 2 E 134 110 -24 1.218
GeCl4 Germanium Tetrachloride 4 T2 172 135 -37 1.276
OClO- Chlorine dioxide anion 1 A1 790 527 -263 1.500
OClO- Chlorine dioxide anion 2 A1 418 230 -188 1.817
OClO- Chlorine dioxide anion 3 B2 823 582 -241 1.414
OClO Chlorine dioxide 1 A1 946 634 -311 1.491
OClO Chlorine dioxide 2 A1 448 268 -180 1.669
OClO Chlorine dioxide 3 B2 1110 645 -465 1.721
GeCl2 Germanium dichloride 1 A1 409 331 -78 1.235
GeCl2 Germanium dichloride 2 A1 160 125 -35 1.280
NO2+ Nitrogen dioxide cation 3 Πu 639 448 -191 1.426
BCl3+ Boron Trichloride cation 3 E' 1104 764 -339 1.444
NHF2 difluoramine 4 A' 500 383 -117 1.307
S8 Octasulfur 1 A1 475 373 -102 1.272
S8 Octasulfur 2 A1 218 164 -54 1.327
S8 Octasulfur 3 B1 411 208 -203 1.977
S8 Octasulfur 4 B2 243 175 -68 1.387
S8 Octasulfur 5 E1 471 367 -104 1.283
S8 Octasulfur 6 E1 191 147 -44 1.298
S8 Octasulfur 7 E2 475 364 -111 1.307
S8 Octasulfur 8 E2 152 106 -46 1.432
S8 Octasulfur 10 E3 437 287 -150 1.523
S8 Octasulfur 11 E3 248 186 -62 1.334
N2O4 Dinitrogen tetroxide 7 B2g 657 536 -121 1.225
N2O4 Dinitrogen tetroxide 9 B2u 265 160 -105 1.654
N2O4 Dinitrogen tetroxide 11 B3g 480 395 -85 1.216
N2O4 Dinitrogen tetroxide 12 B3u 425 350 -75 1.215
N2O3 Dinitrogen trioxide 7 A' 205 163 -42 1.260
N2O3 Dinitrogen trioxide 9 torsion A" 63 129 66 0.488
SCl2 Sulfur dichloride 1 A1 525 405 -120 1.296
SCl2 Sulfur dichloride 2 A1 208 142 -66 1.462
SCl2 Sulfur dichloride 3 B2 535 396 -139 1.350
SF5 Sulfur pentafluoride 1 A1 892 688 -204 1.297
SF5 Sulfur pentafluoride 2 A1 633 492 -141 1.287
SF5 Sulfur pentafluoride 3 A1 554 198 -356 2.799
SF5 Sulfur pentafluoride 7 E 818 641 -177 1.277
SF5 Sulfur pentafluoride 8 E 525 256 -268 2.046
SF5 Sulfur pentafluoride 9 E 387 183 -205 2.120
NH2Cl chloramine 4 A' 678 551 -127 1.230
C3O Tricarbon monoxide 5 Π 109 198 89 0.549
NS Mononitrogen monosulfide 1 Σ 1204 980 -224 1.229
SiC2 Silicon dicarbide 2 A1 841 689 -152 1.220
SiC2 Silicon dicarbide 3 B2 196 -218 -414 -0.902
C3 carbon trimer 3 Πu 63 183 119 0.347
PO2 Phosphorus dioxide 1 A1 1076 801 -275 1.343
PO2 Phosphorus dioxide 2 A1 397 310 -87 1.280
PO2 Phosphorus dioxide 3 B2 1328 890 -437 1.491
C4 Carbon tetramer 4 Πg 323 98 -225 3.309
C4 Carbon tetramer 5 Πu 160 127 -33 1.258
P4 Phosphorus tetramer 1 A1 601 480 -121 1.252
P4 Phosphorus tetramer 2 E 361 285 -76 1.267
P4 Phosphorus tetramer 3 T2 467 365 -102 1.279
NCl nitrogen monochloride 1 Σ 817 674 -144 1.214
ClOOCl Dichlorine dioxide 5 B 653 480 -173 1.362
ClOOCl Dichlorine dioxide 6 B 419 337 -82 1.242
S3- Sulfur trimer anion 3 B2 594 418 -176 1.422
S3 Sulfur trimer 2 A1 281 446 165 0.629
ClNO2 Nitryl chloride 6 B2 408 334 -74 1.221
P2H4 Diphosphine 6 A 437 347 -90 1.258
P2H4 Diphosphine 7 A 169 119 -50 1.421
GaCl3 Gallium trichloride 2 A2" 143 118 -25 1.214
H2S2 Disulfane 3 A 515 400 -115 1.287
H2S2 Disulfane 4 torsion A 417 335 -83 1.247
SeF4 Selenium tetrafluoride 1 A1 747 593 -154 1.261
SeF4 Selenium tetrafluoride 3 A1 361 262 -99 1.375
SeF4 Selenium tetrafluoride 4 A1 156 86 -70 1.806
SeF4 Selenium tetrafluoride 7 B1 250 184 -66 1.360
SeF4 Selenium tetrafluoride 9 B2 409 295 -114 1.385
SiHF3 trifluorosilane 3 A1 425 342 -83 1.242
SiHF3 trifluorosilane 6 E 306 241 -65 1.268
SiH3Cl chlorosilane 3 A1 551 445 -106 1.239
F3PO Phosphoryl fluoride 1 A1 1417 1094 -323 1.295
F3PO Phosphoryl fluoride 2 A1 873 657 -216 1.328
F3PO Phosphoryl fluoride 3 A1 472 334 -138 1.415
F3PO Phosphoryl fluoride 4 E 991 797 -194 1.244
F3PO Phosphoryl fluoride 5 E 482 315 -167 1.528
F3PO Phosphoryl fluoride 6 E 336 219 -117 1.534
AlFCl2 Aluminum dichloride fluoride 2 A1 450 367 -83 1.226
ND3 Ammonia-d3 2 A1 748 376 -372 1.987
SiCl2 Dichlorosilylene 1 A1 522 417 -104 1.250
SiCl2 Dichlorosilylene 2 A1 201 144 -57 1.393
SiCl2 Dichlorosilylene 3 B2 509 416 -93 1.223
AlCl Aluminum monochloride 1 Σ 478 393 -85 1.216
FSSF Difluorodisulfane 2 A 615 431 -184 1.427
FSSF Difluorodisulfane 3 A 301 193 -108 1.561
FSSF Difluorodisulfane 4 torsion A 183 132 -51 1.384
FSSF Difluorodisulfane 6 B 320 208 -112 1.539
SiS2 Silicon disulfide 1 Σg 514 421 -93 1.220
KrF2 Krypton difluoride 1 Σg 449 355 -94 1.264
KrF2 Krypton difluoride 2 Σu 593 470 -123 1.261
KrF2 Krypton difluoride 3 Πu 235 154 -81 1.528
N2F2 Dinitrogen difluoride, (E)- 2 Ag 1018 839 -179 1.213
N2F2 Dinitrogen difluoride, (E)- 3 Ag 603 489 -114 1.232
N2F2 Dinitrogen difluoride, (E)- 4 Au 364 299 -65 1.216
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 337 -86 1.255
SiH2D2 silane-d2 6 B1 2183 1531 -652 1.426
SiH2D2 silane-d2 8 B2 1601 2119 518 0.755
SiH2D2 silane-d2 9 B2 862 677 -185 1.274
SF5Cl sulfur chloropentafluoride 1 A1 851 689 -162 1.235
SF5Cl sulfur chloropentafluoride 2 A1 705 519 -187 1.360
SF5Cl sulfur chloropentafluoride 3 A1 603 375 -228 1.607
SF5Cl sulfur chloropentafluoride 4 A1 404 246 -158 1.642
SF5Cl sulfur chloropentafluoride 5 B1 504 285 -219 1.770
SF5Cl sulfur chloropentafluoride 6 B2 622 499 -123 1.248
SF5Cl sulfur chloropentafluoride 8 E 909 752 -157 1.209
SF5Cl sulfur chloropentafluoride 9 E 592 331 -261 1.788
SF5Cl sulfur chloropentafluoride 10 E 441 245 -196 1.803
SF5Cl sulfur chloropentafluoride 11 E 273 144 -129 1.892
SF2 sulfur difluoride 1 A1 839 685 -153 1.224
SF2 sulfur difluoride 2 A1 355 238 -117 1.492
HPO Hydrogen phosphorus oxide 2 A' 1188 936 -252 1.269
SiH2F2 difluorosilane 4 A1 323 264 -59 1.225
SO Sulfur monoxide 1 Σ 1138 889 -249 1.280
H3PO Phosphine oxide 3 A1 1144 901 -243 1.269
HSSSH trisulfane 3 A 480 382 -98 1.256
HSSSH trisulfane 8 B 480 358 -122 1.342
HSSSH trisulfane 3 A' 480 382 -98 1.257
HSSSH trisulfane 5 A' 240 150 -90 1.604
HSSSH trisulfane 8 A" 480 359 -121 1.336
BrCl Bromine monochloride 1 Σ 441 356 -85 1.238
PF2 Phosphorus difluoride 2 A1 366 256 -110 1.427
PF2+ Phosphorus difluoride cation 1 A1 1012 793 -219 1.276
PF2+ Phosphorus difluoride cation 3 B2 1049 816 -233 1.286
HOClO Chlorous acid 2 A 1173 967 -207 1.214
HOClO Chlorous acid 3 A 978 726 -253 1.348
HOClO Chlorous acid 4 A 592 445 -146 1.328
HSiCl Chlorosilylene 3 A' 523 416 -107 1.257
SiCl Clorosilylidyne 1 Σ 531 424 -107 1.252
H3O+ hydronium cation 2 A1 954 585 -369 1.631
ZnH2 Zinc hydride 3 Πu 633 486 -146 1.301
SBr2 Sulfur dibromide 1 A1 405 319 -86 1.269
SBr2 Sulfur dibromide 3 B2 418 332 -86 1.260
PO Phosphorus monoxide 1 Σ 1220 980 -240 1.245
SeCl2 Selenium Dichloride 1 A1 415 337 -78 1.230
HS2 Thiosulfeno radical 3 A' 596 454 -143 1.315
ClONO2 Chlorine nitrate 6 A' 434 351 -83 1.236
ClONO2 Chlorine nitrate 7 A' 273 181 -92 1.508
ClONO2 Chlorine nitrate 8 A" 711 584 -127 1.218
SiBr+ Silicon monobromide cation 1 Σ 532 433 -99 1.229
SiF3 Silicon trifluoride radical 1 A1 835 682 -153 1.225
SiF3 Silicon trifluoride radical 2 A1 406 310 -96 1.311
SiF3 Silicon trifluoride radical 4 E 290 219 -71 1.326
GeF Germanium monofluoride 1 Σ 809 635 -174 1.275
SCl sulfur monochloride 1 Σ 577 450 -127 1.283
FOO Dioxygen monofluoride radical 1 A' 1487 1194 -293 1.245
PF+ phosphorus monofluoride cation 1 Σ 1043 824 -220 1.267
CHBr bromomethylene 3 A' 676 542 -135 1.249
PCl phosphorus chloride 1 Σ 547 434 -113 1.261
ClOO chloroperoxy radical 1 A' 1443 1174 -269 1.229
AsCl Arsenic monochloride 1 Σ 439 342 -97 1.282
B4H10 Tetraborane(10) 10 A1 827 675 -152 1.224
B4H10 Tetraborane(10) 11 A1 785 540 -245 1.454
B4H10 Tetraborane(10) 12 A1 559 214 -345 2.611
B4H10 Tetraborane(10) 19 A2 662 407 -255 1.626
B4H10 Tetraborane(10) 36 B2 236 348 112 0.678
FSN Thiazyl fluoride 1 A' 1372 1066 -306 1.287
FSN Thiazyl fluoride 3 A' 366 277 -89 1.322
BH3PH3 borane phosphine 5 A1 572 405 -167 1.412
BH3PH3 borane phosphine 12 E 447 368 -79 1.216
B5H9 pentaborane9 13 B1 240 623 383 0.385
B5H9 pentaborane9 16 B2 1036 777 -259 1.334
B5H9 pentaborane9 18 B2 600 434 -166 1.382
B5H9 pentaborane9 22 E 1409 1077 -332 1.309
CaS Calcium sulfide 1 Σ 459 332 -126 1.380
BCl boron monochloride 1 Σ 829 672 -157 1.233
SSO Disulfur monoxide 1 A' 1166 840 -326 1.388
SSO Disulfur monoxide 2 A' 679 478 -201 1.419
SSO Disulfur monoxide 3 A' 380 264 -116 1.438
OBrO Bromine dioxide radical 1 A1 799 591 -208 1.352
OBrO Bromine dioxide radical 2 A1 312 231 -81 1.351
OBrO Bromine dioxide radical 3 B2 849 602 -247 1.411
OPCl Phosphorus oxychloride 1 A' 1263 1003 -260 1.259
OPCl Phosphorus oxychloride 3 A' 492 224 -268 2.192
BrOBr Bromine oxide 3 B2 629 497 -132 1.266
H3AlO3 Aluminum hydroxide 8 E' 655 484 -171 1.353
SeBr2 Selenium dibromide 2 A1 105 82 -23 1.288
S2 Sulfur diatomic 1 Σg 720 553 -167 1.302
S2N2 Disulfur dinitride 1 Ag 913 696 -217 1.311
S2N2 Disulfur dinitride 2 Ag 632 463 -169 1.366
S2N2 Disulfur dinitride 3 B1u 656 522 -134 1.256
S2N2 Disulfur dinitride 4 B2u 790 519 -271 1.521
S2N2 Disulfur dinitride 5 B3g 898 724 -174 1.240
S2N2 Disulfur dinitride 6 B3u 474 298 -176 1.590
H2POH Phosphinous acid 6 A' 797 631 -166 1.263
H2POH Phosphinous acid 9 A" 375 201 -174 1.867
Mg2 Magnesium diatomic 1 Σg 48 32 -16 1.503
SF3 Sulfur trifluoride 1 A' 844 675 -169 1.251
CHFCl Chlorofluoromethyl radical 6 A 540 346 -194 1.561
Si2H2 disilyne 6 B2 1100 892 -208 1.233
ClS2 Sulfur chloride 1 A' 662 524 -138 1.264
ClS2 Sulfur chloride 2 A' 450 326 -124 1.379
ClS2 Sulfur chloride 3 A' 196 149 -47 1.315
BrONO2 Bromine nitrate 5 A' 564 464 -100 1.216
BrONO2 Bromine nitrate 8 A" 728 596 -132 1.221
ZnCH3 Zinc monomethyl 6 E 315 625 310 0.504
H2CNCN cyanamide, methylene 3 A' 2208 2992 784 0.738
H2CNCN cyanamide, methylene 4 A' 1621 2115 494 0.767
ClSO Sulfur chloride oxide 1 A' 1163 882 -281 1.318
C2H3NO Nitrosoethylene 11 A' 490 329 -161 1.487
SNO Nitrogen oxide sulfide 3 A' 792 457 -335 1.732
ONNO NO dimer 2 A1 239 384 144 0.624
ONNO NO dimer 3 A1 135 239 104 0.564
ONNO NO dimer 4 torsion A2 117 212 95 0.552
SSCl2 Thiothionyl chloride 1 A' 699 539 -160 1.298
SSCl2 Thiothionyl chloride 2 A' 403 302 -101 1.336
SSCl2 Thiothionyl chloride 5 A" 377 304 -73 1.241
AlNC Aluminum isocyanide 3 Π 100 164 64 0.611
HOSH hydrogen thioperoxide 5 A 763 620 -143 1.230
SOH+ Sulfur Monoxide, protonated 2 A' 1150 920 -230 1.250
SFCl Sulfur chloride fluoride 2 A' 552 411 -141 1.344
SFCl Sulfur chloride fluoride 3 A' 277 181 -96 1.531
ClONO chlorine nitrite 5 A' 270 138 -132 1.958
BrOO Bromine dioxide 1 A' 1487 1146 -341 1.297
ZnCN Zinc monocyanide 3 Π 212 111 -101 1.913
HSO3 Hydroxysulfonyl radical 2 A 1309 1016 -293 1.288
HSO3 Hydroxysulfonyl radical 3 A 1296 739 -557 1.753
HSO3 Hydroxysulfonyl radical 4 A 1097 709 -389 1.548
HSO3 Hydroxysulfonyl radical 5 A 759 498 -261 1.525
HSO3 Hydroxysulfonyl radical 6 A 538 332 -206 1.620
ONONO Nitrosyl nitrite 6 B1 140 111 -29 1.266
ONONO Nitrosyl nitrite 8 B2 705 580 -125 1.215
NSO sulfinyl amidogen 1 A' 1202 807 -395 1.489
NSO sulfinyl amidogen 2 A' 1010 622 -388 1.624
NSO sulfinyl amidogen 3 A' 300 218 -82 1.376
CNF iso cyanogen fluoride 2 Σ 928 749 -179 1.239