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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 B97D3/3-21G
Calculated values were scaled by 0.983.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 162 49 0.699
C4H10O Ethoxy ethane 12 A1 240 178 -62 1.348
C4H10O Ethoxy ethane 20 A2 137 99 -38 1.378
C4H10O Ethoxy ethane 28 B1 126 93 -33 1.352
CH3CONH2 Acetamide 20 A 259 404 145 0.640
CH3COOH Acetic acid 11 A' 657 538 -119 1.222
CH3COOH Acetic acid 18 torsion A" 93 72 -21 1.286
CH3OH Methyl alcohol 12 torsion A" 200 381 181 0.525
CHCl3 Chloroform 5 E 774 625 -149 1.238
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 480 -192 1.401
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 289 -93 1.320
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 242 -66 1.275
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 489 -206 1.420
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 225 -108 1.479
C2H6O2S Dimethyl sulfone 7 A1 703 496 -207 1.418
C2H6O2S Dimethyl sulfone 8 A1 496 374 -122 1.328
C2H6O2S Dimethyl sulfone 9 A1 294 226 -68 1.302
C2H6O2S Dimethyl sulfone 13 A2 326 187 -139 1.747
C2H6O2S Dimethyl sulfone 19 B1 396 259 -137 1.526
C2H6O2S Dimethyl sulfone 20 B1 262 152 -110 1.729
C2H6O2S Dimethyl sulfone 26 B2 771 552 -219 1.397
C2H6O2S Dimethyl sulfone 27 B2 465 291 -174 1.597
C2H4+ Ethylene cation 4 torsion Au 84 -597 -681 -0.141
CH3Cl Methyl chloride 3 A1 732 598 -134 1.224
CH2BrCl Methane, bromochloro- 4 A' 744 593 -151 1.254
CH2Cl2 Methylene chloride 9 B2 758 602 -156 1.259
CH2I2 Diiodomethane 3 A1 704 444 -260 1.585
CH2I2 Diiodomethane 4 A1 285 112 -173 2.543
CH2I2 Diiodomethane 7 B1 896 713 -183 1.257
CH2I2 Diiodomethane 9 B2 738 518 -220 1.424
CHONH2 formamide 12 torsion A" 289 471 182 0.613
HNCO Isocyanic acid 4 A' 777 605 -172 1.284
CH3SCH3+ dimethyl sulfide cation 6 A1 678 530 -148 1.279
CH3SCH3+ dimethyl sulfide cation 15 B1 172 91 -81 1.899
CHBrCl2 Methane, bromodichloro- 8 A" 754 595 -159 1.268
CH3COCl Acetyl Chloride 9 A' 445 354 -91 1.259
CHFCl2 fluorodichloromethane 5 A' 458 369 -89 1.242
CHFCl2 fluorodichloromethane 8 A" 807 616 -192 1.311
CHFCl2 fluorodichloromethane 9 A" 367 300 -67 1.223
CCl2O Phosgene 2 A1 567 443 -124 1.281
CCl2O Phosgene 5 B2 849 647 -202 1.312
CCl2O Phosgene 6 B2 440 356 -84 1.234
CHF2Cl difluorochloromethane 4 A' 812 642 -170 1.264
CHF2Cl difluorochloromethane 6 A' 413 317 -96 1.304
CHF2Cl difluorochloromethane 9 A" 366 294 -72 1.244
CH3NO2 Methane, nitro- 5 A' 1380 1126 -254 1.225
CFCl3 Trichloromonofluoromethane 2 A1 535 423 -112 1.266
CFCl3 Trichloromonofluoromethane 4 E 847 675 -172 1.256
CF2Cl2 difluorodichloromethane 3 A1 458 359 -99 1.277
CF2Cl2 difluorodichloromethane 6 B1 902 707 -195 1.276
CF2Cl2 difluorodichloromethane 7 B1 437 346 -91 1.263
CF2Cl2 difluorodichloromethane 9 B2 446 356 -90 1.253
CF3Cl Methane, chlorotrifluoro- 3 A1 476 356 -120 1.335
CF3Cl Methane, chlorotrifluoro- 6 E 350 286 -64 1.222
SiCl3CH3 methyltrichlorosilane 4 A1 458 362 -96 1.265
C3F8 perfluoropropane 13 A2 276 208 -68 1.327
C5H8 1,3-Butadiene, 2-methyl- 22 A' 196 281 85 0.699
CH3COCH2CH3 2-Butanone 33 torsion A" 87 -55 -142 -1.587
CH3COOCH3 methyl acetate 26 torsion A" 136 65 -71 2.094
CH3COOCH3 methyl acetate 27 torsion A" 110 24 -86 4.574
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 95 -27 1.286
CH3CH2CH2Br n-propyl bromide 27 torsion A" 133 109 -24 1.225
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 A 125 101 -24 1.233
C3H6O 2-Propen-1-ol 22 A 377 304 -73 1.241
C3H6O 2-Propen-1-ol 24 A 188 99 -89 1.906
CH2ClCHO chloroacetaldehyde 15 torsion A 27 68 41 0.396
CH2ClCHO chloroacetaldehyde 9 A' 695 558 -137 1.246
CH2ClCHO chloroacetaldehyde 15 A" 59 161 102 0.366
C2H2O2 Ethanedial 7 torsion Au 127 190 63 0.668
CH3OCHO methyl formate 18 torsion A" 130 48 -82 2.687
C3F6 hexafluoropropene 21 A" 60 6 -54 9.314
C4H9N Pyrrolidine 36 A" 65 -17 -82 -3.777
C4H8O2 1,4-Dioxane 19 Au 288 218 -70 1.319
C2Cl4 Tetrachloroethylene 4 Au 110 89 -21 1.230
C5H8 Cyclopentene 18 torsion A' 254 117 -137 2.168
C4H8 cyclobutane 6 torsion A1 199 -125 -324 -1.595
C2H2N2O Furazan 15 B2 888 641 -247 1.385
CH2N4 1H-Tetrazole 10 A' 969 760 -209 1.274
CH2N4 1H-Tetrazole 11 A' 925 684 -241 1.352
C2H4O3 trioxolane124 21 B 193 152 -41 1.272
C4H4N2 Pyridazine 13 A2 421 342 -79 1.232
C2H2N4 sym-tetrazine 5 Au 335 264 -71 1.270
C2H2N4 sym-tetrazine 13 B2u 883 654 -229 1.351
C2H2N4 sym-tetrazine 18 B3u 254 106 -148 2.386
N2H4 Hydrazine 6 A 780 608 -172 1.282
COFCl Carbonic chloride fluoride 4 A' 501 392 -109 1.276
CBr2ClF dibromochlorofluoromethane 2 A' 806 628 -178 1.284
CBr2ClF dibromochlorofluoromethane 3 A' 460 374 -86 1.231
CBrCl2F bromodichlorofluoromethane 3 A' 502 398 -104 1.260
CBrCl2F bromodichlorofluoromethane 7 A" 838 638 -200 1.314
CBrCl2F bromodichlorofluoromethane 8 A" 392 320 -72 1.223
CBrClF2 Methane, bromochlorodifluoro- 2 A' 872 703 -168 1.239
CBrClF2 Methane, bromochlorodifluoro- 4 A' 433 339 -94 1.277
NH2CN cyanamide 6 A' 487 345 -142 1.410
C4H6O2 2,3-Butanedione 16 torsion Au 48 21 -27 2.249
C4H6O2 2,3-Butanedione 21 torsion Bg 240 49 -191 4.890
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 978 -413 1.422
C2N2 Cyanogen 4 Πg 503 768 265 0.655
F2CCCF2 tetrafluoroallene 4 B1 165 135 -30 1.222
Cl2CS Thiophosgene 2 A1 505 407 -98 1.242
Cl2CS Thiophosgene 5 B2 816 619 -197 1.317
C5H12 Propane, 2,2-dimethyl- 12 T1 203 335 132 0.606
C2H3NO3 Oxamic acid 3 A' 2600 3334 734 0.780
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.275
C2H3NO3 Oxamic acid 17 A" 815 661 -154 1.233
C2H3NO3 Oxamic acid 21 A" 162 110 -52 1.478
C3H6O Oxetane 7 A1 1018 814 -204 1.250
C3H6O Oxetane 23 B2 1228 924 -304 1.329
C3O2 Carbon suboxide 7 Πu 61 149 88 0.409
HCNO fulminic acid 5 torsion Π 224 500 276 0.448
Zn(CH3)2 dimethyl zinc 11 E' 134 -111 -245 -1.210
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 694 -2385 4.437
C5H8 1,4-Pentadiene 16 A 137 303 166 0.452
C5H8 1,4-Pentadiene 17 torsion A 102 69 -33 1.483
C5H8 1,4-Pentadiene 17 torsion A 102 69 -33 1.483
C5H8 1,4-Pentadiene 31 B 721 588 -133 1.227
C5H8 1,4-Pentadiene 33 torsion B 331 84 -247 3.946
CH2FCl fluorochloromethane 5 A' 760 581 -179 1.307
CH2FCl fluorochloromethane 6 A' 385 304 -81 1.265
CH2ClI chloroiodomethane 4 A' 740 581 -159 1.274
CHFClBr fluorochlorobromomethane 5 A 788 613 -175 1.286
CHFClBr fluorochlorobromomethane 7 A 427 344 -83 1.241
CBr3Cl tribromochloromethane 1 A1 747 574 -173 1.302
CBr2Cl2 dibromodichloromethane 8 B2 768 593 -175 1.295
CCl3I trichloroiodomethane 4 E 755 601 -154 1.257
C2H4F2 1,2-difluoroethane 18 Bu 295 226 -69 1.303
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 178 -49 1.276
CH3ONO Methyl nitrite 15 torsion A" 186 138 -48 1.343
CH3SSCH3 Disulfide, dimethyl 10 A 509 395 -114 1.290
CH3SSCH3 Disulfide, dimethyl 11 A 240 189 -51 1.271
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 80 -37 1.454
CH3SSCH3 Disulfide, dimethyl 23 B 274 221 -53 1.241
C6H6 Benzvalene 10 A1 996 769 -227 1.295
C6H10 2-Hexyne 25 A' 115 92 -23 1.252
C6H10 2-Hexyne 41 A" 88 70 -18 1.264
C3H7N Cyclopropylamine 12 A' 989 786 -203 1.258
H2CS- thioformaldehyde anion 4 B1 450 -204 -654 -2.210
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 513 176 0.657
C4N2 2-Butynedinitrile 6 Πg 504 920 416 0.548
C4N2 2-Butynedinitrile 8 Πu 472 698 226 0.676
C4H4 cyclobutadiene 14 B2u 719 575 -144 1.249
CaO Calcium monoxide 1 Σ 723 537 -186 1.346
GeO2 Germanium dioxide 3 Πu 196 -65 -261 -3.001
LiOH lithium hydroxide 3 Π 257 378 122 0.678
NaOH sodium hydroxide 3 torsion Π 300 46 -254 6.539
CHFClI fluorochloroiodomethane 5 A 764 584 -180 1.308
CHFClI fluorochloroiodomethane 7 A 418 332 -86 1.260
CCl2 dichloromethylene 2 A1 335 256 -79 1.307
CCl2 dichloromethylene 3 B2 758 548 -209 1.382
C5H10S 2H-Thiopyran, tetrahydro- 23 A' 194 157 -37 1.240
CFCl chlorofluoromethylene 2 A' 753 596 -157 1.263
CFCl chlorofluoromethylene 3 A' 447 322 -125 1.389
CF2Cl difluorochloromethyl radical 2 A' 761 608 -153 1.253
CFCl2 dichlorofluoromethyl radical 2 A' 747 512 -235 1.459
CFCl2 dichlorofluoromethyl radical 5 A" 919 670 -249 1.372
FCO+ Carbonyl fluoride cation 3 Π 650 495 -155 1.314
HCCl Chloromethylene 3 A' 812 607 -204 1.336
CH3OO methylperoxy radical 12 torsion A" 170 130 -40 1.311
CH3 Methyl radical 2 torsion A2" 606 477 -130 1.272
C2H2ClF 1-chloro-1-fluoroethylene 7 A' 700 573 -127 1.222
SF6 Sulfur Hexafluoride 1 A1g 774 597 -177 1.296
SF6 Sulfur Hexafluoride 4 T1u 616 412 -204 1.495
SF6 Sulfur Hexafluoride 5 T2g 525 348 -177 1.509
SF6 Sulfur Hexafluoride 6 T2u 347 224 -123 1.546
COHCl Formyl chloride 4 A' 739 595 -144 1.241
COHCl Formyl chloride 5 A' 457 360 -97 1.271
CH2OH Hydroxymethyl radical 9 torsion A 234 444 210 0.527
ClCO carbonyl monochloride 2 A' 570 394 -176 1.446
ClCO carbonyl monochloride 3 A' 335 176 -159 1.905
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 872 -264 1.303
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 144 -120 1.828
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 95 -263 3.764
C6H8 (Z)-hexa-1,3,5-triene 35 B2 479 687 208 0.697
C6H8 (Z)-hexa-1,3,5-triene 36 B2 243 353 110 0.688
HCCN cyanomethylene 4 Π 383 591 208 0.648
HCCN cyanomethylene 5 Π 129 358 229 0.360
SO2F2 Sulfuryl fluoride 1 A1 1269 998 -271 1.272
SO2F2 Sulfuryl fluoride 2 A1 848 657 -191 1.290
SO2F2 Sulfuryl fluoride 3 A1 544 376 -168 1.448
SO2F2 Sulfuryl fluoride 4 A1 385 241 -144 1.598
SO2F2 Sulfuryl fluoride 5 A2 388 257 -131 1.511
SO2F2 Sulfuryl fluoride 7 B1 539 345 -194 1.563
SO2F2 Sulfuryl fluoride 8 B2 1502 1162 -340 1.292
SO2F2 Sulfuryl fluoride 9 B2 553 366 -187 1.513
HNCS Isothiocyanic acid 4 A' 615 495 -120 1.243
HNCS Isothiocyanic acid 5 A' 469 370 -99 1.269
CH3SO2NH2 methanesulfonamide 10 A' 778 572 -206 1.360
CH3SO2NH2 methanesulfonamide 11 A' 689 495 -194 1.392
CH3SO2NH2 methanesulfonamide 12 A' 533 374 -159 1.425
CH3SO2NH2 methanesulfonamide 13 A' 493 310 -183 1.590
CH3SO2NH2 methanesulfonamide 14 A' 318 227 -91 1.402
CH3SO2NH2 methanesulfonamide 21 A" 429 269 -160 1.593
CCl3 Trichloromethyl radical 3 E 898 680 -218 1.320
NF2 Difluoroamino radical 2 A1 573 435 -138 1.316
CCl carbon monochloride 1 Σ 866 634 -232 1.367
CCl+ carbon monochloride cation 1 Σ 1165 862 -303 1.351
SiH2Cl2 dichlorosilane 3 A1 527 427 -100 1.236
SiH2Cl2 dichlorosilane 9 B2 590 483 -107 1.221
CH2Cl chloromethyl radical 4 B1 402 -261 -663 -1.537
HCP+ Phosphaethyne cation 2 Σ 1282 1034 -248 1.239
SO2 Sulfur dioxide 1 A1 1151 887 -265 1.298
SO2 Sulfur dioxide 2 A1 518 402 -116 1.289
SO2 Sulfur dioxide 3 B2 1362 1023 -339 1.331
SO3 Sulfur trioxide 1 A1' 1065 797 -268 1.336
SO3 Sulfur trioxide 2 A2" 498 296 -202 1.680
SO3 Sulfur trioxide 3 E' 1391 1059 -332 1.314
SO3 Sulfur trioxide 4 E' 530 382 -148 1.387
SeS- selenium monosulfide anion 1 Σ 466 364 -101 1.279
SeS Selenium monosulfide 1 Σ 552 427 -125 1.291
C2Cl2 dichloroacetylene 4 Πg 333 537 204 0.620
C2Cl2+ dichloroacetylene cation 4 Πg 318 582 264 0.546
HClO4 perchloric acid 2 A' 1307 988 -319 1.323
HClO4 perchloric acid 3 A' 1180 810 -370 1.457
HClO4 perchloric acid 4 A' 1038 677 -361 1.534
HClO4 perchloric acid 5 A' 711 461 -250 1.544
HClO4 perchloric acid 6 A' 569 325 -244 1.749
HClO4 perchloric acid 7 A' 548 297 -251 1.846
HClO4 perchloric acid 8 A' 405 195 -210 2.076
HClO4 perchloric acid 9 A" 1242 816 -426 1.522
HClO4 perchloric acid 10 A" 576 329 -247 1.751
HClO4 perchloric acid 11 A" 408 222 -186 1.835
HClO4 perchloric acid 12 A" 191 -183 -374 -1.043
ClFO3 Perchloryl fluoride 1 A1 1061 692 -369 1.534
ClFO3 Perchloryl fluoride 2 A1 715 480 -235 1.491
ClFO3 Perchloryl fluoride 3 A1 549 305 -244 1.798
ClFO3 Perchloryl fluoride 4 E 1315 834 -481 1.576
ClFO3 Perchloryl fluoride 5 E 589 332 -257 1.774
ClFO3 Perchloryl fluoride 6 E 405 210 -195 1.932
SiO2 silicon dioxide 3 Πu 273 128 -145 2.129
BF3+ boron trifluoride cation 5 B2 1791 1086 -705 1.649
PF5 Phosphorus pentafluoride 4 A2" 575 446 -129 1.289
PF5 Phosphorus pentafluoride 6 E' 533 413 -120 1.291
PF5 Phosphorus pentafluoride 8 E" 520 385 -135 1.349
NH3 Ammonia 2 torsion A1 950 769 -181 1.236
H2SO4 Sulfuric acid 4 A 831 607 -224 1.370
H2SO4 Sulfuric acid 5 A 548 389 -159 1.409
H2SO4 Sulfuric acid 6 A 422 334 -88 1.264
H2SO4 Sulfuric acid 7 A 379 237 -141 1.595
H2SO4 Sulfuric acid 8 A 224 135 -89 1.662
H2SO4 Sulfuric acid 12 B 882 679 -202 1.298
H2SO4 Sulfuric acid 13 B 558 355 -203 1.573
H2SO4 Sulfuric acid 14 B 506 351 -155 1.441
H2SO4 Sulfuric acid 15 torsion B 288 163 -125 1.764
H2SO4 Sulfuric acid 15 torsion B 288 163 -125 1.764
HNO3 Nitric acid 4 A' 1325 1083 -242 1.224
HNO3 Nitric acid 7 A' 579 462 -117 1.253
SOCl2 thionyl chloride 1 A' 1251 1012 -239 1.236
SOCl2 thionyl chloride 2 A' 492 352 -140 1.399
SOCl2 thionyl chloride 3 A' 344 224 -120 1.538
SOCl2 thionyl chloride 4 A' 194 104 -90 1.869
SOCl2 thionyl chloride 5 A" 455 354 -101 1.285
SOCl2 thionyl chloride 6 A" 284 198 -86 1.433
PCl3 Phosphorus trichloride 1 A1 504 396 -108 1.274
PCl3 Phosphorus trichloride 2 A1 252 174 -78 1.447
PCl3 Phosphorus trichloride 3 E 482 387 -95 1.247
PCl3 Phosphorus trichloride 4 E 198 132 -66 1.505
H2O2 Hydrogen peroxide 4 torsion A 371 77 -294 4.819
O2+ diatomic oxygen cation 1 Σg 1873 1328 -545 1.411
Cl2 Chlorine diatomic 1 Σg 554 437 -117 1.269
HN3+ Hydrazoic acid cation 4 A' 850 642 -208 1.324
MgF2 Magnesium fluoride 3 Πu 165 107 -58 1.538
F2O Difluorine monoxide 2 A1 461 369 -92 1.248
F2SO Thionyl Fluoride 1 A' 1335 1064 -271 1.255
F2SO Thionyl Fluoride 2 A' 808 652 -156 1.239
F2SO Thionyl Fluoride 3 A' 530 372 -158 1.426
F2SO Thionyl Fluoride 4 A' 378 231 -147 1.635
F2SO Thionyl Fluoride 6 A" 393 291 -102 1.351
FOOF Perfluoroperoxide 1 A 1210 918 -292 1.318
NF3 Nitrogen trifluoride 2 A1 647 493 -154 1.313
NF3 Nitrogen trifluoride 4 E 492 362 -130 1.358
PF3 Phosphorus trifluoride 2 A1 487 386 -101 1.262
PF3 Phosphorus trifluoride 4 E 344 279 -65 1.233
SF4 Sulfur tetrafluoride 1 A1 892 710 -181 1.255
SF4 Sulfur tetrafluoride 3 A1 532 361 -171 1.472
SF4 Sulfur tetrafluoride 4 A1 228 131 -97 1.743
SF4 Sulfur tetrafluoride 5 A2 412 319 -93 1.293
SF4 Sulfur tetrafluoride 7 B1 353 229 -124 1.539
SF4 Sulfur tetrafluoride 9 B2 475 365 -110 1.301
IF5 pentafluoroiodine 3 A1 318 247 -71 1.285
IF5 pentafluoroiodine 4 B1 276 222 -54 1.241
IF5 pentafluoroiodine 9 E 189 152 -37 1.243
SeF6 Selenium hexafluoride 4 T1u 437 334 -103 1.310
SeF6 Selenium hexafluoride 5 T2g 405 306 -99 1.324
SeF6 Selenium hexafluoride 6 T2u 264 183 -81 1.441
AlF3 Aluminum trifluoride 2 A2" 297 238 -59 1.246
BeF2 Beryllium fluoride 3 Πu 343 260 -82 1.316
BrF3 Bromine trifluoride 1 A1 675 506 -169 1.333
BrF3 Bromine trifluoride 2 A1 552 448 -104 1.233
BrF3 Bromine trifluoride 3 A1 242 149 -93 1.628
BrF3 Bromine trifluoride 6 B2 350 246 -104 1.421
HSO3F Fluorosulfonic acid 2 A 1486 1203 -283 1.235
HSO3F Fluorosulfonic acid 5 A 896 707 -189 1.267
HSO3F Fluorosulfonic acid 6 A 823 623 -200 1.321
HSO3F Fluorosulfonic acid 7 A 562 377 -185 1.492
HSO3F Fluorosulfonic acid 8 A 551 351 -200 1.569
HSO3F Fluorosulfonic acid 9 A 518 344 -174 1.505
HSO3F Fluorosulfonic acid 10 A 409 285 -124 1.436
HSO3F Fluorosulfonic acid 11 A 390 241 -149 1.616
HSO3F Fluorosulfonic acid 12 A 266 177 -89 1.501
KF Potassium Fluoride 1 Σ 423 315 -108 1.344
FNO Nitrosyl fluoride 1 A' 1844 1448 -396 1.274
FNO3 Fluorine nitrate 7 A' 303 227 -76 1.333
FNO3 Fluorine nitrate 8 A" 709 573 -136 1.238
BrF5 bromine pentafluoride 1 A1 683 512 -171 1.334
BrF5 bromine pentafluoride 2 A1 587 465 -122 1.263
BrF5 bromine pentafluoride 3 A1 369 213 -156 1.729
BrF5 bromine pentafluoride 4 B1 312 230 -82 1.354
BrF5 bromine pentafluoride 5 B2 535 433 -102 1.234
BrF5 bromine pentafluoride 8 E 415 265 -150 1.564
BrF5 bromine pentafluoride 9 E 237 169 -68 1.404
CaBr2 Calcium dibromide 3 Πu 72 40 -32 1.780
PBr3 Phosphorus tribromide 2 A1 162 116 -46 1.397
PBr3 Phosphorus tribromide 3 E 400 326 -74 1.225
PBr3 Phosphorus tribromide 4 E 116 84 -32 1.378
SiBr4 Silicon tetrabromide 1 A1 249 198 -51 1.256
ClF3 Chlorine trifluoride 1 A1 752 517 -235 1.456
ClF3 Chlorine trifluoride 2 A1 529 427 -102 1.240
ClF3 Chlorine trifluoride 3 A1 328 86 -242 3.824
ClF3 Chlorine trifluoride 4 B1 328 256 -72 1.281
ClF3 Chlorine trifluoride 6 B2 442 219 -223 2.018
ICl Iodine monochloride 1 Σ 381 312 -69 1.221
Cl2O Dichlorine monoxide 2 A1 296 242 -54 1.225
SO2Cl2 Sulfuryl chloride 1 A1 1205 912 -293 1.322
SO2Cl2 Sulfuryl chloride 2 A1 577 407 -170 1.416
SO2Cl2 Sulfuryl chloride 3 A1 408 243 -165 1.678
SO2Cl2 Sulfuryl chloride 4 A1 218 106 -112 2.065
SO2Cl2 Sulfuryl chloride 5 A2 282 151 -131 1.865
SO2Cl2 Sulfuryl chloride 6 B1 586 378 -208 1.551
SO2Cl2 Sulfuryl chloride 7 B1 388 220 -168 1.764
SO2Cl2 Sulfuryl chloride 8 B2 1434 1082 -352 1.325
SO2Cl2 Sulfuryl chloride 9 B2 362 199 -163 1.817
BrOCl Bromine hypochlorite 1 A' 676 537 -139 1.258
CaBr Calcium monobromide 1 Σ 284 223 -61 1.272
ClSSCl Disulfur dichloride 1 A 546 415 -131 1.317
ClSSCl Disulfur dichloride 2 A 466 351 -115 1.328
ClSSCl Disulfur dichloride 3 A 202 147 -55 1.373
ClSSCl Disulfur dichloride 4 torsion A 95 68 -27 1.389
ClSSCl Disulfur dichloride 5 B 461 356 -105 1.296
ClSSCl Disulfur dichloride 6 B 244 164 -80 1.486
SiHCl3 Trichlorosilane 2 A1 499 400 -99 1.248
SiHCl3 Trichlorosilane 3 A1 254 201 -53 1.266
NCl3 nitrogen trichloride 2 A1 349 272 -77 1.281
NCl3 nitrogen trichloride 3 E 642 521 -121 1.231
NCl3 nitrogen trichloride 4 E 257 196 -61 1.310
Cl3PO Phosphoryl chloride 2 A1 481 330 -151 1.456
Cl3PO Phosphoryl chloride 3 A1 266 176 -90 1.508
Cl3PO Phosphoryl chloride 4 E 590 414 -176 1.425
Cl3PO Phosphoryl chloride 5 E 333 236 -97 1.408
Cl3PO Phosphoryl chloride 6 E 187 127 -60 1.473
SbCl3 Antimony Trichloride 2 A1 153 121 -32 1.266
SiCl4 Silane, tetrachloro- 1 A1 424 337 -87 1.258
SiCl4 Silane, tetrachloro- 4 T2 221 180 -41 1.228
PCl5 Phosphorus pentachloride 1 A1' 394 275 -119 1.431
PCl5 Phosphorus pentachloride 3 A2" 465 377 -88 1.234
PCl5 Phosphorus pentachloride 4 A2" 299 209 -90 1.429
PCl5 Phosphorus pentachloride 5 E' 592 420 -172 1.410
PCl5 Phosphorus pentachloride 6 E' 273 185 -88 1.476
PCl5 Phosphorus pentachloride 7 E' 100 50 -50 1.990
PCl5 Phosphorus pentachloride 8 E" 282 181 -101 1.556
O3 Ozone 2 A1 705 536 -169 1.315
GeCl4 Germanium Tetrachloride 2 E 134 109 -25 1.226
OClO- Chlorine dioxide anion 1 A1 790 510 -280 1.548
OClO- Chlorine dioxide anion 2 A1 418 247 -171 1.694
OClO- Chlorine dioxide anion 3 B2 823 592 -231 1.390
OClO Chlorine dioxide 1 A1 946 642 -304 1.473
OClO Chlorine dioxide 2 A1 448 295 -153 1.518
OClO Chlorine dioxide 3 B2 1110 672 -438 1.653
GeCl2 Germanium dichloride 2 A1 160 127 -33 1.260
NO Nitric oxide 1 Σ 1876 1516 -360 1.238
NO2 Nitrogen dioxide 1 A1 1318 1046 -272 1.260
NO2 Nitrogen dioxide 3 B2 1618 1242 -376 1.303
BCl3+ Boron Trichloride cation 3 E' 1104 724 -380 1.524
NHF2 difluoramine 4 A' 500 386 -114 1.294
S8 Octasulfur 1 A1 475 375 -100 1.267
S8 Octasulfur 2 A1 218 155 -63 1.406
S8 Octasulfur 3 B1 411 221 -190 1.856
S8 Octasulfur 4 B2 243 163 -80 1.486
S8 Octasulfur 5 E1 471 369 -102 1.276
S8 Octasulfur 6 E1 191 137 -54 1.394
S8 Octasulfur 7 E2 475 366 -109 1.298
S8 Octasulfur 8 E2 152 103 -49 1.482
S8 Octasulfur 10 E3 437 296 -141 1.476
S8 Octasulfur 11 E3 248 175 -73 1.415
N2O4 Dinitrogen tetroxide 5 B1u 1261 1018 -243 1.239
N2O4 Dinitrogen tetroxide 8 B2u 1757 1418 -339 1.239
N2O4 Dinitrogen tetroxide 9 B2u 265 159 -106 1.671
N2O4 Dinitrogen tetroxide 10 B3g 1718 1406 -312 1.222
N2O3 Dinitrogen trioxide 1 A' 1832 1482 -350 1.236
N2O3 Dinitrogen trioxide 2 A' 1652 1339 -313 1.234
N2O3 Dinitrogen trioxide 9 torsion A" 63 137 74 0.460
SCl2 Sulfur dichloride 1 A1 525 404 -121 1.299
SCl2 Sulfur dichloride 2 A1 208 138 -70 1.503
SCl2 Sulfur dichloride 3 B2 535 394 -141 1.356
SF5 Sulfur pentafluoride 2 A1 633 509 -124 1.242
SF5 Sulfur pentafluoride 3 A1 554 293 -261 1.892
SF5 Sulfur pentafluoride 8 E 525 316 -209 1.662
SF5 Sulfur pentafluoride 9 E 387 210 -178 1.848
C3O Tricarbon monoxide 5 Π 109 187 78 0.582
Li2O dilithium oxide 3 Πu 112 61 -51 1.836
SiC2 Silicon dicarbide 3 B2 196 -151 -347 -1.302
C3 carbon trimer 3 Πu 63 99 36 0.640
PO2 Phosphorus dioxide 1 A1 1076 878 -198 1.226
PO2 Phosphorus dioxide 3 B2 1328 986 -341 1.346
C4 Carbon tetramer 4 Πg 323 160 -163 2.023
C4 Carbon tetramer 5 Πu 160 106 -54 1.516
P4 Phosphorus tetramer 1 A1 601 474 -127 1.267
P4 Phosphorus tetramer 2 E 361 285 -76 1.265
P4 Phosphorus tetramer 3 T2 467 360 -106 1.295
NCl nitrogen monochloride 1 Σ 817 652 -165 1.254
ClOOCl Dichlorine dioxide 5 B 653 505 -148 1.293
S3- Sulfur trimer anion 3 B2 594 407 -187 1.460
S3 Sulfur trimer 2 A1 281 424 143 0.662
BrNO Nitrosyl bromide 1 A' 1799 1435 -364 1.254
ClNO2 Nitryl chloride 6 B2 408 323 -85 1.264
P2H4 Diphosphine 6 A 437 348 -89 1.255
P2H4 Diphosphine 7 A 169 87 -82 1.940
GaCl3 Gallium trichloride 2 A2" 143 115 -28 1.242
PI3 Phosphorus triiodide 1 A1 303 248 -55 1.223
PI3 Phosphorus triiodide 2 A1 111 85 -26 1.301
PI3 Phosphorus triiodide 4 E 79 59 -20 1.331
H2S2 Disulfane 3 A 515 397 -117 1.295
H2S2 Disulfane 4 torsion A 417 320 -98 1.306
SeF4 Selenium tetrafluoride 4 A1 156 122 -34 1.274
SeF4 Selenium tetrafluoride 7 B1 250 185 -65 1.349
SeF4 Selenium tetrafluoride 9 B2 409 323 -86 1.265
SiH3Br bromosilane 3 A1 430 348 -82 1.236
SiH3Cl chlorosilane 3 A1 551 440 -111 1.253
SiI4 silicon tetraiodide 1 A1 168 133 -35 1.265
SiI4 silicon tetraiodide 3 T2 405 329 -76 1.233
F3PO Phosphoryl fluoride 3 A1 472 381 -91 1.237
F3PO Phosphoryl fluoride 5 E 482 358 -124 1.347
F3PO Phosphoryl fluoride 6 E 336 262 -74 1.281
D2S Hydrogen sulfide-d2 1 A1 1896 2386 490 0.795
D2S Hydrogen sulfide-d2 3 B2 1999 2413 414 0.828
SiCl2 Dichlorosilylene 1 A1 522 412 -110 1.266
SiCl2 Dichlorosilylene 2 A1 201 149 -52 1.350
SiCl2 Dichlorosilylene 3 B2 509 411 -98 1.238
HSiBr monobromosilylene 3 A' 413 329 -84 1.255
FSSF Difluorodisulfane 2 A 615 355 -260 1.730
FSSF Difluorodisulfane 3 A 301 180 -121 1.668
FSSF Difluorodisulfane 4 torsion A 183 138 -45 1.324
FSSF Difluorodisulfane 6 B 320 200 -120 1.598
XeF2 Xenon difluoride 1 Σg 517 345 -171 1.497
XeF2 Xenon difluoride 2 Σu 560 424 -136 1.321
XeF2 Xenon difluoride 3 Πu 213 153 -60 1.391
XeF4 Xenon tetrafluoride 1 A1g 554 388 -167 1.430
XeF4 Xenon tetrafluoride 2 A2u 291 201 -90 1.444
XeF4 Xenon tetrafluoride 3 B1g 524 375 -149 1.398
XeF4 Xenon tetrafluoride 4 B2g 218 173 -45 1.259
XeF4 Xenon tetrafluoride 5 B2u 216 118 -98 1.831
XeF4 Xenon tetrafluoride 6 Eu 586 472 -114 1.241
NH2- amino anion 1 A1 3122 2499 -623 1.249
NH2- amino anion 3 B2 3190 2539 -651 1.256
KrF2 Krypton difluoride 1 Σg 449 364 -85 1.232
KrF2 Krypton difluoride 3 Πu 235 172 -63 1.369
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1123 -400 1.356
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 343 -80 1.232
SF5Cl sulfur chloropentafluoride 2 A1 705 564 -141 1.250
SF5Cl sulfur chloropentafluoride 3 A1 603 416 -187 1.449
SF5Cl sulfur chloropentafluoride 4 A1 404 255 -149 1.582
SF5Cl sulfur chloropentafluoride 5 B1 504 326 -178 1.545
SF5Cl sulfur chloropentafluoride 9 E 592 376 -216 1.574
SF5Cl sulfur chloropentafluoride 10 E 441 271 -170 1.628
SF5Cl sulfur chloropentafluoride 11 E 273 145 -128 1.886
SF2 sulfur difluoride 2 A1 355 279 -76 1.273
HSSSH trisulfane 3 A 480 384 -96 1.251
HSSSH trisulfane 8 B 480 359 -121 1.338
HSSSH trisulfane 3 A' 480 383 -97 1.254
HSSSH trisulfane 5 A' 240 144 -96 1.668
HSSSH trisulfane 8 A" 480 360 -120 1.335
BrCl Bromine monochloride 1 Σ 441 358 -83 1.231
HOClO Chlorous acid 3 A 978 745 -233 1.313
HOClO Chlorous acid 4 A 592 456 -135 1.296
HSiCl Chlorosilylene 3 A' 523 410 -112 1.273
SiCl Clorosilylidyne 1 Σ 531 419 -112 1.267
H3O+ hydronium cation 2 A1 954 434 -520 2.198
ZnH2 Zinc hydride 2 Σu 1889 1531 -358 1.234
ZnH2 Zinc hydride 3 Πu 633 -321 -954 -1.968
SBr2 Sulfur dibromide 1 A1 405 324 -81 1.251
SBr2 Sulfur dibromide 3 B2 418 337 -81 1.239
SeCl2 Selenium Dichloride 1 A1 415 340 -75 1.222
SeCl2 Selenium Dichloride 2 A1 153 111 -42 1.374
C2H4O4 Formic acid dimer 2 Ag 2949 1885 -1064 1.564
C2H4O4 Formic acid dimer 18 Bu 2939 2162 -776 1.359
C2H4O4 Formic acid dimer 24 Bu 268 454 186 0.590
HS2 Thiosulfeno radical 3 A' 596 431 -166 1.385
ClONO2 Chlorine nitrate 1 A' 1737 1414 -323 1.228
ClONO2 Chlorine nitrate 7 A' 273 197 -76 1.385
ClONO2 Chlorine nitrate 8 A" 711 582 -129 1.222
SiBr Silicon monobromide 1 Σ 421 339 -83 1.244
SiBr+ Silicon monobromide cation 1 Σ 532 407 -125 1.306
NH4 Ammonium radical 2 E 1581 1203 -378 1.314
I3- triiodide 1 Σg 112 88 -24 1.268
SCl sulfur monochloride 1 Σ 577 440 -137 1.312
FOO Dioxygen monofluoride radical 1 A' 1487 1142 -345 1.302
K2O2 dipotassium dioxide 3 B1u 433 323 -110 1.341
PCl phosphorus chloride 1 Σ 547 416 -131 1.316
ClOO chloroperoxy radical 1 A' 1443 1181 -262 1.222
AsCl Arsenic monochloride 1 Σ 439 354 -85 1.240
FSN Thiazyl fluoride 1 A' 1372 1097 -275 1.251
BH3PH3 borane phosphine 5 A1 572 391 -181 1.461
BH3PH3 borane phosphine 12 E 447 363 -84 1.230
SiCl3 trichlorosilyl radical 1 A1 470 361 -109 1.302
SiCl3 trichlorosilyl radical 3 E 582 458 -124 1.271
AlCN Aluminum monocyanide 3 Π 132 241 109 0.547
B5H9 pentaborane9 13 B1 240 606 366 0.396
B5H9 pentaborane9 16 B2 1036 780 -256 1.329
B5H9 pentaborane9 18 B2 600 463 -137 1.295
B5H9 pentaborane9 22 E 1409 1068 -341 1.319
BBr Boron monobromide 1 Σ 677 536 -142 1.265
CaS Calcium sulfide 1 Σ 459 337 -122 1.363
BCl boron monochloride 1 Σ 829 636 -193 1.303
SSO Disulfur monoxide 1 A' 1166 924 -243 1.263
SSO Disulfur monoxide 2 A' 679 434 -245 1.566
SSO Disulfur monoxide 3 A' 380 261 -119 1.454
OBrO Bromine dioxide radical 1 A1 799 651 -148 1.227
OBrO Bromine dioxide radical 3 B2 849 688 -161 1.234
OPCl Phosphorus oxychloride 3 A' 492 226 -266 2.172
SeBr2 Selenium dibromide 2 A1 105 78 -27 1.346
S2 Sulfur diatomic 1 Σg 720 519 -201 1.386
S2N2 Disulfur dinitride 1 Ag 913 705 -208 1.296
S2N2 Disulfur dinitride 2 Ag 632 483 -149 1.308
S2N2 Disulfur dinitride 3 B1u 656 531 -125 1.235
S2N2 Disulfur dinitride 4 B2u 790 520 -270 1.519
S2N2 Disulfur dinitride 6 B3u 474 294 -180 1.611
H2POH Phosphinous acid 9 A" 375 190 -185 1.975
Mg2 Magnesium diatomic 1 Σg 48 86 38 0.556
CHFCl Chlorofluoromethyl radical 6 A 540 326 -214 1.654
NH2NO Nitrosamide 6 A 1059 851 -208 1.244
C5H6 Propellane 9 A2" 615 479 -136 1.284
ClS2 Sulfur chloride 1 A' 662 484 -178 1.367
ClS2 Sulfur chloride 2 A' 450 339 -111 1.326
ClS2 Sulfur chloride 3 A' 196 145 -51 1.355
BrONO2 Bromine nitrate 1 A' 1714 1396 -318 1.228
BrONO2 Bromine nitrate 8 A" 728 582 -146 1.250
ZnCH3 Zinc monomethyl 6 E 315 639 324 0.493
H2CNCN cyanamide, methylene 3 A' 2208 2966 758 0.745
H2CNCN cyanamide, methylene 4 A' 1621 2137 516 0.759
ClSO Sulfur chloride oxide 1 A' 1163 952 -211 1.222
C2H3NO Nitrosoethylene 11 A' 490 318 -172 1.539
SNO Nitrogen oxide sulfide 3 A' 792 439 -354 1.806
ONNO NO dimer 1 A1 1868 1490 -378 1.254
ONNO NO dimer 2 A1 239 464 225 0.516
ONNO NO dimer 3 A1 135 269 134 0.501
ONNO NO dimer 4 torsion A2 117 218 101 0.537
ONNO NO dimer 5 B2 1789 1363 -426 1.312
ONNO NO dimer 6 B2 429 641 212 0.669
INO Nitrosyl iodide 1 A' 1785 1429 -356 1.249
INO Nitrosyl iodide 2 A' 216 480 264 0.450
INO Nitrosyl iodide 3 A' 470 230 -240 2.043
SSCl2 Thiothionyl chloride 1 A' 699 507 -192 1.378
SSCl2 Thiothionyl chloride 2 A' 403 319 -84 1.264
AlNC Aluminum isocyanide 3 Π 100 161 61 0.621
SOH+ Sulfur Monoxide, protonated 2 A' 1150 942 -208 1.221
SFCl Sulfur chloride fluoride 2 A' 552 395 -157 1.397
SFCl Sulfur chloride fluoride 3 A' 277 183 -94 1.514
BrOO Bromine dioxide 1 A' 1487 1157 -330 1.285
BrONO Bromine nitrite 1 A' 1723 1390 -333 1.240
BrONO Bromine nitrite 1 A' 1651 1330 -321 1.241
HSO3 Hydroxysulfonyl radical 3 A 1296 837 -459 1.548
HSO3 Hydroxysulfonyl radical 4 A 1097 782 -315 1.403
HSO3 Hydroxysulfonyl radical 5 A 759 547 -213 1.389
HSO3 Hydroxysulfonyl radical 6 A 538 370 -168 1.455
ONONO Nitrosyl nitrite 6 B1 140 107 -33 1.305
ONONO Nitrosyl nitrite 7 B2 1697 1372 -325 1.237
ONONO Nitrosyl nitrite 9 B2 380 550 170 0.691
NSO sulfinyl amidogen 1 A' 1202 882 -320 1.362
NSO sulfinyl amidogen 2 A' 1010 560 -450 1.805