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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/3-21G
Calculated values were scaled by 0.9945.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CCl4 Carbon tetrachloride 1 A1 459 377 -82 1.219
C3H4O2 β–Propiolactone 21 A" 113 164 51 0.687
C4H10O Ethoxy ethane 12 A1 240 178 -62 1.351
C4H10O Ethoxy ethane 20 A2 137 107 -30 1.285
C4H10O Ethoxy ethane 28 B1 126 93 -33 1.355
CH3CONH2 Acetamide 20 A 259 399 141 0.648
CH3COOH Acetic acid 11 A' 657 534 -123 1.230
CH3COOH Acetic acid 18 torsion A" 93 74 -19 1.259
CH3OH Methyl alcohol 12 torsion A" 200 392 192 0.510
CHCl3 Chloroform 5 E 774 627 -147 1.235
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 472 -200 1.424
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 283 -99 1.352
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 232 -76 1.328
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 480 -215 1.447
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 223 -110 1.496
C2H6O2S Dimethyl sulfone 7 A1 703 487 -216 1.445
C2H6O2S Dimethyl sulfone 8 A1 496 367 -129 1.350
C2H6O2S Dimethyl sulfone 9 A1 294 220 -74 1.339
C2H6O2S Dimethyl sulfone 13 A2 326 181 -145 1.797
C2H6O2S Dimethyl sulfone 19 B1 396 254 -142 1.559
C2H6O2S Dimethyl sulfone 20 B1 262 143 -119 1.838
C2H6O2S Dimethyl sulfone 26 B2 771 541 -230 1.426
C2H6O2S Dimethyl sulfone 27 B2 465 283 -182 1.643
C2H4+ Ethylene cation 4 torsion Au 84 -607 -691 -0.138
CH3Cl Methyl chloride 3 A1 732 601 -131 1.219
HCN+ hydrogen cyanide cation 3 Π 760 1214 454 0.626
CH3SH+ Methanethiol cation 8 A' 687 525 -162 1.308
CH2BrCl Methane, bromochloro- 4 A' 744 596 -148 1.247
C2H3Cl Ethene, chloro- 8 A' 720 593 -127 1.213
CH2Cl2 Methylene chloride 9 B2 758 605 -153 1.252
CH2I2 Diiodomethane 3 A1 704 442 -262 1.593
CH2I2 Diiodomethane 4 A1 285 110 -175 2.583
CH2I2 Diiodomethane 7 B1 896 708 -188 1.265
CH2I2 Diiodomethane 9 B2 738 517 -221 1.426
CHONH2 formamide 12 torsion A" 289 449 161 0.642
HNCO Isocyanic acid 4 A' 777 624 -153 1.245
CH3SCH3 Dimethyl sulfide 7 A1 280 231 -49 1.214
CH3SCH3 Dimethyl sulfide 15 B1 183 151 -32 1.215
CH3SCH3+ dimethyl sulfide cation 6 A1 678 526 -152 1.290
CH3SCH3+ dimethyl sulfide cation 7 A1 284 234 -50 1.216
CH3SCH3+ dimethyl sulfide cation 15 B1 172 76 -96 2.261
CHBrCl2 Methane, bromodichloro- 8 A" 754 596 -158 1.265
CH3CHCl2 Ethane, 1,1-dichloro- 16 A" 704 576 -128 1.222
CH2CCl2 Ethene, 1,1-dichloro- 11 B2 800 656 -144 1.220
CH3COCl Acetyl Chloride 9 A' 445 353 -92 1.262
CHFCl2 fluorodichloromethane 4 A' 744 616 -129 1.209
CHFCl2 fluorodichloromethane 5 A' 458 367 -92 1.250
CHFCl2 fluorodichloromethane 6 A' 277 225 -52 1.232
CHFCl2 fluorodichloromethane 8 A" 807 613 -194 1.316
CHFCl2 fluorodichloromethane 9 A" 367 297 -70 1.237
CCl2O Phosgene 2 A1 567 442 -125 1.283
CCl2O Phosgene 5 B2 849 643 -206 1.321
CCl2O Phosgene 6 B2 440 354 -86 1.243
CHF2Cl difluorochloromethane 4 A' 812 637 -175 1.275
CHF2Cl difluorochloromethane 6 A' 413 314 -99 1.315
CHF2Cl difluorochloromethane 9 A" 366 288 -78 1.272
CH3NO2 Methane, nitro- 5 A' 1380 1115 -265 1.238
CBrCl3 Methane, bromotrichloro- 2 A1 422 349 -73 1.208
CFCl3 Trichloromonofluoromethane 2 A1 535 422 -113 1.268
CFCl3 Trichloromonofluoromethane 3 A1 350 283 -67 1.235
CFCl3 Trichloromonofluoromethane 4 E 847 671 -176 1.263
CFCl3 Trichloromonofluoromethane 5 E 394 324 -70 1.217
CF2Cl2 difluorodichloromethane 3 A1 458 356 -102 1.286
CF2Cl2 difluorodichloromethane 4 A1 262 213 -49 1.230
CF2Cl2 difluorodichloromethane 5 A2 322 259 -63 1.245
CF2Cl2 difluorodichloromethane 6 B1 902 701 -201 1.287
CF2Cl2 difluorodichloromethane 7 B1 437 343 -94 1.274
CF2Cl2 difluorodichloromethane 9 B2 446 349 -97 1.278
CF3Cl Methane, chlorotrifluoro- 3 A1 476 353 -123 1.347
CF3Cl Methane, chlorotrifluoro- 6 E 350 280 -70 1.252
SiCl3CH3 methyltrichlorosilane 4 A1 458 359 -99 1.276
C3F8 perfluoropropane 13 A2 276 202 -74 1.368
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 516 -116 1.225
CH2ClCHClCH3 Propane, 1,2-dichloro- 20 A 750 617 -133 1.215
CH3COOCH3 methyl acetate 26 torsion A" 136 88 -48 1.553
CH3COOCH3 methyl acetate 27 torsion A" 110 33 -77 3.296
C2Br4 tetrabromoethene 4 Au 66 54 -12 1.211
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 97 -25 1.260
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 74 -17 1.235
CH3CH2CH2Br n-propyl bromide 27 torsion A" 133 109 -24 1.223
CH3CH2CH2CH3 Butane 5 Ag 1442 414 -1028 3.486
CH3CH2CH2CH3 Butane 7 Ag 1361 809 -552 1.682
CH3CH2CH2CH3 Butane 35 Bu 964 3012 2048 0.320
CH2ClCH2Cl Ethane, 1,2-dichloro- 5 Ag 754 624 -130 1.208
CH2ClCH2Cl Ethane, 1,2-dichloro- 17 Bu 728 599 -129 1.216
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 A 125 97 -28 1.288
C3H6O 2-Propen-1-ol 22 A 377 301 -76 1.253
C3H6O 2-Propen-1-ol 24 A 188 103 -85 1.822
CH2ClCHO chloroacetaldehyde 12 A 742 613 -129 1.211
CH2ClCHO chloroacetaldehyde 15 torsion A 27 76 49 0.357
CH2ClCHO chloroacetaldehyde 9 A' 695 556 -139 1.251
CH2ClCHO chloroacetaldehyde 15 A" 59 164 105 0.359
C2H2O2 Ethanedial 7 torsion Au 127 196 69 0.650
CH3OCHO methyl formate 18 torsion A" 130 90 -40 1.444
C3F6 hexafluoropropene 13 A' 289 234 -55 1.236
C3F6 hexafluoropropene 21 A" 60 26 -34 2.269
CH3CH2CHO Propanal 24 torsion A" 135 107 -28 1.265
C4H9N Pyrrolidine 36 A" 65 49 -16 1.321
C4H8O2 1,4-Dioxane 19 Au 288 218 -70 1.319
CO2 Carbon dioxide 3 Πu 667 552 -115 1.209
C2Cl4 Tetrachloroethylene 4 Au 110 89 -21 1.233
C5H8 Cyclopentene 18 torsion A' 254 112 -142 2.258
CHClCHCl Ethene, 1,2-dichloro-, (E)- 11 Bu 828 677 -151 1.222
C6H12N2 Triethylenediamine 18 A2" 783 647 -136 1.210
C4H8 cyclobutane 6 torsion A1 199 151 -48 1.319
C2H2N2O Furazan 15 B2 888 633 -255 1.402
CH2N4 1H-Tetrazole 10 A' 969 751 -218 1.290
CH2N4 1H-Tetrazole 11 A' 925 678 -247 1.364
C2H4O3 trioxolane124 19 B 926 756 -170 1.224
C2H4O3 trioxolane124 21 B 193 148 -45 1.306
C4H4N2 Pyridazine 8 A1 964 786 -178 1.226
C4H4N2 Pyridazine 13 A2 421 346 -75 1.218
C2H2N4 sym-tetrazine 5 Au 335 266 -69 1.258
C2H2N4 sym-tetrazine 13 B2u 883 637 -246 1.386
C2H2N4 sym-tetrazine 18 B3u 254 114 -140 2.227
N2H4 Hydrazine 6 A 780 616 -164 1.267
COFCl Carbonic chloride fluoride 4 A' 501 391 -110 1.282
COFCl Carbonic chloride fluoride 5 A' 415 337 -78 1.232
CBr2ClF dibromochlorofluoromethane 2 A' 806 622 -184 1.296
CBr2ClF dibromochlorofluoromethane 3 A' 460 372 -88 1.237
CBrCl2F bromodichlorofluoromethane 3 A' 502 397 -105 1.264
CBrCl2F bromodichlorofluoromethane 7 A" 838 633 -205 1.324
CBrCl2F bromodichlorofluoromethane 8 A" 392 316 -76 1.240
CBrClF2 Methane, bromochlorodifluoro- 2 A' 872 695 -176 1.254
CBrClF2 Methane, bromochlorodifluoro- 4 A' 433 337 -96 1.286
CBrClF2 Methane, bromochlorodifluoro- 8 A" 408 335 -73 1.218
CBrClF2 Methane, bromochlorodifluoro- 9 A" 307 250 -57 1.230
CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 10 Bu 892 726 -166 1.229
CHF2CH2F Ethane, 1,1,2-trifluoro 17 A 247 203 -44 1.219
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 975 -416 1.427
C2N2 Cyanogen 4 Πg 503 779 276 0.646
F2CCCF2 tetrafluoroallene 4 B1 165 135 -30 1.220
Cl2CS Thiophosgene 2 A1 505 405 -100 1.246
Cl2CS Thiophosgene 5 B2 816 617 -199 1.323
C5H12 Propane, 2,2-dimethyl- 12 T1 203 322 119 0.630
C2H3NO3 Oxamic acid 3 A' 2600 3276 676 0.794
C2H3NO3 Oxamic acid 15 A' 328 253 -75 1.299
C2H3NO3 Oxamic acid 16 A" 984 813 -171 1.210
C2H3NO3 Oxamic acid 17 A" 815 659 -156 1.236
C2H3NO3 Oxamic acid 21 A" 162 115 -47 1.414
C3H6O Oxetane 7 A1 1018 809 -209 1.258
C3H6O Oxetane 23 B2 1228 919 -309 1.336
C3O2 Carbon suboxide 7 Πu 61 153 92 0.398
HCNO fulminic acid 5 torsion Π 224 498 274 0.450
CH3OC2H5 Ethane, methoxy- 29 A" 248 205 -43 1.208
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 699 -2380 4.405
C5H8 1,4-Pentadiene 16 A 137 302 165 0.454
C5H8 1,4-Pentadiene 17 torsion A 102 82 -20 1.245
C5H8 1,4-Pentadiene 17 torsion A 102 82 -20 1.245
CH2ClCHCHCH3 2-Butene, 1-chloro- 24 A 690 554 -136 1.245
CH2FCl fluorochloromethane 5 A' 760 579 -181 1.312
CH2FCl fluorochloromethane 6 A' 385 301 -84 1.278
CH2ClI chloroiodomethane 4 A' 740 581 -159 1.274
CHFClBr fluorochlorobromomethane 5 A 788 611 -177 1.289
CHFClBr fluorochlorobromomethane 7 A 427 341 -86 1.252
P(CH3)3 trimethylphosphine 22 E 259 176 -83 1.471
CBr3Cl tribromochloromethane 1 A1 747 573 -174 1.303
CBr2Cl2 dibromodichloromethane 8 B2 768 590 -178 1.303
CCl3I trichloroiodomethane 4 E 755 601 -154 1.256
CCl3I trichloroiodomethane 6 E 188 153 -35 1.229
CH3NO3 Methyl nitrate 11 A' 578 470 -108 1.231
CH3NO3 Methyl nitrate 16 A" 758 608 -150 1.246
C2H4F2 1,2-difluoroethane 18 Bu 295 218 -77 1.351
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 174 -53 1.307
CH3ONO Methyl nitrite 15 torsion A" 186 108 -78 1.715
CH3SSCH3 Disulfide, dimethyl 10 A 509 393 -116 1.296
CH3SSCH3 Disulfide, dimethyl 11 A 240 179 -61 1.338
CH3SSCH3 Disulfide, dimethyl 12 A 134 105 -29 1.273
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 70 -47 1.664
CH3SSCH3 Disulfide, dimethyl 23 B 274 208 -66 1.315
C6H6 Benzvalene 6 A1 1367 1128 -239 1.212
C6H6 Benzvalene 10 A1 996 765 -231 1.302
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 9 A' 779 644 -135 1.209
H2CS- thioformaldehyde anion 4 B1 450 -207 -657 -2.169
CH3NO nitrosomethane 7 A' 842 662 -180 1.272
CDCl3 trichloromethane-d 5 E 749 614 -135 1.221
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 508 171 0.663
C4N2 2-Butynedinitrile 6 Πg 504 936 432 0.539
C4N2 2-Butynedinitrile 8 Πu 472 709 237 0.666
CD3Cl methyl chloride d3 3 A1 701 579 -122 1.212
C4H4 cyclobutadiene 14 B2u 719 584 -135 1.230
CaO Calcium monoxide 1 Σ 723 538 -184 1.343
GeO2 Germanium dioxide 3 Πu 196 -84 -279 -2.339
LiOH lithium hydroxide 3 Π 257 397 141 0.646
SiF2+ Silicon difluoride cation 2 A1 350 262 -88 1.338
CHFClI fluorochloroiodomethane 5 A 764 581 -183 1.314
CHFClI fluorochloroiodomethane 7 A 418 328 -90 1.273
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 219 75 0.656
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.326
CCl2 dichloromethylene 2 A1 335 254 -82 1.322
CCl2 dichloromethylene 3 B2 758 553 -205 1.372
CFCl chlorofluoromethylene 2 A' 753 597 -156 1.262
CFCl chlorofluoromethylene 3 A' 447 321 -126 1.391
CF2Cl difluorochloromethyl radical 2 A' 761 603 -158 1.262
CFCl2 dichlorofluoromethyl radical 2 A' 747 512 -235 1.458
CFCl2 dichlorofluoromethyl radical 5 A" 919 668 -251 1.376
FCO+ Carbonyl fluoride cation 3 Π 650 488 -162 1.333
HCCl Chloromethylene 3 A' 812 615 -197 1.320
CH3OO methylperoxy radical 12 torsion A" 170 127 -43 1.336
CH3 Methyl radical 2 torsion A2" 606 483 -124 1.256
C2H2ClF 1-chloro-1-fluoroethylene 7 A' 700 572 -129 1.225
SF6 Sulfur Hexafluoride 1 A1g 774 582 -191 1.329
SF6 Sulfur Hexafluoride 4 T1u 616 397 -218 1.550
SF6 Sulfur Hexafluoride 5 T2g 525 334 -191 1.572
SF6 Sulfur Hexafluoride 6 T2u 347 209 -138 1.656
HOCO Hydrocarboxyl radical 4 A' 1088 893 -195 1.218
COHCl Formyl chloride 4 A' 739 593 -145 1.245
COHCl Formyl chloride 5 A' 457 359 -98 1.273
CH2OH Hydroxymethyl radical 9 torsion A 234 439 205 0.533
ClCO carbonyl monochloride 2 A' 570 407 -163 1.400
ClCO carbonyl monochloride 3 A' 335 186 -149 1.799
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 869 -267 1.308
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 156 -108 1.695
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 103 -255 3.474
C6H8 (Z)-hexa-1,3,5-triene 35 B2 479 687 208 0.697
C6H8 (Z)-hexa-1,3,5-triene 36 B2 243 352 109 0.690
HCCN cyanomethylene 4 Π 383 602 219 0.636
HCCN cyanomethylene 5 Π 129 366 237 0.352
ClNO Nitrosyl chloride 1 A' 1800 1482 -318 1.214
SO2F2 Sulfuryl fluoride 1 A1 1269 978 -291 1.297
SO2F2 Sulfuryl fluoride 2 A1 848 644 -204 1.317
SO2F2 Sulfuryl fluoride 3 A1 544 370 -174 1.471
SO2F2 Sulfuryl fluoride 4 A1 385 234 -151 1.648
SO2F2 Sulfuryl fluoride 5 A2 388 253 -135 1.534
SO2F2 Sulfuryl fluoride 6 B1 885 715 -170 1.238
SO2F2 Sulfuryl fluoride 7 B1 539 338 -201 1.596
SO2F2 Sulfuryl fluoride 8 B2 1502 1136 -366 1.322
SO2F2 Sulfuryl fluoride 9 B2 553 359 -194 1.539
HNCS Isothiocyanic acid 4 A' 615 498 -117 1.235
HNCS Isothiocyanic acid 5 A' 469 385 -85 1.220
CH3SO2NH2 methanesulfonamide 10 A' 778 564 -214 1.379
CH3SO2NH2 methanesulfonamide 11 A' 689 488 -201 1.412
CH3SO2NH2 methanesulfonamide 12 A' 533 367 -166 1.451
CH3SO2NH2 methanesulfonamide 13 A' 493 298 -195 1.656
CH3SO2NH2 methanesulfonamide 14 A' 318 221 -97 1.442
CH3SO2NH2 methanesulfonamide 21 A" 429 259 -170 1.660
CCl3 Trichloromethyl radical 3 E 898 677 -221 1.326
OH Hydroxyl radical 1 Σ 3570 3075 -495 1.161
OH+ hydoxyl cation 1 Σ 2956 2539 -417 1.164
CHCl2 dichloromethyl radical 6 A" 902 687 -215 1.312
CHCl2+ dichloromethyl cation 2 A1 860 700 -160 1.228
NF2 Difluoroamino radical 2 A1 573 428 -145 1.338
CCl carbon monochloride 1 Σ 866 642 -224 1.349
CCl+ carbon monochloride cation 1 Σ 1165 860 -305 1.354
SiH2Cl2 dichlorosilane 3 A1 527 424 -103 1.242
SiH2Cl2 dichlorosilane 9 B2 590 482 -108 1.223
CH2Cl chloromethyl radical 3 A1 827 682 -145 1.213
CH2Cl chloromethyl radical 4 B1 402 -261 -663 -1.539
CH2Cl+ chloromethyl cation 3 A1 1038 849 -189 1.222
HCP+ Phosphaethyne cation 2 Σ 1282 1038 -244 1.235
TeO2 Tellurium Dioxide 1 A1 823 255 -568 3.223
SO2 Sulfur dioxide 1 A1 1151 868 -284 1.327
SO2 Sulfur dioxide 2 A1 518 397 -121 1.304
SO2 Sulfur dioxide 3 B2 1362 1002 -360 1.359
SO3 Sulfur trioxide 1 A1' 1065 780 -285 1.366
SO3 Sulfur trioxide 2 A2" 498 292 -206 1.707
SO3 Sulfur trioxide 3 E' 1391 1033 -358 1.347
SO3 Sulfur trioxide 4 E' 530 379 -151 1.400
C2Cl2 dichloroacetylene 4 Πg 333 526 193 0.633
HClO4 perchloric acid 2 A' 1307 961 -346 1.360
HClO4 perchloric acid 3 A' 1180 794 -386 1.486
HClO4 perchloric acid 4 A' 1038 662 -376 1.567
HClO4 perchloric acid 5 A' 711 453 -258 1.571
HClO4 perchloric acid 6 A' 569 318 -251 1.791
HClO4 perchloric acid 7 A' 548 289 -259 1.898
HClO4 perchloric acid 8 A' 405 187 -218 2.170
HClO4 perchloric acid 9 A" 1242 801 -441 1.551
HClO4 perchloric acid 10 A" 576 321 -255 1.797
HClO4 perchloric acid 11 A" 408 215 -193 1.898
HClO4 perchloric acid 12 A" 191 -192 -383 -0.993
ClFO3 Perchloryl fluoride 1 A1 1061 680 -381 1.560
ClFO3 Perchloryl fluoride 2 A1 715 482 -233 1.485
ClFO3 Perchloryl fluoride 3 A1 549 300 -249 1.830
ClFO3 Perchloryl fluoride 4 E 1315 820 -495 1.603
ClFO3 Perchloryl fluoride 5 E 589 325 -264 1.812
ClFO3 Perchloryl fluoride 6 E 405 205 -200 1.978
SiO2 silicon dioxide 3 Πu 273 116 -157 2.354
BF3+ boron trifluoride cation 5 B2 1791 1117 -674 1.603
PF5 Phosphorus pentafluoride 4 A2" 575 441 -134 1.305
PF5 Phosphorus pentafluoride 6 E' 533 407 -126 1.308
PF5 Phosphorus pentafluoride 8 E" 520 379 -141 1.372
HF Hydrogen fluoride 1 Σ 3961 3435 -527 1.153
H2SO4 Sulfuric acid 3 A 1136 937 -199 1.212
H2SO4 Sulfuric acid 4 A 831 595 -237 1.398
H2SO4 Sulfuric acid 5 A 548 384 -164 1.426
H2SO4 Sulfuric acid 6 A 422 349 -73 1.210
H2SO4 Sulfuric acid 7 A 379 230 -149 1.647
H2SO4 Sulfuric acid 8 A 224 149 -75 1.502
H2SO4 Sulfuric acid 10 B 1452 1177 -276 1.234
H2SO4 Sulfuric acid 12 B 882 667 -215 1.323
H2SO4 Sulfuric acid 13 B 558 355 -203 1.574
H2SO4 Sulfuric acid 14 B 506 347 -159 1.458
H2SO4 Sulfuric acid 15 torsion B 288 178 -109 1.614
H2SO4 Sulfuric acid 15 torsion B 288 178 -109 1.614
HNO3 Nitric acid 4 A' 1325 1074 -251 1.234
HNO3 Nitric acid 7 A' 579 449 -130 1.288
HNO3 Nitric acid 8 A" 762 617 -145 1.234
SOCl2 thionyl chloride 1 A' 1251 990 -261 1.264
SOCl2 thionyl chloride 2 A' 492 345 -147 1.425
SOCl2 thionyl chloride 3 A' 344 219 -125 1.570
SOCl2 thionyl chloride 4 A' 194 98 -96 1.974
SOCl2 thionyl chloride 5 A" 455 351 -104 1.295
SOCl2 thionyl chloride 6 A" 284 196 -88 1.451
PCl3 Phosphorus trichloride 1 A1 504 393 -111 1.283
PCl3 Phosphorus trichloride 2 A1 252 168 -84 1.497
PCl3 Phosphorus trichloride 3 E 482 386 -96 1.249
PCl3 Phosphorus trichloride 4 E 198 127 -71 1.561
H2O2 Hydrogen peroxide 4 torsion A 371 78 -293 4.734
H2O Water 1 A1 3657 3224 -433 1.134
O2+ diatomic oxygen cation 1 Σg 1873 1325 -548 1.413
Cl2 Chlorine diatomic 1 Σg 554 441 -114 1.258
HNO2 Nitrous acid 2 A' 1700 1398 -302 1.216
HN3+ Hydrazoic acid cation 4 A' 850 619 -231 1.374
MgF2 Magnesium fluoride 3 Πu 165 91 -74 1.818
F2O Difluorine monoxide 2 A1 461 358 -103 1.289
F2SO Thionyl Fluoride 1 A' 1335 1041 -294 1.282
F2SO Thionyl Fluoride 2 A' 808 642 -167 1.260
F2SO Thionyl Fluoride 3 A' 530 364 -167 1.459
F2SO Thionyl Fluoride 4 A' 378 223 -155 1.695
F2SO Thionyl Fluoride 6 A" 393 285 -107 1.377
FOOF Perfluoroperoxide 1 A 1210 912 -298 1.327
NF3 Nitrogen trifluoride 2 A1 647 485 -162 1.335
NF3 Nitrogen trifluoride 4 E 492 353 -139 1.392
PF3 Phosphorus trifluoride 2 A1 487 381 -106 1.279
PF3 Phosphorus trifluoride 4 E 344 275 -69 1.252
SF4 Sulfur tetrafluoride 1 A1 892 695 -197 1.284
SF4 Sulfur tetrafluoride 3 A1 532 349 -183 1.525
SF4 Sulfur tetrafluoride 4 A1 228 125 -103 1.830
SF4 Sulfur tetrafluoride 5 A2 412 303 -109 1.359
SF4 Sulfur tetrafluoride 7 B1 353 225 -128 1.572
SF4 Sulfur tetrafluoride 9 B2 475 351 -124 1.354
IF5 pentafluoroiodine 3 A1 318 238 -80 1.337
IF5 pentafluoroiodine 4 B1 276 217 -59 1.273
IF5 pentafluoroiodine 8 E 324 259 -65 1.253
IF5 pentafluoroiodine 9 E 189 148 -41 1.276
SeF6 Selenium hexafluoride 4 T1u 437 326 -111 1.340
SeF6 Selenium hexafluoride 5 T2g 405 295 -110 1.374
SeF6 Selenium hexafluoride 6 T2u 264 175 -89 1.508
AlF3 Aluminum trifluoride 2 A2" 297 231 -66 1.283
AsF5 Arsenic pentafluoride 6 E' 372 305 -67 1.220
AsF5 Arsenic pentafluoride 8 E" 386 313 -73 1.232
BeF2 Beryllium fluoride 3 Πu 343 261 -81 1.311
BrF3 Bromine trifluoride 1 A1 675 494 -181 1.366
BrF3 Bromine trifluoride 2 A1 552 445 -107 1.240
BrF3 Bromine trifluoride 3 A1 242 143 -99 1.687
BrF3 Bromine trifluoride 6 B2 350 236 -114 1.485
KF Potassium Fluoride 1 Σ 423 326 -98 1.300
FNO Nitrosyl fluoride 1 A' 1844 1430 -414 1.289
FNO3 Fluorine nitrate 1 A' 1759 1426 -333 1.233
BrF5 bromine pentafluoride 1 A1 683 502 -181 1.359
BrF5 bromine pentafluoride 2 A1 587 465 -122 1.263
BrF5 bromine pentafluoride 3 A1 369 202 -167 1.829
BrF5 bromine pentafluoride 4 B1 312 221 -91 1.413
BrF5 bromine pentafluoride 5 B2 535 436 -99 1.227
BrF5 bromine pentafluoride 8 E 415 252 -163 1.649
BrF5 bromine pentafluoride 9 E 237 164 -73 1.445
CaBr2 Calcium dibromide 3 Πu 72 40 -32 1.799
PBr3 Phosphorus tribromide 1 A1 380 311 -69 1.223
PBr3 Phosphorus tribromide 2 A1 162 113 -49 1.432
PBr3 Phosphorus tribromide 3 E 400 330 -70 1.213
PBr3 Phosphorus tribromide 4 E 116 82 -34 1.419
SiBr4 Silicon tetrabromide 1 A1 249 194 -55 1.283
ClF3 Chlorine trifluoride 1 A1 752 506 -246 1.486
ClF3 Chlorine trifluoride 2 A1 529 431 -98 1.228
ClF3 Chlorine trifluoride 3 A1 328 72 -256 4.541
ClF3 Chlorine trifluoride 4 B1 328 259 -69 1.268
ClF3 Chlorine trifluoride 6 B2 442 206 -236 2.149
HOCl hypochlorous acid 1 A' 3609 3175 -434 1.137
ICl Iodine monochloride 1 Σ 381 311 -70 1.225
Cl2O Dichlorine monoxide 2 A1 296 236 -60 1.257
Cl2O Dichlorine monoxide 3 B2 686 561 -125 1.222
SO2Cl2 Sulfuryl chloride 1 A1 1205 889 -316 1.355
SO2Cl2 Sulfuryl chloride 2 A1 577 403 -174 1.431
SO2Cl2 Sulfuryl chloride 3 A1 408 238 -170 1.713
SO2Cl2 Sulfuryl chloride 4 A1 218 100 -118 2.181
SO2Cl2 Sulfuryl chloride 5 A2 282 147 -135 1.914
SO2Cl2 Sulfuryl chloride 6 B1 586 370 -216 1.584
SO2Cl2 Sulfuryl chloride 7 B1 388 215 -173 1.805
SO2Cl2 Sulfuryl chloride 8 B2 1434 1051 -383 1.365
SO2Cl2 Sulfuryl chloride 9 B2 362 195 -167 1.852
BrOCl Bromine hypochlorite 1 A' 676 532 -143 1.269
CaBr Calcium monobromide 1 Σ 284 231 -52 1.226
ClSSCl Disulfur dichloride 1 A 546 415 -131 1.317
ClSSCl Disulfur dichloride 2 A 466 345 -121 1.349
ClSSCl Disulfur dichloride 3 A 202 139 -63 1.450
ClSSCl Disulfur dichloride 4 torsion A 95 59 -36 1.604
ClSSCl Disulfur dichloride 5 B 461 351 -110 1.314
ClSSCl Disulfur dichloride 6 B 244 154 -90 1.584
SiHCl3 Trichlorosilane 2 A1 499 397 -102 1.257
SiHCl3 Trichlorosilane 3 A1 254 201 -53 1.263
SiHCl3 Trichlorosilane 5 E 600 495 -105 1.211
NCl3 nitrogen trichloride 2 A1 349 266 -83 1.312
NCl3 nitrogen trichloride 3 E 642 525 -117 1.224
NCl3 nitrogen trichloride 4 E 257 191 -66 1.344
Cl3PO Phosphoryl chloride 2 A1 481 327 -154 1.473
Cl3PO Phosphoryl chloride 3 A1 266 172 -94 1.547
Cl3PO Phosphoryl chloride 4 E 590 410 -180 1.438
Cl3PO Phosphoryl chloride 5 E 333 235 -98 1.417
Cl3PO Phosphoryl chloride 6 E 187 123 -64 1.523
SbCl3 Antimony Trichloride 2 A1 153 118 -35 1.295
SbCl3 Antimony Trichloride 4 E 122 98 -24 1.245
SiCl4 Silane, tetrachloro- 1 A1 424 332 -92 1.279
SiCl4 Silane, tetrachloro- 4 T2 221 179 -42 1.234
PCl5 Phosphorus pentachloride 1 A1' 394 271 -123 1.454
PCl5 Phosphorus pentachloride 3 A2" 465 374 -91 1.242
PCl5 Phosphorus pentachloride 4 A2" 299 203 -96 1.473
PCl5 Phosphorus pentachloride 5 E' 592 413 -179 1.432
PCl5 Phosphorus pentachloride 6 E' 273 180 -93 1.514
PCl5 Phosphorus pentachloride 7 E' 100 53 -47 1.900
PCl5 Phosphorus pentachloride 8 E" 282 175 -107 1.613
O3 Ozone 2 A1 705 527 -178 1.338
GeCl4 Germanium Tetrachloride 2 E 134 109 -25 1.232
OClO- Chlorine dioxide anion 1 A1 790 499 -291 1.583
OClO- Chlorine dioxide anion 2 A1 418 234 -184 1.785
OClO- Chlorine dioxide anion 3 B2 823 586 -237 1.403
OClO Chlorine dioxide 1 A1 946 627 -318 1.507
OClO Chlorine dioxide 2 A1 448 287 -161 1.561
OClO Chlorine dioxide 3 B2 1110 664 -446 1.673
GeCl2 Germanium dichloride 2 A1 160 124 -36 1.288
NO Nitric oxide 1 Σ 1876 1508 -368 1.244
NO2 Nitrogen dioxide 1 A1 1318 1041 -277 1.266
NO2 Nitrogen dioxide 3 B2 1618 1226 -392 1.320
NO2+ Nitrogen dioxide cation 1 Σg 1397 1131 -266 1.235
NO2+ Nitrogen dioxide cation 2 Σu 2362 1901 -461 1.243
BCl3+ Boron Trichloride cation 3 E' 1104 733 -371 1.506
NHF2 difluoramine 4 A' 500 377 -123 1.326
S8 Octasulfur 1 A1 475 373 -102 1.274
S8 Octasulfur 2 A1 218 152 -66 1.433
S8 Octasulfur 3 B1 411 213 -198 1.928
S8 Octasulfur 4 B2 243 158 -85 1.534
S8 Octasulfur 5 E1 471 367 -104 1.282
S8 Octasulfur 6 E1 191 136 -55 1.408
S8 Octasulfur 7 E2 475 364 -111 1.303
S8 Octasulfur 8 E2 152 99 -53 1.534
S8 Octasulfur 10 E3 437 292 -145 1.498
S8 Octasulfur 11 E3 248 173 -75 1.431
N2O4 Dinitrogen tetroxide 5 B1u 1261 1012 -249 1.246
N2O4 Dinitrogen tetroxide 7 B2g 657 542 -115 1.211
N2O4 Dinitrogen tetroxide 8 B2u 1757 1397 -360 1.257
N2O4 Dinitrogen tetroxide 9 B2u 265 143 -122 1.851
N2O4 Dinitrogen tetroxide 10 B3g 1718 1387 -331 1.239
N2O4 Dinitrogen tetroxide 12 B3u 425 342 -83 1.244
N2O3 Dinitrogen trioxide 1 A' 1832 1468 -364 1.248
N2O3 Dinitrogen trioxide 2 A' 1652 1323 -329 1.248
N2O3 Dinitrogen trioxide 3 A' 1305 1077 -228 1.212
N2O3 Dinitrogen trioxide 9 torsion A" 63 142 79 0.442
SCl2 Sulfur dichloride 1 A1 525 404 -121 1.300
SCl2 Sulfur dichloride 2 A1 208 134 -74 1.547
SCl2 Sulfur dichloride 3 B2 535 398 -137 1.343
SF5 Sulfur pentafluoride 2 A1 633 503 -130 1.258
SF5 Sulfur pentafluoride 3 A1 554 277 -277 2.002
SF5 Sulfur pentafluoride 7 E 818 670 -148 1.221
SF5 Sulfur pentafluoride 8 E 525 304 -221 1.728
SF5 Sulfur pentafluoride 9 E 387 201 -186 1.925
C3O Tricarbon monoxide 5 Π 109 191 82 0.570
NS Mononitrogen monosulfide 1 Σ 1204 989 -215 1.217
Li2O dilithium oxide 3 Πu 112 54 -57 2.054
SiC2 Silicon dicarbide 3 B2 196 -128 -324 -1.540
SiP Silicon monophosphide 1 Σ 611 504 -107 1.211
MgOH magnesium hydroxide 3 torsion Π 188 108 -80 1.745
PO2 Phosphorus dioxide 1 A1 1076 874 -202 1.231
PO2 Phosphorus dioxide 3 B2 1328 987 -340 1.345
CaOH Calcium monohydroxide 3 Π 353 267 -86 1.321
C4 Carbon tetramer 4 Πg 323 -101 -424 -3.211
C4 Carbon tetramer 5 Πu 160 104 -56 1.545
P4 Phosphorus tetramer 1 A1 601 486 -115 1.236
P4 Phosphorus tetramer 2 E 361 284 -77 1.272
P4 Phosphorus tetramer 3 T2 467 359 -108 1.300
NCl nitrogen monochloride 1 Σ 817 664 -153 1.231
ClOOCl Dichlorine dioxide 5 B 653 501 -152 1.303
ClOOCl Dichlorine dioxide 6 B 419 341 -78 1.228
S3- Sulfur trimer anion 3 B2 594 408 -186 1.456
S3 Sulfur trimer 2 A1 281 424 143 0.663
BrNO Nitrosyl bromide 1 A' 1799 1427 -372 1.261
ClNO2 Nitryl chloride 4 B1 652 534 -118 1.222
ClNO2 Nitryl chloride 6 B2 408 314 -94 1.300
P2H4 Diphosphine 6 A 437 349 -88 1.253
P2H4 Diphosphine 7 A 169 92 -77 1.836
GaCl3 Gallium trichloride 2 A2" 143 118 -25 1.217
PI3 Phosphorus triiodide 1 A1 303 244 -59 1.240
PI3 Phosphorus triiodide 2 A1 111 82 -29 1.347
PI3 Phosphorus triiodide 4 E 79 57 -22 1.390
H2S2 Disulfane 3 A 515 399 -116 1.291
H2S2 Disulfane 4 torsion A 417 313 -104 1.333
SeF4 Selenium tetrafluoride 3 A1 361 292 -69 1.236
SeF4 Selenium tetrafluoride 4 A1 156 118 -38 1.327
SeF4 Selenium tetrafluoride 7 B1 250 178 -72 1.403
SeF4 Selenium tetrafluoride 9 B2 409 312 -97 1.312
SiH3Br bromosilane 3 A1 430 348 -82 1.236
SiH3Cl chlorosilane 3 A1 551 440 -111 1.251
SiI4 silicon tetraiodide 1 A1 168 129 -39 1.303
SiI4 silicon tetraiodide 2 E 63 52 -11 1.223
SiI4 silicon tetraiodide 3 T2 405 323 -82 1.255
SiI4 silicon tetraiodide 4 T2 94 77 -17 1.226
F3PO Phosphoryl fluoride 3 A1 472 378 -94 1.248
F3PO Phosphoryl fluoride 5 E 482 354 -128 1.362
F3PO Phosphoryl fluoride 6 E 336 260 -76 1.292
CuF Copper monofluoride 1 Σ 615 885 270 0.695
HOBr Hypobromous acid 1 A' 3615 3195 -420 1.131
ND3 Ammonia-d3 2 A1 748 612 -136 1.223
SiCl2 Dichlorosilylene 1 A1 522 411 -111 1.269
SiCl2 Dichlorosilylene 2 A1 201 145 -56 1.386
SiCl2 Dichlorosilylene 3 B2 509 410 -100 1.243
HSiBr monobromosilylene 3 A' 413 329 -84 1.254
FSSF Difluorodisulfane 2 A 615 359 -256 1.713
FSSF Difluorodisulfane 3 A 301 179 -122 1.678
FSSF Difluorodisulfane 4 torsion A 183 135 -48 1.351
FSSF Difluorodisulfane 6 B 320 195 -125 1.640
XeF2 Xenon difluoride 1 Σg 517 344 -173 1.502
XeF2 Xenon difluoride 2 Σu 560 421 -139 1.330
XeF2 Xenon difluoride 3 Πu 213 148 -65 1.441
XeF4 Xenon tetrafluoride 1 A1g 554 379 -176 1.464
XeF4 Xenon tetrafluoride 2 A2u 291 196 -95 1.487
XeF4 Xenon tetrafluoride 3 B1g 524 371 -153 1.414
XeF4 Xenon tetrafluoride 4 B2g 218 169 -49 1.293
XeF4 Xenon tetrafluoride 5 B2u 216 118 -98 1.836
XeF4 Xenon tetrafluoride 6 Eu 586 464 -122 1.262
XeF4 Xenon tetrafluoride 7 Eu 161 133 -28 1.211
NH2- amino anion 1 A1 3122 2474 -648 1.262
NH2- amino anion 3 B2 3190 2501 -690 1.276
KrF2 Krypton difluoride 1 Σg 449 365 -84 1.229
KrF2 Krypton difluoride 3 Πu 235 167 -68 1.405
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1119 -404 1.361
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 340 -83 1.245
SF5Cl sulfur chloropentafluoride 2 A1 705 555 -151 1.272
SF5Cl sulfur chloropentafluoride 3 A1 603 404 -198 1.491
SF5Cl sulfur chloropentafluoride 4 A1 404 251 -153 1.611
SF5Cl sulfur chloropentafluoride 5 B1 504 313 -191 1.609
SF5Cl sulfur chloropentafluoride 9 E 592 365 -227 1.621
SF5Cl sulfur chloropentafluoride 10 E 441 259 -182 1.700
SF5Cl sulfur chloropentafluoride 11 E 273 135 -138 2.015
SF2 sulfur difluoride 2 A1 355 272 -83 1.306
SO Sulfur monoxide 1 Σ 1138 923 -215 1.233
HSSSH trisulfane 3 A 480 382 -98 1.256
HSSSH trisulfane 8 B 480 361 -119 1.330
HSSSH trisulfane 3 A' 480 381 -99 1.259
HSSSH trisulfane 5 A' 240 139 -101 1.723
HSSSH trisulfane 8 A" 480 362 -118 1.326
PF2 Phosphorus difluoride 2 A1 366 299 -67 1.225
HOClO Chlorous acid 3 A 978 734 -244 1.332
HOClO Chlorous acid 4 A 592 457 -135 1.295
HSiCl Chlorosilylene 3 A' 523 411 -112 1.272
SiCl Clorosilylidyne 1 Σ 531 421 -110 1.262
H3O+ hydronium cation 2 A1 954 408 -546 2.337
SBr2 Sulfur dibromide 1 A1 405 322 -83 1.257
SBr2 Sulfur dibromide 3 B2 418 340 -78 1.230
HOI Hypoiodous acid 1 A' 3626 3190 -436 1.137
HNO Nitrosyl hydride 3 A' 1501 1238 -262 1.212
SeCl2 Selenium Dichloride 1 A1 415 340 -75 1.221
SeCl2 Selenium Dichloride 2 A1 153 109 -44 1.402
C2H4O4 Formic acid dimer 2 Ag 2949 1941 -1008 1.519
C2H4O4 Formic acid dimer 18 Bu 2939 2219 -720 1.324
C2H4O4 Formic acid dimer 24 Bu 268 431 163 0.621
HS2 Thiosulfeno radical 1 A' 2688 2262 -426 1.188
HS2 Thiosulfeno radical 3 A' 596 435 -161 1.371
ClONO2 Chlorine nitrate 1 A' 1737 1392 -344 1.247
ClONO2 Chlorine nitrate 2 A' 1293 1053 -239 1.227
ClONO2 Chlorine nitrate 7 A' 273 192 -81 1.421
ClONO2 Chlorine nitrate 8 A" 711 569 -142 1.250
SiBr Silicon monobromide 1 Σ 421 339 -82 1.241
SiBr+ Silicon monobromide cation 1 Σ 532 406 -126 1.311
NH4 Ammonium radical 2 E 1581 1254 -327 1.260
I3- triiodide 1 Σg 112 88 -24 1.275
SCl sulfur monochloride 1 Σ 577 443 -134 1.302
FOO Dioxygen monofluoride radical 1 A' 1487 1141 -346 1.303
N2H2 (E)-diazene 3 Ag 1529 1264 -265 1.210
K2O2 dipotassium dioxide 3 B1u 433 348 -85 1.244
PCl phosphorus chloride 1 Σ 547 421 -126 1.299
ClOO chloroperoxy radical 1 A' 1443 1177 -266 1.226
AsCl Arsenic monochloride 1 Σ 439 359 -80 1.222
B4H10 Tetraborane(10) 10 A1 827 683 -144 1.212
B4H10 Tetraborane(10) 11 A1 785 549 -236 1.431
B4H10 Tetraborane(10) 12 A1 559 234 -325 2.388
B4H10 Tetraborane(10) 19 A2 662 396 -266 1.674
B4H10 Tetraborane(10) 36 B2 236 369 133 0.640
FSN Thiazyl fluoride 1 A' 1372 1081 -291 1.270
BH3PH3 borane phosphine 5 A1 572 393 -179 1.456
BH3PH3 borane phosphine 12 E 447 365 -82 1.226
AlCN Aluminum monocyanide 3 Π 132 244 112 0.541
B5H9 pentaborane9 13 B1 240 613 373 0.391
B5H9 pentaborane9 16 B2 1036 784 -252 1.322
B5H9 pentaborane9 18 B2 600 439 -161 1.368
B5H9 pentaborane9 22 E 1409 1081 -328 1.303
BBr Boron monobromide 1 Σ 677 545 -132 1.242
CaS Calcium sulfide 1 Σ 459 338 -121 1.357
BCl boron monochloride 1 Σ 829 654 -175 1.268
SSO Disulfur monoxide 1 A' 1166 905 -262 1.290
SSO Disulfur monoxide 2 A' 679 435 -244 1.560
SSO Disulfur monoxide 3 A' 380 258 -122 1.471
OBrO Bromine dioxide radical 1 A1 799 626 -173 1.277
OBrO Bromine dioxide radical 3 B2 849 664 -184 1.277
OPCl Phosphorus oxychloride 3 A' 492 225 -267 2.191
BrOBr Bromine oxide 3 B2 629 506 -123 1.244
SeBr2 Selenium dibromide 2 A1 105 77 -28 1.372
S2 Sulfur diatomic 1 Σg 720 518 -202 1.390
S2N2 Disulfur dinitride 1 Ag 913 701 -212 1.303
S2N2 Disulfur dinitride 2 Ag 632 473 -159 1.336
S2N2 Disulfur dinitride 3 B1u 656 524 -132 1.252
S2N2 Disulfur dinitride 4 B2u 790 520 -270 1.519
S2N2 Disulfur dinitride 5 B3g 898 735 -163 1.222
S2N2 Disulfur dinitride 6 B3u 474 287 -187 1.653
H2OH2O water dimer 3 A' 3601 3054 -547 1.179
H2OH2O water dimer 6 A' 311 557 246 0.558
H2OH2O water dimer 7 A' 143 298 155 0.481
H2OH2O water dimer 8 A' 103 194 91 0.531
H2OH2O water dimer 10 A" 523 869 346 0.602
H2OH2O water dimer 11 A" 108 225 117 0.480
H2OH2O water dimer 12 A" 88 -93 -181 -0.945
H2POH Phosphinous acid 9 A" 375 170 -205 2.209
Mg2 Magnesium diatomic 1 Σg 48 37 -11 1.284
SF3 Sulfur trifluoride 1 A' 844 689 -155 1.224
CHFCl Chlorofluoromethyl radical 6 A 540 324 -216 1.668
NH2NO Nitrosamide 6 A 1059 850 -209 1.246
C5H6 Propellane 9 A2" 615 466 -149 1.319
Si2H2 disilyne 6 B2 1100 872 -228 1.261
ClS2 Sulfur chloride 1 A' 662 489 -173 1.353
ClS2 Sulfur chloride 2 A' 450 339 -111 1.328
ClS2 Sulfur chloride 3 A' 196 141 -55 1.387
BrONO2 Bromine nitrate 1 A' 1714 1374 -340 1.247
BrONO2 Bromine nitrate 2 A' 1288 1051 -237 1.226
BrONO2 Bromine nitrate 8 A" 728 568 -160 1.281
ZnCH3 Zinc monomethyl 3 A1 445 658 213 0.676
ZnCH3 Zinc monomethyl 6 E 315 650 335 0.485
NH2NN+ hydrazoic acid, protonated 6 A' 489 403 -86 1.214
H2CNCN cyanamide, methylene 3 A' 2208 2973 765 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2137 516 0.758
ClSO Sulfur chloride oxide 1 A' 1163 933 -230 1.247
C2H3NO Nitrosoethylene 11 A' 490 316 -174 1.550
SNO Nitrogen oxide sulfide 3 A' 792 433 -359 1.830
ONNO NO dimer 1 A1 1868 1480 -389 1.263
ONNO NO dimer 2 A1 239 441 201 0.543
ONNO NO dimer 3 A1 135 284 150 0.473
ONNO NO dimer 4 torsion A2 117 224 107 0.521
ONNO NO dimer 5 B2 1789 1354 -435 1.321
ONNO NO dimer 6 B2 429 639 210 0.672
INO Nitrosyl iodide 1 A' 1785 1421 -364 1.256
INO Nitrosyl iodide 2 A' 216 476 260 0.454
INO Nitrosyl iodide 3 A' 470 228 -242 2.065
SSCl2 Thiothionyl chloride 1 A' 699 505 -194 1.385
SSCl2 Thiothionyl chloride 2 A' 403 316 -87 1.277
AlNC Aluminum isocyanide 3 Π 100 159 59 0.629
HOSH hydrogen thioperoxide 1 A 3626 3198 -428 1.134
SOH+ Sulfur Monoxide, protonated 2 A' 1150 930 -220 1.237
SFCl Sulfur chloride fluoride 2 A' 552 396 -156 1.395
SFCl Sulfur chloride fluoride 3 A' 277 181 -96 1.534
ClONO chlorine nitrite 1 A' 1715 1326 -389 1.293
ClONO chlorine nitrite 5 A' 270 148 -122 1.821
BrOO Bromine dioxide 1 A' 1487 1152 -335 1.291
BrONO Bromine nitrite 1 A' 1723 1376 -347 1.253
HSO3 Hydroxysulfonyl radical 2 A 1309 1078 -231 1.214
HSO3 Hydroxysulfonyl radical 3 A 1296 814 -482 1.593
HSO3 Hydroxysulfonyl radical 4 A 1097 765 -332 1.434
HSO3 Hydroxysulfonyl radical 5 A 759 530 -229 1.432
HSO3 Hydroxysulfonyl radical 6 A 538 367 -171 1.465
ZnCH2 Zinc methylene 4 B1 525 760 235 0.691
ONONO Nitrosyl nitrite 1 A1 1740 1422 -318 1.224
ONONO Nitrosyl nitrite 6 B1 140 107 -33 1.303
ONONO Nitrosyl nitrite 7 B2 1697 1361 -336 1.247
ONONO Nitrosyl nitrite 9 B2 380 545 165 0.697
NSO sulfinyl amidogen 1 A' 1202 865 -337 1.389
NSO sulfinyl amidogen 2 A' 1010 625 -385 1.615