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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 CCD/6-31G
Calculated values were scaled by 0.9595.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 329 129 0.607
C2H6O2S Dimethyl sulfone 6 A1 1013 773 -240 1.310
C2H6O2S Dimethyl sulfone 8 A1 496 344 -152 1.443
C2H6O2S Dimethyl sulfone 9 A1 294 216 -78 1.361
C2H6O2S Dimethyl sulfone 13 A2 326 209 -117 1.563
C2H6O2S Dimethyl sulfone 19 B1 396 267 -129 1.483
C2H6O2S Dimethyl sulfone 20 B1 262 168 -94 1.559
C2H6O2S Dimethyl sulfone 27 B2 465 304 -161 1.529
C2H4+ Ethylene cation 4 torsion Au 84 -136 -220 -0.619
C2H2 Acetylene 4 Πg 612 446 -166 1.373
HCN+ hydrogen cyanide cation 1 Σ 3050 3503 453 0.871
HCN+ hydrogen cyanide cation 2 Σ 1800 2748 948 0.655
CH3CCH propyne 10 E 328 169 -159 1.937
CHONH2 formamide 12 torsion A" 289 436 147 0.662
HNCO Isocyanic acid 4 A' 777 577 -200 1.347
HNCO Isocyanic acid 6 A" 656 512 -144 1.281
CH3SCH3+ dimethyl sulfide cation 15 B1 172 102 -70 1.680
C3F8 perfluoropropane 13 A2 276 212 -64 1.302
C10H8 naphthalene 27 B2g 770 422 -348 1.823
C10H8 naphthalene 28 B2g 461 154 -307 3.000
C9H8 Indene 40 A" 690 519 -172 1.331
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 94 -28 1.295
C6H4O2 parabenzoquinone 16 B2g 794 626 -168 1.268
C6H4O2 parabenzoquinone 30 B3u 109 85 -23 1.271
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 72 -19 1.258
CH3CH2CH2CH3 Butane 5 Ag 1442 416 -1026 3.466
CH3CH2CH2CH3 Butane 8 Ag 1151 816 -335 1.410
CH3CH2CH2CH3 Butane 36 Bu 271 2962 2691 0.091
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 183 -2777 16.210
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 227 -2733 13.018
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 590 -856 2.449
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 673 -771 2.146
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1474 748 0.492
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1479 849 0.426
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2997 2746 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 3003 2801 0.067
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 104 -2906 28.966
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 749 -2261 4.018
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 941 -318 1.338
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3060 2297 0.249
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3080 2957 0.040
C3H6O 2-Propen-1-ol 24 A 188 95 -94 1.990
CH2ClCHO chloroacetaldehyde 15 torsion A 27 64 37 0.419
CH2ClCHO chloroacetaldehyde 15 A" 59 124 65 0.475
C3H2N2 Malononitrile 6 A1 167 130 -37 1.285
C3F6 hexafluoropropene 21 A" 60 21 -39 2.817
C4H9N Pyrrolidine 36 A" 65 12 -53 5.408
CO2 Carbon dioxide 3 Πu 667 528 -139 1.263
C5H8 Cyclopentene 18 torsion A' 254 102 -152 2.491
C8H8 cubane 8 Eu 617 464 -153 1.331
C2H4O3 trioxolane124 21 B 193 154 -39 1.253
C2H2N4 sym-tetrazine 13 B2u 883 660 -223 1.338
SiC silicon monocarbide 1 Σ 953 738 -215 1.291
HOCN cyanic acid 5 A' 460 323 -137 1.424
C4H6O2 2,3-Butanedione 21 torsion Bg 240 120 -120 2.001
C4H2 Diacetylene 7 Πg 482 -772 -1254 -0.625
C4H2 Diacetylene 8 Πu 630 499 -131 1.262
C4H2 Diacetylene 9 Πu 231 125 -106 1.847
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 980 -411 1.419
C2N2 Cyanogen 5 Πu 234 184 -50 1.270
C6H5F Fluorobenzene 18 B1 685 515 -170 1.331
OCS Carbonyl sulfide 3 Π 520 413 -107 1.260
C2H3NO3 Oxamic acid 3 A' 2600 3475 875 0.748
C2H3NO3 Oxamic acid 16 A" 984 735 -249 1.339
C2H3NO3 Oxamic acid 17 A" 815 614 -201 1.328
C2H3NO3 Oxamic acid 18 A" 745 571 -174 1.304
C2H3NO3 Oxamic acid 21 A" 162 60 -102 2.696
C3H6O Oxetane 18 B1 90 -26 -116 -3.417
C3H6O Oxetane 23 B2 1228 936 -292 1.311
C3O2 Carbon suboxide 6 Πu 550 387 -163 1.422
C3O2 Carbon suboxide 7 Πu 61 -171 -232 -0.356
C6H4F2 1,4-difluorobenzene 16 B2g 692 499 -193 1.388
CH3OC2H5 Ethane, methoxy- 29 A" 248 189 -59 1.313
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 710 -2369 4.337
C5H8 1,4-Pentadiene 16 A 137 285 148 0.480
C5H8 1,4-Pentadiene 17 torsion A 102 80 -22 1.275
C5H8 1,4-Pentadiene 17 torsion A 102 80 -22 1.275
P(CH3)3 trimethylphosphine 22 E 259 171 -88 1.513
CH3SSCH3 Disulfide, dimethyl 10 A 509 388 -121 1.311
CH3SSCH3 Disulfide, dimethyl 11 A 240 190 -50 1.261
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 72 -45 1.634
CH3SSCH3 Disulfide, dimethyl 23 B 274 218 -56 1.257
C6H8 1,4-Cyclohexadiene 19 B1u 108 72 -36 1.498
C6H6 Benzvalene 10 A1 996 774 -222 1.286
C4H2N2 Fumaronitrile 12 Bg 383 297 -86 1.291
H2CS- thioformaldehyde anion 4 B1 450 163 -287 2.759
C4H6O Cyclobutanone 13 A2 909 702 -207 1.295
GeO2 Germanium dioxide 3 Πu 196 102 -93 1.915
LiOH lithium hydroxide 3 Π 257 459 202 0.559
SiF2+ Silicon difluoride cation 2 A1 350 256 -94 1.369
FCN Cyanogen fluoride 3 Π 451 320 -131 1.408
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 217 73 0.663
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 333 -123 1.370
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 94 -77 1.817
CCl2 dichloromethylene 3 B2 758 571 -187 1.328
CFCl2 dichlorofluoromethyl radical 2 A' 747 533 -214 1.402
FCO+ Carbonyl fluoride cation 3 Π 650 450 -200 1.444
HCCl Chloromethylene 3 A' 812 617 -195 1.316
C2H Ethynyl radical 3 torsion Π 372 731 360 0.508
CH3OO methylperoxy radical 12 torsion A" 170 134 -36 1.270
CH3 Methyl radical 2 torsion A2" 606 478 -128 1.269
CNN Diazocarbene 3 Π 396 292 -104 1.357
SF6 Sulfur Hexafluoride 1 A1g 774 597 -176 1.295
SF6 Sulfur Hexafluoride 4 T1u 616 402 -213 1.531
SF6 Sulfur Hexafluoride 5 T2g 525 337 -188 1.558
SF6 Sulfur Hexafluoride 6 T2u 347 223 -124 1.558
CH2OH Hydroxymethyl radical 9 torsion A 234 399 165 0.587
HCO Formyl radical 2 A' 1868 2361 493 0.791
HCCN cyanomethylene 2 Σ 1735 1384 -351 1.254
HCCN cyanomethylene 5 Π 129 -502 -631 -0.257
SO2F2 Sulfuryl fluoride 1 A1 1269 902 -367 1.407
SO2F2 Sulfuryl fluoride 2 A1 848 675 -173 1.256
SO2F2 Sulfuryl fluoride 3 A1 544 363 -181 1.497
SO2F2 Sulfuryl fluoride 4 A1 385 245 -140 1.573
SO2F2 Sulfuryl fluoride 5 A2 388 235 -153 1.648
SO2F2 Sulfuryl fluoride 7 B1 539 325 -214 1.659
SO2F2 Sulfuryl fluoride 8 B2 1502 1012 -490 1.484
SO2F2 Sulfuryl fluoride 9 B2 553 356 -197 1.552
HCCF Fluoroacetylene 5 Π 367 239 -128 1.536
HNCS Isothiocyanic acid 4 A' 615 379 -236 1.624
HNCS Isothiocyanic acid 5 A' 469 361 -108 1.300
HNCS Isothiocyanic acid 6 A" 539 374 -165 1.442
CH3SO2NH2 methanesulfonamide 12 A' 533 358 -175 1.490
CH3SO2NH2 methanesulfonamide 13 A' 493 319 -174 1.543
CH3SO2NH2 methanesulfonamide 14 A' 318 227 -91 1.399
CH3SO2NH2 methanesulfonamide 21 A" 429 290 -139 1.477
C6H6 Trimethylenecycopropane 10 A2" 212 164 -48 1.295
C6H6 Trimethylenecycopropane 20 E" 340 224 -116 1.519
CBr Carbon monobromide 1 Σ 720 552 -169 1.306
CBr2 dibromomethylene 3 B2 660 501 -159 1.318
CH2Cl chloromethyl radical 4 B1 402 -181 -583 -2.222
SO2 Sulfur dioxide 1 A1 1151 918 -234 1.255
SO2 Sulfur dioxide 2 A1 518 394 -124 1.314
SO3 Sulfur trioxide 1 A1' 1065 791 -274 1.346
SO3 Sulfur trioxide 2 A2" 498 275 -223 1.810
SO3 Sulfur trioxide 3 E' 1391 1050 -341 1.325
SO3 Sulfur trioxide 4 E' 530 349 -181 1.519
SeS- selenium monosulfide anion 1 Σ 466 358 -108 1.302
HClO4 perchloric acid 3 A' 1180 614 -566 1.923
HClO4 perchloric acid 4 A' 1038 514 -524 2.018
HClO4 perchloric acid 5 A' 711 497 -214 1.430
HClO4 perchloric acid 6 A' 569 286 -283 1.986
HClO4 perchloric acid 7 A' 548 267 -281 2.056
HClO4 perchloric acid 8 A' 405 209 -196 1.940
HClO4 perchloric acid 9 A" 1242 626 -616 1.984
HClO4 perchloric acid 10 A" 576 300 -276 1.920
HClO4 perchloric acid 11 A" 408 223 -185 1.833
HClO4 perchloric acid 12 A" 191 -132 -323 -1.451
BF3+ boron trifluoride cation 5 B2 1791 2877 1086 0.622
NH3 Ammonia 2 torsion A1 950 737 -213 1.289
SOCl2 thionyl chloride 2 A' 492 333 -159 1.476
SOCl2 thionyl chloride 3 A' 344 233 -111 1.475
SOCl2 thionyl chloride 4 A' 194 115 -79 1.688
SOCl2 thionyl chloride 5 A" 455 329 -126 1.383
SOCl2 thionyl chloride 6 A" 284 191 -93 1.489
H2O2 Hydrogen peroxide 4 torsion A 371 123 -248 3.011
Cl2 Chlorine diatomic 1 Σg 554 395 -159 1.402
HN3 hydrogen azide 6 A" 607 444 -163 1.367
HN3+ Hydrazoic acid cation 2 A' 1850 3079 1229 0.601
HN3+ Hydrazoic acid cation 4 A' 850 497 -353 1.711
MgF2 Magnesium fluoride 3 Πu 165 118 -47 1.399
F2SO Thionyl Fluoride 1 A' 1335 1049 -286 1.273
F2SO Thionyl Fluoride 3 A' 530 382 -148 1.387
F2SO Thionyl Fluoride 4 A' 378 255 -123 1.483
F2SO Thionyl Fluoride 6 A" 393 270 -123 1.456
FOOF Perfluoroperoxide 1 A 1210 765 -445 1.581
FOOF Perfluoroperoxide 4 torsion A 202 152 -50 1.332
NF3 Nitrogen trifluoride 1 A1 1032 535 -497 1.930
NF3 Nitrogen trifluoride 3 E 907 398 -509 2.281
NF3 Nitrogen trifluoride 4 E 492 819 327 0.600
SF4 Sulfur tetrafluoride 1 A1 892 708 -183 1.259
SF4 Sulfur tetrafluoride 3 A1 532 404 -128 1.318
SF4 Sulfur tetrafluoride 4 A1 228 86 -142 2.638
SeF6 Selenium hexafluoride 5 T2g 405 322 -83 1.259
SeF6 Selenium hexafluoride 6 T2u 264 206 -58 1.281
BeBr2 Beryllium bromide 3 Πu 207 327 120 0.634
BrF5 bromine pentafluoride 1 A1 683 528 -155 1.293
BrF5 bromine pentafluoride 2 A1 587 459 -128 1.278
BrF5 bromine pentafluoride 4 B1 312 239 -73 1.304
BrF5 bromine pentafluoride 9 E 237 178 -59 1.333
PBr3 Phosphorus tribromide 4 E 116 92 -24 1.257
ClF3 Chlorine trifluoride 1 A1 752 577 -175 1.303
ClF3 Chlorine trifluoride 2 A1 529 414 -115 1.278
ClF3 Chlorine trifluoride 3 A1 328 236 -92 1.388
ClF3 Chlorine trifluoride 4 B1 328 221 -107 1.485
ClF3 Chlorine trifluoride 6 B2 442 318 -124 1.390
HOCl+ hypochlorous acid cation 3 A' 830 489 -341 1.699
GeCl Germanium monochloride 1 Σ 403 321 -82 1.254
N2O Nitrous oxide 3 Π 589 340 -249 1.731
ClSSCl Disulfur dichloride 1 A 546 376 -170 1.453
ClSSCl Disulfur dichloride 2 A 466 368 -98 1.267
ClSSCl Disulfur dichloride 3 A 202 141 -61 1.434
ClSSCl Disulfur dichloride 4 torsion A 95 64 -31 1.473
ClSSCl Disulfur dichloride 6 B 244 171 -73 1.425
O3 Ozone 3 B2 1042 1789 746 0.583
OClO- Chlorine dioxide anion 1 A1 790 524 -266 1.509
OClO- Chlorine dioxide anion 2 A1 418 237 -181 1.765
OClO- Chlorine dioxide anion 3 B2 823 654 -169 1.258
OClO Chlorine dioxide 1 A1 946 695 -251 1.361
OClO Chlorine dioxide 2 A1 448 294 -154 1.524
OClO Chlorine dioxide 3 B2 1110 748 -363 1.485
NO Nitric oxide 1 Σ 1876 3653 1777 0.514
NO2+ Nitrogen dioxide cation 3 Πu 639 369 -270 1.730
S8 Octasulfur 1 A1 475 353 -122 1.345
S8 Octasulfur 2 A1 218 156 -62 1.393
S8 Octasulfur 4 B2 243 185 -58 1.311
S8 Octasulfur 5 E1 471 352 -119 1.337
S8 Octasulfur 6 E1 191 142 -49 1.347
S8 Octasulfur 7 E2 475 368 -107 1.291
S8 Octasulfur 8 E2 152 115 -37 1.318
S8 Octasulfur 11 E3 248 179 -69 1.387
N2O3 Dinitrogen trioxide 9 torsion A" 63 138 75 0.455
SCl2 Sulfur dichloride 1 A1 525 383 -142 1.371
SCl2 Sulfur dichloride 2 A1 208 143 -65 1.450
SCl2 Sulfur dichloride 3 B2 535 395 -140 1.354
SF5 Sulfur pentafluoride 3 A1 554 347 -206 1.594
SF5 Sulfur pentafluoride 8 E 525 356 -169 1.474
SF5 Sulfur pentafluoride 9 E 387 234 -153 1.653
C3O Tricarbon monoxide 5 Π 109 -120 -229 -0.905
VO Vanadium monoxide 1 Σ 1002 1805 804 0.555
FO Oxygen monofluoride 1 Σ 1033 1975 942 0.523
SiC2 Silicon dicarbide 3 B2 196 -274 -470 -0.717
C3 carbon trimer 3 Πu 63 -174 -238 -0.364
TiO Titanium monoxide 1 Σ 1000 1510 510 0.662
CaOH Calcium monohydroxide 3 Π 353 504 151 0.700
C4 Carbon tetramer 4 Πg 323 -440 -763 -0.735
C4 Carbon tetramer 5 Πu 160 50 -110 3.189
S3- Sulfur trimer anion 3 B2 594 -810 -1405 -0.733
S3 Sulfur trimer 2 A1 281 475 194 0.592
H2S2 Disulfane 3 A 515 385 -130 1.337
H2S2 Disulfane 4 torsion A 417 313 -104 1.333
SeF4 Selenium tetrafluoride 4 A1 156 95 -61 1.645
AlCl Aluminum monochloride 1 Σ 478 378 -100 1.265
FSSF Difluorodisulfane 2 A 615 386 -229 1.592
FSSF Difluorodisulfane 3 A 301 189 -112 1.594
FSSF Difluorodisulfane 4 torsion A 183 120 -63 1.520
FSSF Difluorodisulfane 6 B 320 225 -95 1.422
KrF2 Krypton difluoride 1 Σg 449 288 -161 1.562
KrF2 Krypton difluoride 3 Πu 235 159 -76 1.480
SF5Cl sulfur chloropentafluoride 3 A1 603 429 -174 1.406
SF5Cl sulfur chloropentafluoride 4 A1 404 274 -129 1.471
SF5Cl sulfur chloropentafluoride 5 B1 504 323 -181 1.561
SF5Cl sulfur chloropentafluoride 9 E 592 376 -216 1.573
SF5Cl sulfur chloropentafluoride 10 E 441 277 -164 1.593
SF5Cl sulfur chloropentafluoride 11 E 273 168 -105 1.620
SF2 sulfur difluoride 2 A1 355 261 -94 1.363
SO Sulfur monoxide 1 Σ 1054 841 -213 1.253
H3PO Phosphine oxide 3 A1 1144 881 -263 1.298
HSSSH trisulfane 3 A 480 367 -113 1.309
HSSSH trisulfane 8 B 480 374 -106 1.284
HSSSH trisulfane 3 A' 480 366 -114 1.311
HSSSH trisulfane 5 A' 240 153 -87 1.564
HSSSH trisulfane 8 A" 480 375 -105 1.280
BrCl Bromine monochloride 1 Σ 441 328 -113 1.345
PF2 Phosphorus difluoride 2 A1 366 288 -78 1.272
HOClO Chlorous acid 3 A 978 586 -393 1.671
HSiCl Chlorosilylene 3 A' 523 411 -112 1.271
SiCl Clorosilylidyne 1 Σ 531 413 -118 1.286
H3O+ hydronium cation 2 A1 954 498 -456 1.917
ZnH2 Zinc hydride 3 Πu 633 476 -156 1.329
SBr2 Sulfur dibromide 1 A1 405 304 -101 1.334
SBr2 Sulfur dibromide 3 B2 418 329 -89 1.272
SeCl2 Selenium Dichloride 1 A1 415 322 -93 1.290
ClONO2 Chlorine nitrate 9 torsion A" 124 87 -37 1.424
SCN thiocyanato radical 1 Σ 1942 2528 585 0.768
CHBr bromomethylene 3 A' 676 520 -156 1.301
AsCl Arsenic monochloride 1 Σ 439 335 -104 1.311
H2CCNH Ethenimine 8 A' 466 369 -98 1.265
CH2CS Thioketene 6 B1 414 309 -105 1.340
B4H10 Tetraborane(10) 11 A1 785 550 -235 1.428
B4H10 Tetraborane(10) 12 A1 559 230 -329 2.430
B4H10 Tetraborane(10) 19 A2 662 431 -231 1.535
BH3PH3 borane phosphine 5 A1 572 379 -193 1.509
B5H9 pentaborane9 13 B1 240 627 387 0.383
B5H9 pentaborane9 16 B2 1036 765 -271 1.354
B5H9 pentaborane9 18 B2 600 432 -168 1.390
B5H9 pentaborane9 22 E 1409 1083 -326 1.300
BBr Boron monobromide 1 Σ 677 531 -146 1.275
CaS Calcium sulfide 1 Σ 459 303 -156 1.514
SSO Disulfur monoxide 3 A' 380 292 -88 1.301
OPCl Phosphorus oxychloride 3 A' 492 238 -254 2.067
H3AlO3 Aluminum hydroxide 8 E' 655 397 -258 1.650
NCO isocyanato radical 1 Σ 1921 1525 -396 1.260
SeBr2 Selenium dibromide 2 A1 105 84 -21 1.255
S2 Sulfur diatomic 1 Σg 720 551 -169 1.306
S2N2 Disulfur dinitride 1 Ag 913 717 -196 1.273
S2N2 Disulfur dinitride 4 B2u 790 1229 439 0.643
S2N2 Disulfur dinitride 6 B3u 474 334 -139 1.417
H2POH Phosphinous acid 9 A" 375 226 -149 1.659
Mg2 Magnesium diatomic 1 Σg 48 12 -36 3.990
ClOF3 Chlorine trifluoride oxide 1 A' 1222 706 -516 1.731
ClOF3 Chlorine trifluoride oxide 2 A' 694 495 -199 1.401
ClOF3 Chlorine trifluoride oxide 3 A' 489 384 -105 1.272
ClOF3 Chlorine trifluoride oxide 4 A' 482 312 -170 1.546
ClOF3 Chlorine trifluoride oxide 5 A' 319 201 -118 1.583
ClOF3 Chlorine trifluoride oxide 6 A' 224 132 -92 1.699
ClOF3 Chlorine trifluoride oxide 8 A" 499 319 -180 1.566
ClOF3 Chlorine trifluoride oxide 9 A" 412 283 -129 1.456
CHFCl Chlorofluoromethyl radical 6 A 540 353 -187 1.530
ZnCH3 Zinc monomethyl 6 E 315 619 304 0.509
NH2NN+ hydrazoic acid, protonated 6 A' 489 306 -183 1.598
H2CNCN cyanamide, methylene 3 A' 2208 2973 765 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2157 536 0.752
ClSO Sulfur chloride oxide 1 A' 1163 834 -329 1.395
H2COO Dioxymethyl radical 6 A' 908 548 -360 1.656
NNS Nitrogen sulfide 2 Σ 752 493 -259 1.524
SNO Nitrogen oxide sulfide 1 A' 1527 471 -1056 3.244
ONNO NO dimer 2 A1 239 347 108 0.689
ONNO NO dimer 3 A1 135 257 122 0.523
ONNO NO dimer 4 torsion A2 117 197 80 0.593
SSCl2 Thiothionyl chloride 2 A' 403 279 -124 1.444
SSCl2 Thiothionyl chloride 5 A" 377 257 -120 1.469
AlNC Aluminum isocyanide 3 Π 100 186 86 0.538
SFCl Sulfur chloride fluoride 2 A' 552 401 -151 1.378
SFCl Sulfur chloride fluoride 3 A' 277 191 -86 1.451
ClONO chlorine nitrite 5 A' 270 212 -58 1.271
BrOO Bromine dioxide 1 A' 1487 2539 1052 0.586
ZnCN Zinc monocyanide 3 Π 212 151 -61 1.403
HSO3 Hydroxysulfonyl radical 3 A 1296 939 -357 1.380
HSO3 Hydroxysulfonyl radical 4 A 1097 864 -233 1.270
HSO3 Hydroxysulfonyl radical 6 A 538 369 -169 1.457
NSO sulfinyl amidogen 2 A' 1010 728 -282 1.387