return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp.

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 HSEh1PBE/3-21G
Calculated values were scaled by 0.9633.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 163 50 0.693
C4H10O Ethoxy ethane 12 A1 240 179 -61 1.343
C4H10O Ethoxy ethane 20 A2 137 106 -31 1.291
C4H10O Ethoxy ethane 28 B1 126 96 -30 1.310
CH3CONH2 Acetamide 20 A 259 404 145 0.641
CH3OH Methyl alcohol 12 torsion A" 200 372 172 0.538
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 296 -86 1.291
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 226 -107 1.472
C2H6O2S Dimethyl sulfone 8 A1 496 392 -104 1.267
C2H6O2S Dimethyl sulfone 13 A2 326 195 -131 1.671
C2H6O2S Dimethyl sulfone 19 B1 396 273 -123 1.452
C2H6O2S Dimethyl sulfone 20 B1 262 168 -94 1.559
C2H6O2S Dimethyl sulfone 27 B2 465 311 -154 1.494
CH2I2 Diiodomethane 3 A1 704 469 -235 1.502
CH2I2 Diiodomethane 4 A1 285 116 -169 2.458
CH2I2 Diiodomethane 9 B2 738 578 -160 1.278
CHONH2 formamide 12 torsion A" 289 503 215 0.574
HNCO Isocyanic acid 4 A' 777 582 -195 1.334
HNCO Isocyanic acid 5 A' 577 433 -144 1.333
CH3SCH3+ dimethyl sulfide cation 15 B1 172 96 -76 1.790
C3F8 perfluoropropane 13 A2 276 202 -74 1.366
CH3COCH2CH3 2-Butanone 33 torsion A" 87 -14 -101 -6.056
CH3COOCH3 methyl acetate 26 torsion A" 136 75 -61 1.810
CH3COOCH3 methyl acetate 27 torsion A" 110 66 -44 1.678
CH3CH2CH2CH3 Butane 5 Ag 1442 421 -1021 3.427
CH3CH2CH2CH3 Butane 8 Ag 1151 825 -326 1.395
CH3CH2CH2CH3 Butane 30 Bu 1461 2952 1491 0.495
CH3CH2CH2CH3 Butane 35 Bu 964 3024 2060 0.319
C3H6O 2-Propen-1-ol 22 A 377 301 -76 1.253
C3H6O 2-Propen-1-ol 24 A 188 101 -87 1.857
CH2ClCHO chloroacetaldehyde 15 torsion A 27 69 42 0.392
CH2ClCHO chloroacetaldehyde 15 A" 59 170 111 0.347
C2H2O2 Ethanedial 7 torsion Au 127 198 71 0.641
CH3OCHO methyl formate 18 torsion A" 130 80 -50 1.620
C3F6 hexafluoropropene 21 A" 60 19 -41 3.147
C4H9N Pyrrolidine 36 A" 65 26 -39 2.524
C4H8O2 1,4-Dioxane 19 Au 288 224 -64 1.288
C5H8 Cyclopentene 18 torsion A' 254 128 -126 1.984
N2H4 Hydrazine 6 A 780 605 -175 1.289
C4H6O2 2,3-Butanedione 16 torsion Au 48 24 -24 2.007
C4H6O2 2,3-Butanedione 21 torsion Bg 240 54 -186 4.435
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1009 -382 1.379
C2N2 Cyanogen 4 Πg 503 767 264 0.656
C5H12 Propane, 2,2-dimethyl- 12 T1 203 325 122 0.625
C2H3NO3 Oxamic acid 3 A' 2600 3410 810 0.762
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.277
C2H3NO3 Oxamic acid 21 A" 162 116 -46 1.398
C3H6O Oxetane 23 B2 1228 966 -262 1.271
C3O2 Carbon suboxide 6 Πu 550 787 237 0.699
C3O2 Carbon suboxide 7 Πu 61 148 87 0.412
HCNO fulminic acid 5 torsion Π 224 537 313 0.417
Zn(CH3)2 dimethyl zinc 11 E' 134 -103 -237 -1.296
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 726 -2353 4.241
C5H8 1,4-Pentadiene 16 A 137 304 167 0.451
C5H8 1,4-Pentadiene 17 torsion A 102 79 -23 1.285
C5H8 1,4-Pentadiene 17 torsion A 102 79 -23 1.285
C5H8 1,4-Pentadiene 33 torsion B 331 92 -239 3.579
HCCBr bromoacetylene 5 Π 295 427 132 0.690
P(CH3)3 trimethylphosphine 22 E 259 182 -77 1.424
C2H4F2 1,2-difluoroethane 18 Bu 295 225 -70 1.313
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 176 -51 1.287
CH3SSCH3 Disulfide, dimethyl 11 A 240 191 -49 1.257
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 73 -44 1.595
C6H6 Benzvalene 10 A1 996 788 -208 1.264
C2F2 difluoroacetylene 4 Πg 270 386 116 0.699
H2CS- thioformaldehyde anion 4 B1 450 113 -337 3.980
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 573 236 0.588
C4N2 2-Butynedinitrile 6 Πg 504 919 415 0.548
C4N2 2-Butynedinitrile 8 Πu 472 692 220 0.682
CaO Calcium monoxide 1 Σ 723 552 -171 1.310
GeO2 Germanium dioxide 3 Πu 196 -76 -272 -2.557
LiOH lithium hydroxide 3 Π 257 410 153 0.626
SiF2+ Silicon difluoride cation 2 A1 350 270 -80 1.297
CCl2 dichloromethylene 3 B2 758 585 -173 1.296
CFCl chlorofluoromethylene 3 A' 447 346 -101 1.293
CFCl2 dichlorofluoromethyl radical 2 A' 747 523 -224 1.429
FCO+ Carbonyl fluoride cation 3 Π 650 505 -145 1.288
HCCl Chloromethylene 3 A' 812 635 -177 1.278
C2H+ Ethynyl cation 3 Π 550 1000 450 0.550
CH3 Methyl radical 2 torsion A2" 606 481 -126 1.262
SF6 Sulfur Hexafluoride 4 T1u 616 434 -181 1.417
SF6 Sulfur Hexafluoride 5 T2g 525 364 -161 1.444
SF6 Sulfur Hexafluoride 6 T2u 347 237 -110 1.465
CH2OH Hydroxymethyl radical 9 torsion A 234 407 173 0.575
ClCO carbonyl monochloride 2 A' 570 400 -170 1.425
ClCO carbonyl monochloride 3 A' 335 154 -181 2.174
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 876 -260 1.296
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 148 -116 1.789
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 100 -258 3.597
C6H8 (Z)-hexa-1,3,5-triene 35 B2 479 689 210 0.695
C6H8 (Z)-hexa-1,3,5-triene 36 B2 243 350 107 0.693
HCCN cyanomethylene 4 Π 383 593 210 0.646
HCCN cyanomethylene 5 Π 129 362 233 0.356
SO2F2 Sulfuryl fluoride 3 A1 544 397 -147 1.369
SO2F2 Sulfuryl fluoride 4 A1 385 261 -124 1.475
SO2F2 Sulfuryl fluoride 5 A2 388 269 -119 1.443
SO2F2 Sulfuryl fluoride 7 B1 539 362 -177 1.491
SO2F2 Sulfuryl fluoride 8 B2 1502 1192 -310 1.260
SO2F2 Sulfuryl fluoride 9 B2 553 386 -167 1.431
CH3SO2NH2 methanesulfonamide 10 A' 778 624 -154 1.246
CH3SO2NH2 methanesulfonamide 11 A' 689 541 -148 1.272
CH3SO2NH2 methanesulfonamide 12 A' 533 397 -136 1.342
CH3SO2NH2 methanesulfonamide 13 A' 493 339 -154 1.454
CH3SO2NH2 methanesulfonamide 14 A' 318 240 -78 1.324
CH3SO2NH2 methanesulfonamide 21 A" 429 297 -132 1.446
CCl carbon monochloride 1 Σ 866 653 -213 1.326
CCl+ carbon monochloride cation 1 Σ 1165 929 -236 1.255
CH2Cl chloromethyl radical 4 B1 402 -140 -542 -2.877
SO3 Sulfur trioxide 1 A1' 1065 838 -227 1.270
SO3 Sulfur trioxide 2 A2" 498 312 -186 1.596
SO3 Sulfur trioxide 3 E' 1391 1109 -282 1.255
SO3 Sulfur trioxide 4 E' 530 396 -134 1.339
C2Cl2 dichloroacetylene 4 Πg 333 613 280 0.543
C2Cl2+ dichloroacetylene cation 4 Πg 318 626 308 0.508
HClO4 perchloric acid 3 A' 1180 859 -321 1.374
HClO4 perchloric acid 4 A' 1038 708 -330 1.465
HClO4 perchloric acid 5 A' 711 530 -181 1.341
HClO4 perchloric acid 6 A' 569 344 -225 1.655
HClO4 perchloric acid 7 A' 548 323 -225 1.697
HClO4 perchloric acid 8 A' 405 218 -187 1.857
HClO4 perchloric acid 9 A" 1242 863 -379 1.438
HClO4 perchloric acid 10 A" 576 352 -224 1.638
HClO4 perchloric acid 11 A" 408 244 -164 1.673
HClO4 perchloric acid 12 A" 191 -213 -404 -0.896
ClFO3 Perchloryl fluoride 1 A1 1061 732 -329 1.449
ClFO3 Perchloryl fluoride 2 A1 715 557 -158 1.283
ClFO3 Perchloryl fluoride 3 A1 549 328 -221 1.674
ClFO3 Perchloryl fluoride 4 E 1315 886 -429 1.484
ClFO3 Perchloryl fluoride 5 E 589 351 -238 1.677
ClFO3 Perchloryl fluoride 6 E 405 229 -176 1.769
SiO2 silicon dioxide 3 Πu 273 124 -149 2.198
BF3+ boron trifluoride cation 5 B2 1791 701 -1090 2.555
PF5 Phosphorus pentafluoride 4 A2" 575 460 -115 1.251
PF5 Phosphorus pentafluoride 6 E' 533 427 -106 1.249
PF5 Phosphorus pentafluoride 8 E" 520 395 -125 1.318
NH3 Ammonia 2 torsion A1 950 698 -252 1.362
H2SO4 Sulfuric acid 5 A 548 411 -137 1.332
H2SO4 Sulfuric acid 7 A 379 256 -122 1.477
H2SO4 Sulfuric acid 8 A 224 153 -71 1.460
H2SO4 Sulfuric acid 13 B 558 382 -176 1.460
H2SO4 Sulfuric acid 14 B 506 363 -143 1.393
H2SO4 Sulfuric acid 15 torsion B 288 200 -88 1.439
H2SO4 Sulfuric acid 15 torsion B 288 200 -88 1.439
SOCl2 thionyl chloride 2 A' 492 378 -114 1.301
SOCl2 thionyl chloride 3 A' 344 242 -102 1.419
SOCl2 thionyl chloride 4 A' 194 114 -80 1.703
SOCl2 thionyl chloride 6 A" 284 205 -79 1.386
PCl3 Phosphorus trichloride 2 A1 252 187 -65 1.350
PCl3 Phosphorus trichloride 4 E 198 141 -57 1.409
H2O2 Hydrogen peroxide 4 torsion A 371 72 -299 5.150
O2+ diatomic oxygen cation 1 Σg 1873 1458 -415 1.285
HN3+ Hydrazoic acid cation 4 A' 850 627 -223 1.356
MgF2 Magnesium fluoride 3 Πu 165 111 -54 1.481
F2SO Thionyl Fluoride 3 A' 530 400 -131 1.327
F2SO Thionyl Fluoride 4 A' 378 256 -122 1.476
F2SO Thionyl Fluoride 6 A" 393 301 -91 1.302
FOOF Perfluoroperoxide 1 A 1210 962 -248 1.258
FOOF Perfluoroperoxide 5 B 614 940 326 0.653
SF4 Sulfur tetrafluoride 3 A1 532 414 -118 1.287
SF4 Sulfur tetrafluoride 4 A1 228 126 -102 1.816
SeF6 Selenium hexafluoride 4 T1u 437 347 -90 1.261
SeF6 Selenium hexafluoride 5 T2g 405 314 -91 1.289
SeF6 Selenium hexafluoride 6 T2u 264 190 -74 1.387
BeF2 Beryllium fluoride 3 Πu 343 259 -84 1.325
BrF3 Bromine trifluoride 3 A1 242 181 -61 1.339
BrF3 Bromine trifluoride 6 B2 350 280 -70 1.251
BrF5 bromine pentafluoride 4 B1 312 239 -73 1.307
BrF5 bromine pentafluoride 8 E 415 313 -102 1.327
BrF5 bromine pentafluoride 9 E 237 174 -63 1.365
CaBr2 Calcium dibromide 3 Πu 72 42 -30 1.726
PBr3 Phosphorus tribromide 2 A1 162 124 -38 1.308
PBr3 Phosphorus tribromide 4 E 116 90 -26 1.291
ClF3 Chlorine trifluoride 3 A1 328 221 -107 1.482
ClF3 Chlorine trifluoride 4 B1 328 245 -83 1.336
ClF3 Chlorine trifluoride 6 B2 442 296 -146 1.495
SO2Cl2 Sulfuryl chloride 1 A1 1205 940 -265 1.282
SO2Cl2 Sulfuryl chloride 2 A1 577 431 -146 1.338
SO2Cl2 Sulfuryl chloride 3 A1 408 270 -138 1.513
SO2Cl2 Sulfuryl chloride 4 A1 218 120 -98 1.817
SO2Cl2 Sulfuryl chloride 5 A2 282 158 -124 1.781
SO2Cl2 Sulfuryl chloride 6 B1 586 411 -175 1.426
SO2Cl2 Sulfuryl chloride 7 B1 388 238 -150 1.630
SO2Cl2 Sulfuryl chloride 8 B2 1434 1122 -312 1.278
SO2Cl2 Sulfuryl chloride 9 B2 362 217 -145 1.668
ClSSCl Disulfur dichloride 1 A 546 413 -133 1.321
ClSSCl Disulfur dichloride 3 A 202 148 -54 1.365
ClSSCl Disulfur dichloride 4 torsion A 95 72 -23 1.326
ClSSCl Disulfur dichloride 6 B 244 174 -70 1.399
Cl3PO Phosphoryl chloride 2 A1 481 358 -123 1.344
Cl3PO Phosphoryl chloride 3 A1 266 189 -77 1.405
Cl3PO Phosphoryl chloride 4 E 590 443 -147 1.333
Cl3PO Phosphoryl chloride 5 E 333 250 -83 1.330
Cl3PO Phosphoryl chloride 6 E 187 136 -51 1.371
PCl5 Phosphorus pentachloride 1 A1' 394 300 -94 1.314
PCl5 Phosphorus pentachloride 4 A2" 299 220 -79 1.357
PCl5 Phosphorus pentachloride 5 E' 592 457 -135 1.295
PCl5 Phosphorus pentachloride 6 E' 273 195 -78 1.398
PCl5 Phosphorus pentachloride 7 E' 100 58 -42 1.738
PCl5 Phosphorus pentachloride 8 E" 282 190 -92 1.487
OClO- Chlorine dioxide anion 1 A1 790 537 -253 1.470
OClO- Chlorine dioxide anion 2 A1 418 264 -154 1.585
OClO- Chlorine dioxide anion 3 B2 823 625 -198 1.316
OClO Chlorine dioxide 1 A1 946 686 -260 1.379
OClO Chlorine dioxide 2 A1 448 310 -137 1.443
OClO Chlorine dioxide 3 B2 1110 742 -368 1.496
BCl3+ Boron Trichloride cation 3 E' 1104 712 -392 1.551
S8 Octasulfur 2 A1 218 160 -58 1.360
S8 Octasulfur 3 B1 411 325 -86 1.263
S8 Octasulfur 4 B2 243 177 -66 1.374
S8 Octasulfur 6 E1 191 144 -47 1.330
S8 Octasulfur 8 E2 152 112 -40 1.353
S8 Octasulfur 11 E3 248 182 -66 1.362
N2O4 Dinitrogen tetroxide 9 B2u 265 198 -67 1.336
N2O3 Dinitrogen trioxide 9 torsion A" 63 156 93 0.403
SCl2 Sulfur dichloride 2 A1 208 145 -63 1.431
SCl2 Sulfur dichloride 3 B2 535 425 -110 1.260
SF5 Sulfur pentafluoride 3 A1 554 355 -199 1.561
SF5 Sulfur pentafluoride 8 E 525 350 -175 1.500
SF5 Sulfur pentafluoride 9 E 387 218 -169 1.775
C3O Tricarbon monoxide 5 Π 109 195 86 0.559
Li2O dilithium oxide 3 Πu 112 76 -35 1.462
SiC2 Silicon dicarbide 3 B2 196 -136 -332 -1.443
C3 carbon trimer 3 Πu 63 157 94 0.404
PO2 Phosphorus dioxide 3 B2 1328 954 -374 1.392
S3- Sulfur trimer anion 3 B2 594 450 -144 1.320
S3 Sulfur trimer 2 A1 281 455 174 0.617
NI3 Nitrogen triiodide 3 E 354 506 152 0.699
P2H4 Diphosphine 7 A 169 130 -39 1.295
PI3 Phosphorus triiodide 4 E 79 63 -16 1.256
H2S2 Disulfane 4 torsion A 417 322 -95 1.296
SeF4 Selenium tetrafluoride 4 A1 156 114 -42 1.368
F3PO Phosphoryl fluoride 5 E 482 369 -113 1.305
F3PO Phosphoryl fluoride 6 E 336 268 -68 1.254
CuF Copper monofluoride 1 Σ 615 880 265 0.698
ND3 Ammonia-d3 2 A1 748 533 -215 1.404
SiCl2 Dichlorosilylene 2 A1 201 153 -48 1.312
B2Cl4 Diboron tetrachloride 1 A1 1122 1820 698 0.617
B2Cl4 Diboron tetrachloride 8 E 512 276 -236 1.858
B2Cl4 Diboron tetrachloride 9 E 104 -109 -213 -0.952
FSSF Difluorodisulfane 2 A 615 386 -229 1.593
FSSF Difluorodisulfane 3 A 301 181 -120 1.667
FSSF Difluorodisulfane 4 torsion A 183 138 -45 1.324
FSSF Difluorodisulfane 6 B 320 210 -110 1.520
XeF2 Xenon difluoride 1 Σg 517 399 -118 1.295
XeF4 Xenon tetrafluoride 2 A2u 291 231 -60 1.258
XeF4 Xenon tetrafluoride 5 B2u 216 135 -81 1.602
XeF4 Xenon tetrafluoride 7 Eu 161 126 -35 1.274
SiH2D2 silane-d2 6 B1 2183 1535 -648 1.422
SiH2D2 silane-d2 8 B2 1601 2124 523 0.754
SiH2D2 silane-d2 9 B2 862 674 -188 1.278
SF5Cl sulfur chloropentafluoride 3 A1 603 448 -154 1.344
SF5Cl sulfur chloropentafluoride 4 A1 404 285 -119 1.416
SF5Cl sulfur chloropentafluoride 5 B1 504 338 -166 1.492
SF5Cl sulfur chloropentafluoride 9 E 592 398 -194 1.489
SF5Cl sulfur chloropentafluoride 10 E 441 286 -155 1.540
SF5Cl sulfur chloropentafluoride 11 E 273 159 -114 1.722
HSSSH trisulfane 5 A' 240 152 -88 1.574
H3O+ hydronium cation 2 A1 954 481 -474 1.986
ZnH2 Zinc hydride 3 Πu 633 -284 -917 -2.227
SeCl2 Selenium Dichloride 2 A1 153 117 -36 1.303
C2H4O4 Formic acid dimer 2 Ag 2949 2037 -912 1.448
C2H4O4 Formic acid dimer 18 Bu 2939 2310 -628 1.272
C2H4O4 Formic acid dimer 24 Bu 268 439 171 0.610
HS2 Thiosulfeno radical 3 A' 596 451 -145 1.322
SiBr+ Silicon monobromide cation 1 Σ 532 423 -109 1.258
NH4 Ammonium radical 2 E 1581 1262 -319 1.253
SCl sulfur monochloride 1 Σ 577 454 -123 1.270
FOO Dioxygen monofluoride radical 1 A' 1487 1094 -393 1.359
ClOO chloroperoxy radical 2 A' 414 309 -105 1.341
ClOO chloroperoxy radical 3 A' 201 132 -70 1.530
B4H10 Tetraborane(10) 11 A1 785 588 -197 1.336
B4H10 Tetraborane(10) 12 A1 559 242 -317 2.307
B4H10 Tetraborane(10) 19 A2 662 399 -263 1.661
B4H10 Tetraborane(10) 36 B2 236 375 139 0.630
BH3PH3 borane phosphine 5 A1 572 450 -122 1.271
AlCN Aluminum monocyanide 3 Π 132 253 121 0.521
B5H9 pentaborane9 13 B1 240 612 372 0.392
B5H9 pentaborane9 16 B2 1036 785 -251 1.320
B5H9 pentaborane9 18 B2 600 467 -133 1.284
B5H9 pentaborane9 22 E 1409 1066 -343 1.322
CaS Calcium sulfide 1 Σ 459 346 -113 1.326
SSO Disulfur monoxide 2 A' 679 482 -197 1.408
SSO Disulfur monoxide 3 A' 380 277 -103 1.371
OPCl Phosphorus oxychloride 3 A' 492 237 -255 2.078
H3AlO3 Aluminum hydroxide 8 E' 655 501 -154 1.306
SeBr2 Selenium dibromide 2 A1 105 81 -24 1.291
S2 Sulfur diatomic 1 Σg 720 557 -163 1.293
S2N2 Disulfur dinitride 4 B2u 790 547 -243 1.443
S2N2 Disulfur dinitride 6 B3u 474 304 -170 1.558
H2OH2O water dimer 6 A' 311 551 240 0.565
H2OH2O water dimer 7 A' 143 297 154 0.481
H2OH2O water dimer 8 A' 103 204 101 0.504
H2OH2O water dimer 10 A" 523 887 364 0.589
H2OH2O water dimer 11 A" 108 225 117 0.481
H2POH Phosphinous acid 9 A" 375 219 -156 1.712
ClOF3 Chlorine trifluoride oxide 1 A' 1222 854 -368 1.430
ClOF3 Chlorine trifluoride oxide 4 A' 482 327 -155 1.475
ClOF3 Chlorine trifluoride oxide 5 A' 319 200 -119 1.591
ClOF3 Chlorine trifluoride oxide 6 A' 224 139 -85 1.614
ClOF3 Chlorine trifluoride oxide 8 A" 499 322 -177 1.552
ClOF3 Chlorine trifluoride oxide 9 A" 412 262 -150 1.571
Al2 Aluminum diatomic 1 Σg 284 188 -96 1.514
CHFCl Chlorofluoromethyl radical 6 A 540 341 -199 1.582
ClS2 Sulfur chloride 1 A' 662 486 -176 1.363
ClS2 Sulfur chloride 3 A' 196 155 -41 1.262
ZnCH3 Zinc monomethyl 6 E 315 638 323 0.494
H2CNCN cyanamide, methylene 3 A' 2208 2987 779 0.739
H2CNCN cyanamide, methylene 4 A' 1621 2217 596 0.731
C2H3NO Nitrosoethylene 11 A' 490 322 -168 1.522
SNO Nitrogen oxide sulfide 3 A' 792 439 -353 1.804
INO Nitrosyl iodide 2 A' 216 510 294 0.424
INO Nitrosyl iodide 3 A' 470 249 -221 1.885
SSCl2 Thiothionyl chloride 1 A' 699 530 -169 1.318
AlNC Aluminum isocyanide 3 Π 100 179 79 0.560
SFCl Sulfur chloride fluoride 2 A' 552 424 -128 1.303
SFCl Sulfur chloride fluoride 3 A' 277 190 -87 1.456
ClONO chlorine nitrite 5 A' 270 212 -58 1.272
BrOO Bromine dioxide 1 A' 1487 1091 -396 1.363
HSO3 Hydroxysulfonyl radical 3 A 1296 874 -422 1.484
HSO3 Hydroxysulfonyl radical 4 A 1097 703 -394 1.560
HSO3 Hydroxysulfonyl radical 6 A 538 373 -165 1.444
ONONO Nitrosyl nitrite 9 B2 380 605 225 0.628
NSO sulfinyl amidogen 1 A' 1202 872 -330 1.379
NSO sulfinyl amidogen 2 A' 1010 562 -448 1.798