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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/3-21G
Calculated values were scaled by 0.9723.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 364 164 0.549
C2H6O2S Dimethyl sulfone 13 A2 326 206 -120 1.582
C2H6O2S Dimethyl sulfone 19 B1 396 282 -114 1.407
C2H6O2S Dimethyl sulfone 20 B1 262 170 -92 1.538
C2H6O2S Dimethyl sulfone 27 B2 465 319 -146 1.460
C2H4+ Ethylene cation 4 torsion Au 84 -203 -287 -0.414
HCN+ hydrogen cyanide cation 1 Σ 3050 3617 567 0.843
HCN+ hydrogen cyanide cation 2 Σ 1800 2809 1009 0.641
CH3SH+ Methanethiol cation 8 A' 687 531 -156 1.294
CH2I2 Diiodomethane 3 A1 704 456 -248 1.543
CH2I2 Diiodomethane 4 A1 285 115 -170 2.469
CH2I2 Diiodomethane 9 B2 738 581 -157 1.271
HNCO Isocyanic acid 4 A' 777 582 -195 1.335
CH3SCH3+ dimethyl sulfide cation 6 A1 678 538 -140 1.261
CH3SCH3+ dimethyl sulfide cation 15 B1 172 105 -67 1.631
CF3Cl Methane, chlorotrifluoro- 3 A1 476 384 -92 1.239
C3F8 perfluoropropane 13 A2 276 206 -70 1.339
C10H8 naphthalene 27 B2g 770 603 -167 1.277
CH3CH2CH2CH3 Butane 5 Ag 1442 420 -1022 3.433
CH3CH2CH2CH3 Butane 7 Ag 1361 813 -548 1.673
CH3CH2CH2CH3 Butane 30 Bu 1461 2950 1489 0.495
CH3CH2CH2CH3 Butane 35 Bu 964 3013 2049 0.320
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 185 -2775 15.966
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 230 -2730 12.864
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 615 -831 2.349
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 679 -765 2.128
CH2BrCH2Cl 1-bromo-2-chloroethane 5 A' 1284 1017 -267 1.262
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1508 782 0.481
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1513 883 0.416
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 3049 2798 0.082
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 3057 2855 0.066
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 105 -2905 28.664
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 760 -2250 3.962
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 939 -320 1.340
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3107 2344 0.246
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3130 3007 0.039
C3H6O 2-Propen-1-ol 22 A 377 305 -72 1.237
C3H6O 2-Propen-1-ol 24 A 188 91 -97 2.064
CH2ClCHO chloroacetaldehyde 15 torsion A 27 80 53 0.337
CH2ClCHO chloroacetaldehyde 15 A" 59 149 90 0.396
C2H2O2 Ethanedial 7 torsion Au 127 196 69 0.647
C3F6 hexafluoropropene 21 A" 60 -11 -71 -5.621
C5H8 Cyclopentene 18 torsion A' 254 116 -138 2.189
CH2N4 1H-Tetrazole 11 A' 925 744 -181 1.244
C2H2N4 sym-tetrazine 13 B2u 883 484 -399 1.823
CBrCl2F bromodichlorofluoromethane 3 A' 502 405 -97 1.241
C4H6O2 2,3-Butanedione 16 torsion Au 48 79 31 0.607
C4H6O2 2,3-Butanedione 21 torsion Bg 240 107 -133 2.247
C4H2 Diacetylene 7 Πg 482 -647 -1129 -0.745
C4H2 Diacetylene 9 Πu 231 134 -97 1.722
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 990 -401 1.405
CH2FCH2CH3 1-Fluoropropane 22 A" 890 1280 390 0.695
F2CCCF2 tetrafluoroallene 11 E 90 73 -17 1.239
C2H3NO3 Oxamic acid 3 A' 2600 3450 850 0.754
C2H3NO3 Oxamic acid 15 A' 328 265 -63 1.236
C2H3NO3 Oxamic acid 17 A" 815 630 -185 1.294
C2H3NO3 Oxamic acid 18 A" 745 599 -146 1.245
C2H3NO3 Oxamic acid 21 A" 162 109 -53 1.489
C3H6O Oxetane 23 B2 1228 956 -272 1.284
HCNO fulminic acid 3 Σ 1254 996 -258 1.259
HCNO fulminic acid 5 torsion Π 224 497 272 0.451
Zn(CH3)2 dimethyl zinc 11 E' 134 -90 -224 -1.485
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 729 -2350 4.224
C5H8 1,4-Pentadiene 16 A 137 299 162 0.458
C5H8 1,4-Pentadiene 17 torsion A 102 80 -22 1.283
C5H8 1,4-Pentadiene 17 torsion A 102 80 -22 1.283
P(CH3)3 trimethylphosphine 22 E 259 180 -79 1.443
C2H4F2 1,2-difluoroethane 18 Bu 295 233 -62 1.266
CH3SSCH3 Disulfide, dimethyl 10 A 509 395 -114 1.290
CH3SSCH3 Disulfide, dimethyl 11 A 240 188 -52 1.274
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 74 -43 1.590
CH3SSCH3 Disulfide, dimethyl 23 B 274 221 -53 1.241
C6H8 1,4-Cyclohexadiene 19 B1u 108 80 -28 1.347
H2CS- thioformaldehyde anion 4 B1 450 -72 -522 -6.213
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 529 192 0.637
GeO2 Germanium dioxide 3 Πu 196 -115 -311 -1.695
LiOH lithium hydroxide 3 Π 257 459 202 0.559
FCN Cyanogen fluoride 3 Π 451 365 -86 1.235
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 227 83 0.636
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 340 -116 1.341
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 110 -61 1.559
CCl2 dichloromethylene 1 A1 730 579 -151 1.262
CCl2 dichloromethylene 2 A1 335 266 -69 1.260
CCl2 dichloromethylene 3 B2 758 557 -201 1.361
CFCl chlorofluoromethylene 2 A' 753 598 -155 1.258
CFCl chlorofluoromethylene 3 A' 447 337 -110 1.325
CFCl2 dichlorofluoromethyl radical 2 A' 747 515 -232 1.451
CFCl2 dichlorofluoromethyl radical 5 A" 919 744 -175 1.235
FCO+ Carbonyl fluoride cation 3 Π 650 472 -178 1.378
HCCl Chloromethylene 3 A' 812 593 -218 1.368
C2H Ethynyl radical 3 torsion Π 372 747 375 0.497
CH3 Methyl radical 2 torsion A2" 606 435 -172 1.396
SF6 Sulfur Hexafluoride 4 T1u 616 474 -141 1.298
SF6 Sulfur Hexafluoride 5 T2g 525 401 -124 1.310
SF6 Sulfur Hexafluoride 6 T2u 347 264 -83 1.316
COHCl Formyl chloride 5 A' 457 370 -87 1.236
CH2OH Hydroxymethyl radical 9 torsion A 234 414 180 0.565
HCO Formyl radical 2 A' 1868 2332 463 0.801
HCCN cyanomethylene 5 Π 129 -207 -336 -0.622
SO2F2 Sulfuryl fluoride 3 A1 544 424 -120 1.284
SO2F2 Sulfuryl fluoride 4 A1 385 292 -93 1.320
SO2F2 Sulfuryl fluoride 5 A2 388 288 -100 1.346
SO2F2 Sulfuryl fluoride 7 B1 539 375 -164 1.436
SO2F2 Sulfuryl fluoride 8 B2 1502 1200 -302 1.251
SO2F2 Sulfuryl fluoride 9 B2 553 414 -139 1.334
H2CCCCH2 Butatriene 10 B2g 544 283 -261 1.923
H2CCCCH2 Butatriene 16 B3g 330 255 -75 1.296
CH3SO2NH2 methanesulfonamide 12 A' 533 413 -120 1.289
CH3SO2NH2 methanesulfonamide 13 A' 493 349 -144 1.413
CH3SO2NH2 methanesulfonamide 14 A' 318 254 -64 1.253
CH3SO2NH2 methanesulfonamide 21 A" 429 307 -122 1.396
CCl+ carbon monochloride cation 1 Σ 1165 904 -261 1.288
CH2CHO Vinyloxy radical 10 A" 703 1009 306 0.697
CH2CHO Vinyloxy radical 11 A" 557 799 242 0.697
CH2Cl chloromethyl radical 4 B1 402 -315 -717 -1.276
TeO2 Tellurium Dioxide 1 A1 823 282 -541 2.921
SO3 Sulfur trioxide 2 A2" 498 301 -197 1.657
SO3 Sulfur trioxide 4 E' 530 410 -120 1.294
C2Cl2 dichloroacetylene 4 Πg 333 579 246 0.576
HClO4 perchloric acid 3 A' 1180 779 -401 1.516
HClO4 perchloric acid 4 A' 1038 617 -421 1.682
HClO4 perchloric acid 5 A' 711 522 -189 1.361
HClO4 perchloric acid 6 A' 569 345 -224 1.651
HClO4 perchloric acid 7 A' 548 315 -233 1.739
HClO4 perchloric acid 8 A' 405 234 -171 1.733
HClO4 perchloric acid 9 A" 1242 789 -453 1.575
HClO4 perchloric acid 10 A" 576 356 -220 1.620
HClO4 perchloric acid 11 A" 408 259 -149 1.572
HClO4 perchloric acid 12 A" 191 -244 -435 -0.783
BF3+ boron trifluoride cation 5 B2 1791 3668 1877 0.488
SOCl2 thionyl chloride 2 A' 492 346 -146 1.420
SOCl2 thionyl chloride 3 A' 344 237 -107 1.449
SOCl2 thionyl chloride 4 A' 194 107 -87 1.805
SOCl2 thionyl chloride 5 A" 455 345 -110 1.320
SOCl2 thionyl chloride 6 A" 284 195 -89 1.458
H2O2 Hydrogen peroxide 4 torsion A 371 121 -250 3.057
O2+ diatomic oxygen cation 1 Σg 1873 1281 -592 1.463
Cl2 Chlorine diatomic 1 Σg 554 407 -147 1.361
HN3+ Hydrazoic acid cation 2 A' 1850 2948 1098 0.628
HN3+ Hydrazoic acid cation 4 A' 850 520 -330 1.633
MgF2 Magnesium fluoride 3 Πu 165 133 -32 1.237
F2SO Thionyl Fluoride 4 A' 378 297 -81 1.274
F2SO Thionyl Fluoride 6 A" 393 314 -79 1.251
FOOF Perfluoroperoxide 1 A 1210 897 -313 1.349
FOOF Perfluoroperoxide 4 torsion A 202 131 -71 1.543
FOOF Perfluoroperoxide 5 B 614 906 292 0.678
NF3 Nitrogen trifluoride 1 A1 1032 531 -501 1.942
NF3 Nitrogen trifluoride 3 E 907 398 -509 2.280
NF3 Nitrogen trifluoride 4 E 492 907 415 0.542
SF4 Sulfur tetrafluoride 4 A1 228 127 -101 1.794
BeBr2 Beryllium bromide 3 Πu 207 163 -44 1.273
BeF2 Beryllium fluoride 3 Πu 343 268 -75 1.279
FNO Nitrosyl fluoride 1 A' 1844 1398 -446 1.319
IBr Iodine monobromide 1 Σ 267 212 -55 1.260
CaBr2 Calcium dibromide 3 Πu 72 45 -27 1.617
PBr3 Phosphorus tribromide 1 A1 380 303 -77 1.254
PBr3 Phosphorus tribromide 2 A1 162 120 -42 1.351
PBr3 Phosphorus tribromide 4 E 116 88 -28 1.322
SiBr4 Silicon tetrabromide 1 A1 249 200 -49 1.244
ClF3 Chlorine trifluoride 1 A1 752 541 -211 1.390
ClF3 Chlorine trifluoride 2 A1 529 400 -129 1.322
ClF3 Chlorine trifluoride 3 A1 328 261 -67 1.256
ClF3 Chlorine trifluoride 4 B1 328 231 -97 1.420
ClF3 Chlorine trifluoride 6 B2 442 326 -116 1.356
HOCl+ hypochlorous acid cation 3 A' 830 544 -286 1.526
ICl Iodine monochloride 1 Σ 381 302 -79 1.262
N2O Nitrous oxide 3 Π 589 464 -125 1.269
ClSSCl Disulfur dichloride 1 A 546 388 -158 1.405
ClSSCl Disulfur dichloride 2 A 466 359 -107 1.297
ClSSCl Disulfur dichloride 3 A 202 133 -69 1.515
ClSSCl Disulfur dichloride 4 torsion A 95 59 -36 1.619
ClSSCl Disulfur dichloride 6 B 244 163 -81 1.494
O3 Ozone 3 B2 1042 1933 891 0.539
OClO- Chlorine dioxide anion 1 A1 790 443 -347 1.783
OClO- Chlorine dioxide anion 2 A1 418 225 -193 1.855
OClO- Chlorine dioxide anion 3 B2 823 608 -215 1.353
OClO Chlorine dioxide 1 A1 946 655 -291 1.444
OClO Chlorine dioxide 2 A1 448 304 -144 1.473
OClO Chlorine dioxide 3 B2 1110 774 -336 1.434
NO Nitric oxide 1 Σ 1876 3614 1738 0.519
NO2+ Nitrogen dioxide cation 3 Πu 639 478 -161 1.337
S8 Octasulfur 1 A1 475 356 -119 1.333
S8 Octasulfur 2 A1 218 148 -70 1.476
S8 Octasulfur 4 B2 243 174 -69 1.399
S8 Octasulfur 5 E1 471 357 -114 1.319
S8 Octasulfur 6 E1 191 133 -58 1.435
S8 Octasulfur 7 E2 475 375 -100 1.267
S8 Octasulfur 8 E2 152 111 -41 1.369
S8 Octasulfur 9 E2 56 42 -14 1.334
S8 Octasulfur 11 E3 248 168 -80 1.477
N2O3 Dinitrogen trioxide 6 A' 241 353 112 0.682
N2O3 Dinitrogen trioxide 9 torsion A" 63 151 88 0.418
SCl2 Sulfur dichloride 1 A1 525 388 -137 1.352
SCl2 Sulfur dichloride 2 A1 208 137 -71 1.523
SCl2 Sulfur dichloride 3 B2 535 402 -133 1.331
SF5 Sulfur pentafluoride 3 A1 554 424 -130 1.306
SF5 Sulfur pentafluoride 8 E 525 405 -120 1.297
SF5 Sulfur pentafluoride 9 E 387 258 -129 1.498
C3O Tricarbon monoxide 5 Π 109 70 -39 1.558
NS Mononitrogen monosulfide 1 Σ 1204 699 -505 1.722
VO Vanadium monoxide 1 Σ 1002 1581 580 0.633
FO Oxygen monofluoride 1 Σ 1033 1989 956 0.519
SiC2 Silicon dicarbide 3 B2 196 -195 -391 -1.009
C3 carbon trimer 3 Πu 63 -155 -218 -0.409
LiO2 Lithium dioxide 3 B2 509 846 337 0.602
TiO Titanium monoxide 1 Σ 1000 1634 634 0.612
C4 Carbon tetramer 4 Πg 323 -227 -550 -1.421
C4 Carbon tetramer 5 Πu 160 105 -55 1.526
P2 Phosphorus diatomic 1 Σg 775 626 -149 1.238
S3- Sulfur trimer anion 3 B2 594 -1019 -1613 -0.583
S3 Sulfur trimer 2 A1 281 456 175 0.616
NI3 Nitrogen triiodide 3 E 354 509 155 0.695
BrNO Nitrosyl bromide 1 A' 1799 1426 -373 1.262
PI3 Phosphorus triiodide 1 A1 303 239 -64 1.269
PI3 Phosphorus triiodide 2 A1 111 87 -24 1.283
PI3 Phosphorus triiodide 4 E 79 61 -18 1.295
H2S2 Disulfane 3 A 515 390 -125 1.320
H2S2 Disulfane 4 torsion A 417 301 -116 1.387
SeF4 Selenium tetrafluoride 4 A1 156 121 -35 1.290
SiH3Br bromosilane 3 A1 430 348 -82 1.235
SiH3Cl chlorosilane 3 A1 551 441 -110 1.249
SiI4 silicon tetraiodide 1 A1 168 134 -34 1.256
HSiBr monobromosilylene 3 A' 413 327 -86 1.262
FSSF Difluorodisulfane 2 A 615 359 -256 1.714
FSSF Difluorodisulfane 3 A 301 169 -132 1.776
FSSF Difluorodisulfane 4 torsion A 183 114 -69 1.607
FSSF Difluorodisulfane 6 B 320 203 -117 1.574
XeF2 Xenon difluoride 1 Σg 517 372 -144 1.387
XeF4 Xenon tetrafluoride 1 A1g 554 388 -166 1.428
XeF4 Xenon tetrafluoride 3 B1g 524 399 -125 1.312
XeF4 Xenon tetrafluoride 4 B2g 218 173 -45 1.258
XeF4 Xenon tetrafluoride 5 B2u 216 149 -67 1.449
NH2- amino anion 1 A1 3122 2543 -579 1.228
NH2- amino anion 3 B2 3190 2589 -601 1.232
KrF2 Krypton difluoride 1 Σg 449 221 -228 2.031
KrF2 Krypton difluoride 3 Πu 235 153 -82 1.532
SF5Cl sulfur chloropentafluoride 3 A1 603 483 -119 1.247
SF5Cl sulfur chloropentafluoride 4 A1 404 282 -122 1.432
SF5Cl sulfur chloropentafluoride 5 B1 504 370 -134 1.362
SF5Cl sulfur chloropentafluoride 9 E 592 434 -158 1.365
SF5Cl sulfur chloropentafluoride 10 E 441 310 -131 1.421
SF5Cl sulfur chloropentafluoride 11 E 273 168 -105 1.622
HSSSH trisulfane 3 A 480 372 -108 1.292
HSSSH trisulfane 8 B 480 382 -98 1.256
HSSSH trisulfane 3 A' 480 371 -109 1.295
HSSSH trisulfane 5 A' 240 146 -94 1.644
HSSSH trisulfane 8 A" 480 383 -97 1.254
BrCl Bromine monochloride 1 Σ 441 346 -95 1.274
HOClO Chlorous acid 3 A 978 623 -355 1.569
HSiCl Chlorosilylene 3 A' 523 408 -115 1.282
SiCl Clorosilylidyne 1 Σ 531 411 -120 1.291
H3O+ hydronium cation 2 A1 954 296 -658 3.225
ZnH2 Zinc hydride 2 Σu 1889 1475 -415 1.281
ZnH2 Zinc hydride 3 Πu 633 38 -595 16.794
SBr2 Sulfur dibromide 1 A1 405 313 -92 1.292
SeCl2 Selenium Dichloride 1 A1 415 332 -83 1.251
SeCl2 Selenium Dichloride 2 A1 153 115 -38 1.330
ClONO2 Chlorine nitrate 9 torsion A" 124 87 -36 1.418
SiBr Silicon monobromide 1 Σ 421 332 -89 1.269
SiBr+ Silicon monobromide cation 1 Σ 532 414 -118 1.284
SCN thiocyanato radical 1 Σ 1942 2588 646 0.750
AsCl Arsenic monochloride 1 Σ 439 351 -88 1.252
B4H10 Tetraborane(10) 11 A1 785 565 -220 1.391
B4H10 Tetraborane(10) 12 A1 559 256 -303 2.184
B4H10 Tetraborane(10) 19 A2 662 430 -232 1.539
B4H10 Tetraborane(10) 36 B2 236 342 106 0.689
FSN Thiazyl fluoride 1 A' 1372 1106 -266 1.240
BH3PH3 borane phosphine 5 A1 572 356 -216 1.605
AlCN Aluminum monocyanide 3 Π 132 252 120 0.524
B5H9 pentaborane9 13 B1 240 630 390 0.381
B5H9 pentaborane9 16 B2 1036 780 -256 1.327
B5H9 pentaborane9 18 B2 600 447 -153 1.342
B5H9 pentaborane9 22 E 1409 1108 -301 1.272
BBr Boron monobromide 1 Σ 677 515 -162 1.314
CaS Calcium sulfide 1 Σ 459 312 -147 1.469
SSO Disulfur monoxide 2 A' 679 550 -129 1.235
SSO Disulfur monoxide 3 A' 380 284 -96 1.338
OPCl Phosphorus oxychloride 3 A' 492 237 -255 2.074
H3AlO3 Aluminum hydroxide 8 E' 655 507 -148 1.291
NCO isocyanato radical 1 Σ 1921 1541 -380 1.247
SeBr2 Selenium dibromide 2 A1 105 79 -26 1.330
S2 Sulfur diatomic 1 Σg 720 518 -202 1.389
S2N2 Disulfur dinitride 1 Ag 913 726 -187 1.257
S2N2 Disulfur dinitride 4 B2u 790 1197 408 0.660
S2N2 Disulfur dinitride 6 B3u 474 318 -156 1.490
H2POH Phosphinous acid 9 A" 375 208 -167 1.805
H3+ hydrogen trimer cation 1 A1' 3178 3598 420 0.883
Mg2 Magnesium diatomic 1 Σg 48 27 -21 1.795
ClOF3 Chlorine trifluoride oxide 1 A' 1222 749 -473 1.632
ClOF3 Chlorine trifluoride oxide 2 A' 694 518 -176 1.339
ClOF3 Chlorine trifluoride oxide 4 A' 482 337 -145 1.432
ClOF3 Chlorine trifluoride oxide 5 A' 319 222 -97 1.436
ClOF3 Chlorine trifluoride oxide 6 A' 224 150 -74 1.498
ClOF3 Chlorine trifluoride oxide 8 A" 499 338 -161 1.477
ClOF3 Chlorine trifluoride oxide 9 A" 412 297 -115 1.385
CHFCl Chlorofluoromethyl radical 6 A 540 335 -205 1.611
ZnCH3 Zinc monomethyl 6 E 315 616 301 0.511
NH2NN+ hydrazoic acid, protonated 6 A' 489 182 -307 2.690
H2CNCN cyanamide, methylene 3 A' 2208 3001 793 0.736
H2CNCN cyanamide, methylene 4 A' 1621 2207 586 0.734
ClSO Sulfur chloride oxide 1 A' 1163 736 -427 1.581
H2COO Dioxymethyl radical 6 A' 908 604 -304 1.505
NNS Nitrogen sulfide 2 Σ 752 561 -191 1.340
SNO Nitrogen oxide sulfide 3 A' 792 438 -355 1.810
ONNO NO dimer 1 A1 1868 1472 -396 1.269
ONNO NO dimer 2 A1 239 410 170 0.584
ONNO NO dimer 3 A1 135 306 171 0.440
ONNO NO dimer 4 torsion A2 117 207 90 0.567
ONNO NO dimer 5 B2 1789 1403 -386 1.275
ONNO NO dimer 6 B2 429 659 230 0.651
INO Nitrosyl iodide 2 A' 216 467 251 0.462
INO Nitrosyl iodide 3 A' 470 217 -253 2.163
SSCl2 Thiothionyl chloride 1 A' 699 531 -168 1.316
SSCl2 Thiothionyl chloride 2 A' 403 302 -101 1.336
SSCl2 Thiothionyl chloride 5 A" 377 284 -93 1.328
AlNC Aluminum isocyanide 3 Π 100 190 90 0.526
SFCl Sulfur chloride fluoride 2 A' 552 401 -151 1.377
SFCl Sulfur chloride fluoride 3 A' 277 185 -92 1.497
BrONO Bromine nitrite 1 A' 1723 1375 -349 1.254
HSO3 Hydroxysulfonyl radical 3 A 1296 961 -335 1.349
HSO3 Hydroxysulfonyl radical 4 A 1097 804 -293 1.364
HSO3 Hydroxysulfonyl radical 6 A 538 435 -104 1.239
ONONO Nitrosyl nitrite 1 A1 1740 1385 -355 1.256
ONONO Nitrosyl nitrite 6 B1 140 109 -31 1.288
ONONO Nitrosyl nitrite 7 B2 1697 1333 -364 1.273
ONONO Nitrosyl nitrite 9 B2 380 614 234 0.619
NSO sulfinyl amidogen 2 A' 1010 750 -260 1.347