return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
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Bad vibrational frequency predictions

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 B3LYP/3-21G
Calculated values were scaled by 0.9649.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 164 51 0.690
CH3CONH2 Acetamide 20 A 259 401 142 0.645
CH3OH Methyl alcohol 12 A" 200 374 174 0.535
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 520 -152 1.293
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 286 -96 1.335
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 241 -67 1.280
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 540 -155 1.287
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 221 -112 1.505
C2H6O2S Dimethyl sulfone 7 A1 703 532 -171 1.321
C2H6O2S Dimethyl sulfone 8 A1 496 380 -116 1.304
C2H6O2S Dimethyl sulfone 9 A1 294 229 -65 1.283
C2H6O2S Dimethyl sulfone 13 A2 326 191 -135 1.711
C2H6O2S Dimethyl sulfone 19 B1 396 265 -131 1.493
C2H6O2S Dimethyl sulfone 20 B1 262 157 -105 1.669
C2H6O2S Dimethyl sulfone 26 B2 771 597 -174 1.290
C2H6O2S Dimethyl sulfone 27 B2 465 300 -165 1.550
C2H4+ Ethylene cation 4 Au 84 -503 -587 -0.167
CH3SH+ Methanethiol cation 8 A' 687 527 -160 1.305
CHONH2 formamide 12 A" 289 480 192 0.601
HNCO Isocyanic acid 4 A' 777 575 -201 1.350
CCl2O Phosgene 2 A1 567 452 -115 1.254
CCl2O Phosgene 5 B2 849 667 -182 1.272
CHF2Cl difluorochloromethane 6 A' 413 328 -85 1.261
CBr2F2 Methane, dibromodifluoro- 3 A1 140 292 152 0.479
CF3Cl Methane, chlorotrifluoro- 3 A1 476 373 -103 1.277
C3F8 perfluoropropane 13 A2 276 202 -74 1.364
CH3COOCH3 methyl acetate 26 A" 136 68 -68 2.003
CH3COOCH3 methyl acetate 27 A" 110 60 -50 1.841
CF2CCl2 difluorodichloroethylene 7 B1 1327 628 -699 2.114
CF2CCl2 difluorodichloroethylene 8 B1 989 300 -689 3.300
CF2CCl2 difluorodichloroethylene 11 B2 564 434 -130 1.298
CF2CCl2 difluorodichloroethylene 12 B2 323 171 -152 1.894
C6H5NO2 Nitrobenzene 2 A1 3080 1566 -1514 1.966
C6H5NO2 Nitrobenzene 3 A1 3050 1477 -1573 2.065
C6H5NO2 Nitrobenzene 4 A1 1588 1190 -398 1.334
C6H5NO2 Nitrobenzene 5 A1 1480 1151 -329 1.286
C6H5NO2 Nitrobenzene 6 A1 1348 1069 -279 1.262
C6H5NO2 Nitrobenzene 9 A1 1021 765 -256 1.335
C6H5NO2 Nitrobenzene 10 A1 1002 655 -347 1.529
C6H5NO2 Nitrobenzene 11 A1 851 391 -460 2.175
C6H5NO2 Nitrobenzene 14 A2 975 426 -549 2.286
C6H5NO2 Nitrobenzene 15 A2 838 83 -755 10.088
C6H5NO2 Nitrobenzene 18 B1 998 790 -208 1.263
C6H5NO2 Nitrobenzene 19 B1 936 709 -227 1.321
C6H5NO2 Nitrobenzene 21 B1 704 443 -261 1.590
C6H5NO2 Nitrobenzene 22 B1 675 177 -498 3.804
C6H5NO2 Nitrobenzene 25 B2 3080 1575 -1505 1.955
C6H5NO2 Nitrobenzene 26 B2 3080 1463 -1617 2.105
C6H5NO2 Nitrobenzene 32 B2 1162 629 -533 1.846
C6H5NO2 Nitrobenzene 33 B2 1069 481 -588 2.221
C6H5NO2 Nitrobenzene 34 B2 613 252 -361 2.433
C3H6O 2-Propen-1-ol 22 A 377 301 -76 1.252
C3H6O 2-Propen-1-ol 24 A 188 101 -87 1.866
C2H2O2 Ethanedial 7 Au 127 198 71 0.641
CH3OCHO methyl formate 18 A" 130 58 -72 2.232
C4H8O2 1,4-Dioxane 19 Au 288 219 -69 1.316
C5H8 Cyclopentene 18 A' 254 115 -139 2.200
C4H8 cyclobutane 6 A1 199 159 -40 1.253
CH2N4 1H-Tetrazole 11 A' 925 737 -188 1.255
C2H2N4 sym-tetrazine 13 B2u 883 701 -182 1.260
N2H4 Hydrazine 6 A 780 621 -159 1.256
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 557 206 0.630
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 339 -870 3.563
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 357 -176 1.492
C6F6 hexafluorobenzene 8 B2g 243 186 -57 1.304
C6F6 hexafluorobenzene 20 E2u 175 136 -39 1.288
C4H6O2 2,3-Butanedione 16 Au 48 17 -31 2.854
C4H6O2 2,3-Butanedione 21 Bg 240 49 -191 4.940
C2N2 Cyanogen 4 Πg 503 762 259 0.660
Cl2CS Thiophosgene 5 B2 816 655 -161 1.247
C5H12 Propane, 2,2-dimethyl- 12 T1 203 316 113 0.643
C2H3NO3 Oxamic acid 3 A' 2600 3353 753 0.775
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.276
C2H3NO3 Oxamic acid 21 A" 162 114 -48 1.418
C3H6O Oxetane 23 B2 1228 937 -291 1.311
C3O2 Carbon suboxide 7 Πu 61 147 86 0.414
HCNO fulminic acid 5 Π 224 527 303 0.426
C5H8 1,4-Pentadiene 16 A 137 302 165 0.454
C5H8 1,4-Pentadiene 17 A 102 81 -21 1.255
CH2FCl fluorochloromethane 5 A' 760 602 -158 1.263
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 175 -52 1.296
CH3SSCH3 Disulfide, dimethyl 10 A 509 406 -103 1.255
CH3SSCH3 Disulfide, dimethyl 11 A 240 185 -55 1.300
CH3SSCH3 Disulfide, dimethyl 12 A 134 108 -26 1.244
CH3SSCH3 Disulfide, dimethyl 13 A 117 70 -47 1.678
CH3SSCH3 Disulfide, dimethyl 23 B 274 214 -60 1.281
C4N2 2-Butynedinitrile 6 Πg 504 912 408 0.553
C4N2 2-Butynedinitrile 8 Πu 472 689 217 0.685
GeO2 Germanium dioxide 3 Πu 196 -82 -277 -2.390
LiOH lithium hydroxide 3 Π 257 410 153 0.626
NaOH sodium hydroxide 3 Π 300 226 -74 1.327
SiF2+ Silicon difluoride cation 2 A1 350 268 -82 1.306
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 221 77 0.652
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.315
CCl2 dichloromethylene 2 A1 335 267 -68 1.254
CCl2 dichloromethylene 3 B2 758 565 -193 1.341
FCO+ Carbonyl fluoride cation 3 Π 650 495 -155 1.314
CH3OO methylperoxy radical 12 A" 170 129 -41 1.314
CH3 Methyl radical 2 A2" 606 476 -131 1.274
SF6 Sulfur Hexafluoride 4 T1u 616 423 -193 1.457
SF6 Sulfur Hexafluoride 5 T2g 525 355 -170 1.477
SF6 Sulfur Hexafluoride 6 T2u 347 227 -120 1.528
COHCl Formyl chloride 5 A' 457 367 -90 1.246
CH2OH Hydroxymethyl radical 9 A 234 417 183 0.561
ClCO carbonyl monochloride 2 A' 570 345 -225 1.652
ClCO carbonyl monochloride 3 A' 335 120 -215 2.798
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 866 -270 1.312
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 148 -116 1.787
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 98 -260 3.644
C6H8 (Z)-hexa-1,3,5-triene 35 B2 479 686 207 0.699
C6H8 (Z)-hexa-1,3,5-triene 36 B2 243 351 108 0.691
SO2F2 Sulfuryl fluoride 1 A1 1269 1000 -269 1.269
SO2F2 Sulfuryl fluoride 3 A1 544 386 -158 1.408
SO2F2 Sulfuryl fluoride 4 A1 385 253 -132 1.520
SO2F2 Sulfuryl fluoride 5 A2 388 263 -125 1.475
SO2F2 Sulfuryl fluoride 7 B1 539 351 -188 1.537
SO2F2 Sulfuryl fluoride 8 B2 1502 1151 -351 1.305
SO2F2 Sulfuryl fluoride 9 B2 553 377 -176 1.466
CCl3 Trichloromethyl radical 3 E 898 722 -176 1.244
OH- hydroxide anion 1 Σ 3738 2596 -1143 1.440
OH Hydroxyl radical 1 Σ 3738 3138 -600 1.191
CHCl2 dichloromethyl radical 6 A" 902 717 -185 1.258
NF2 Difluoroamino radical 2 A1 573 454 -119 1.262
CCl carbon monochloride 1 Σ 877 639 -238 1.372
CCl+ carbon monochloride cation 1 Σ 1175 900 -275 1.306
SO2 Sulfur dioxide 1 A1 1151 917 -234 1.255
SO2 Sulfur dioxide 2 A1 518 412 -106 1.257
SO2 Sulfur dioxide 3 B2 1362 1064 -298 1.280
SO3 Sulfur trioxide 1 A1' 1065 811 -254 1.314
SO3 Sulfur trioxide 2 A2" 498 301 -197 1.655
SO3 Sulfur trioxide 3 E' 1391 1069 -322 1.301
SO3 Sulfur trioxide 4 E' 530 387 -143 1.369
I2+ Iodine diatomic cation 1 Σg 240 185 -55 1.297
C2Cl2 dichloroacetylene 4 Πg 333 583 250 0.572
HClO4 perchloric acid 3 A' 1180 817 -363 1.444
HClO4 perchloric acid 4 A' 1038 677 -361 1.534
HClO4 perchloric acid 5 A' 711 500 -211 1.423
HClO4 perchloric acid 6 A' 569 330 -239 1.726
HClO4 perchloric acid 7 A' 548 307 -241 1.785
HClO4 perchloric acid 8 A' 405 207 -198 1.960
HClO4 perchloric acid 9 A" 1242 821 -421 1.513
HClO4 perchloric acid 10 A" 576 336 -240 1.714
HClO4 perchloric acid 11 A" 408 233 -175 1.753
HClO4 perchloric acid 12 A" 191 -209 -400 -0.913
ClFO3 Perchloryl fluoride 1 A1 1061 700 -361 1.516
ClFO3 Perchloryl fluoride 2 A1 715 527 -188 1.356
ClFO3 Perchloryl fluoride 3 A1 549 314 -235 1.747
ClFO3 Perchloryl fluoride 4 E 1315 843 -472 1.559
ClFO3 Perchloryl fluoride 5 E 589 337 -252 1.747
ClFO3 Perchloryl fluoride 6 E 405 220 -185 1.843
SiO2 silicon dioxide 3 Πu 273 116 -157 2.349
PF5 Phosphorus pentafluoride 4 A2" 575 455 -120 1.264
PF5 Phosphorus pentafluoride 6 E' 533 422 -111 1.264
PF5 Phosphorus pentafluoride 8 E" 520 392 -128 1.328
HF Hydrogen fluoride 1 Σ 4138 3501 -638 1.182
NH3 Ammonia 2 A1 950 737 -213 1.289
H2SO4 Sulfuric acid 4 A 831 652 -179 1.275
H2SO4 Sulfuric acid 5 A 548 399 -149 1.372
H2SO4 Sulfuric acid 7 A 379 248 -130 1.524
H2SO4 Sulfuric acid 8 A 224 151 -73 1.482
H2SO4 Sulfuric acid 13 B 558 369 -189 1.510
H2SO4 Sulfuric acid 14 B 506 355 -151 1.426
H2SO4 Sulfuric acid 15 B 288 193 -94 1.487
SOCl2 thionyl chloride 2 A' 492 364 -128 1.352
SOCl2 thionyl chloride 3 A' 344 235 -109 1.465
SOCl2 thionyl chloride 4 A' 194 108 -86 1.800
SOCl2 thionyl chloride 5 A" 455 360 -95 1.265
SOCl2 thionyl chloride 6 A" 284 201 -83 1.414
PCl3 Phosphorus trichloride 1 A1 504 403 -101 1.249
PCl3 Phosphorus trichloride 2 A1 252 179 -73 1.407
PCl3 Phosphorus trichloride 4 E 198 135 -63 1.469
H2O2 Hydrogen peroxide 4 A 371 60 -311 6.161
O2+ diatomic oxygen cation 1 Σg 1906 1412 -494 1.350
MgF2 Magnesium fluoride 3 Πu 165 103 -62 1.596
F2SO Thionyl Fluoride 1 A' 1335 1071 -264 1.247
F2SO Thionyl Fluoride 3 A' 530 389 -141 1.363
F2SO Thionyl Fluoride 4 A' 378 246 -132 1.538
F2SO Thionyl Fluoride 6 A" 393 295 -97 1.328
FOOF Perfluoroperoxide 1 A 1210 938 -272 1.290
FOOF Perfluoroperoxide 4 A 202 162 -40 1.245
FOOF Perfluoroperoxide 5 B 614 911 297 0.674
NF3 Nitrogen trifluoride 4 E 492 385 -107 1.279
SF4 Sulfur tetrafluoride 3 A1 532 397 -135 1.339
SF4 Sulfur tetrafluoride 4 A1 228 124 -104 1.834
SF4 Sulfur tetrafluoride 7 B1 353 275 -78 1.286
SeF6 Selenium hexafluoride 4 T1u 437 341 -96 1.281
SeF6 Selenium hexafluoride 5 T2g 405 309 -96 1.311
SeF6 Selenium hexafluoride 6 T2u 264 186 -78 1.420
BeF2 Beryllium fluoride 3 Πu 343 260 -82 1.317
BrF3 Bromine trifluoride 3 A1 242 168 -74 1.441
BrF3 Bromine trifluoride 6 B2 350 267 -83 1.313
HSO3F Fluorosulfonic acid 2 A 1486 1195 -291 1.244
HSO3F Fluorosulfonic acid 7 A 562 390 -172 1.441
HSO3F Fluorosulfonic acid 8 A 551 363 -188 1.518
HSO3F Fluorosulfonic acid 9 A 518 352 -166 1.470
HSO3F Fluorosulfonic acid 10 A 409 293 -116 1.396
HSO3F Fluorosulfonic acid 11 A 390 251 -139 1.553
HSO3F Fluorosulfonic acid 12 A 266 188 -78 1.417
KF Potassium Fluoride 1 Σ 428 341 -87 1.254
BrF5 bromine pentafluoride 3 A1 369 279 -90 1.322
BrF5 bromine pentafluoride 4 B1 312 234 -78 1.333
BrF5 bromine pentafluoride 6 B2 281 153 -128 1.840
BrF5 bromine pentafluoride 8 E 415 299 -116 1.386
BrF5 bromine pentafluoride 9 E 237 171 -66 1.384
ClF3 Chlorine trifluoride 1 A1 752 593 -159 1.268
ClF3 Chlorine trifluoride 3 A1 328 201 -127 1.633
ClF3 Chlorine trifluoride 4 B1 328 238 -90 1.379
ClF3 Chlorine trifluoride 6 B2 442 278 -164 1.590
SO2Cl2 Sulfuryl chloride 1 A1 1205 912 -293 1.322
SO2Cl2 Sulfuryl chloride 2 A1 577 420 -157 1.374
SO2Cl2 Sulfuryl chloride 3 A1 408 257 -151 1.587
SO2Cl2 Sulfuryl chloride 4 A1 218 113 -105 1.937
SO2Cl2 Sulfuryl chloride 5 A2 282 153 -129 1.841
SO2Cl2 Sulfuryl chloride 6 B1 586 395 -191 1.484
SO2Cl2 Sulfuryl chloride 7 B1 388 228 -160 1.702
SO2Cl2 Sulfuryl chloride 8 B2 1434 1082 -352 1.325
SO2Cl2 Sulfuryl chloride 9 B2 362 209 -153 1.732
S2Cl2 Disulfur dichloride 1 A 546 401 -145 1.363
S2Cl2 Disulfur dichloride 2 A 466 374 -92 1.247
S2Cl2 Disulfur dichloride 3 A 202 142 -60 1.424
S2Cl2 Disulfur dichloride 4 A 95 66 -29 1.449
S2Cl2 Disulfur dichloride 6 B 244 168 -76 1.452
SiHCl3 Trichlorosilane 3 A1 254 203 -51 1.251
Cl3PO Phosphoryl chloride 2 A1 481 341 -140 1.409
Cl3PO Phosphoryl chloride 3 A1 266 182 -84 1.466
Cl3PO Phosphoryl chloride 4 E 590 427 -163 1.383
Cl3PO Phosphoryl chloride 5 E 333 243 -90 1.371
Cl3PO Phosphoryl chloride 6 E 187 130 -57 1.437
SiCl4 Silane, tetrachloro- 1 A1 424 341 -83 1.245
O3 Ozone 2 A1 705 552 -153 1.277
OClO Chlorine dioxide 1 A1 946 660 -286 1.433
OClO Chlorine dioxide 2 A1 448 299 -148 1.495
OClO Chlorine dioxide 3 B2 1110 710 -400 1.563
GeCl2 Germanium dichloride 2 A1 160 126 -34 1.265
NO2 Nitrogen dioxide 3 B2 1618 1281 -337 1.263
S8 Octasulfur 1 A1 475 381 -94 1.248
S8 Octasulfur 2 A1 218 155 -63 1.407
S8 Octasulfur 3 B1 411 300 -111 1.369
S8 Octasulfur 4 B2 243 172 -71 1.415
S8 Octasulfur 5 E1 471 377 -94 1.248
S8 Octasulfur 6 E1 191 139 -52 1.379
S8 Octasulfur 7 E2 475 381 -94 1.246
S8 Octasulfur 8 E2 152 108 -44 1.402
S8 Octasulfur 10 E3 437 339 -98 1.288
S8 Octasulfur 11 E3 248 177 -71 1.403
N2O4 Dinitrogen tetroxide 9 B2u 265 181 -84 1.468
SCl2 Sulfur dichloride 1 A1 525 416 -109 1.261
SCl2 Sulfur dichloride 2 A1 208 140 -68 1.485
SCl2 Sulfur dichloride 3 B2 535 411 -124 1.302
SF5 Sulfur pentafluoride 3 A1 554 336 -218 1.650
SF5 Sulfur pentafluoride 8 E 525 337 -188 1.558
SF5 Sulfur pentafluoride 9 E 387 211 -176 1.836
Li2O dilithium oxide 3 Πu 112 71 -40 1.565
C3 carbon trimer 3 Πu 63 157 94 0.404
PO2 Phosphorus dioxide 3 B2 1328 940 -387 1.412
P4 Phosphorus tetramer 2 E 361 286 -75 1.261
P4 Phosphorus tetramer 3 T2 467 364 -103 1.283
PS phosphorus sulfide 1 Σ 739 582 -158 1.271
S3- Sulfur trimer anion 3 B2 594 432 -162 1.374
S3 Sulfur trimer 1 A1 581 439 -142 1.323
S3 Sulfur trimer 2 A1 281 189 -92 1.490
S3 Sulfur trimer 3 B2 680 478 -202 1.423
P2H4 H2PPH2 7 A 169 117 -52 1.446
H2S2 Disulfane 3 A 515 408 -106 1.260
H2S2 Disulfane 4 A 417 311 -106 1.342
F3PO Phosphoryl fluoride 5 E 482 364 -118 1.325
F3PO Phosphoryl fluoride 6 E 336 266 -70 1.263
ND3 Ammonia-d3 2 A1 748 563 -185 1.329
SiCl2 Dichlorosilylene 1 A1 522 417 -104 1.250
SiCl2 Dichlorosilylene 2 A1 201 149 -51 1.343
NH2- amino anion 1 A1 3122 2536 -586 1.231
NH2- amino anion 3 B2 3190 2564 -627 1.244
BH3NH3 borane ammonia 4 A1 1178 3250 2073 0.362
BH3NH3 borane ammonia 5 A1 603 2399 1796 0.251
BH3NH3 borane ammonia 8 E 2406 3354 949 0.717
BH3NH3 borane ammonia 9 E 1611 2465 854 0.653
BH3NH3 borane ammonia 10 E 1186 1673 487 0.709
SiH- silicon monohydride anion 1 Σ 2175 1650 -525 1.319
SF5Cl sulfur chloropentafluoride 3 A1 602 436 -166 1.380
SF5Cl sulfur chloropentafluoride 4 A1 402 274 -128 1.469
SF5Cl sulfur chloropentafluoride 5 B1 625 331 -294 1.888
SF5Cl sulfur chloropentafluoride 7 B2 505 206 -299 2.450
SF5Cl sulfur chloropentafluoride 9 E 579 389 -190 1.488
SF5Cl sulfur chloropentafluoride 10 E 441 278 -163 1.585
SF5Cl sulfur chloropentafluoride 11 E 397 151 -246 2.636
SF2 sulfur difluoride 2 A1 355 278 -77 1.275
HOClO Chlorous acid 3 A 978 725 -253 1.349
SiCl Clorosilylidyne 1 Σ 536 422 -114 1.270
H3O+ hydronium cation 2 A1 954 462 -493 2.067
C2H4O4 Formic acid dimer 2 Ag 2949 2141 -808 1.378
C2H4O4 Formic acid dimer 13 Au 1050 94 -956 11.173
C2H4O4 Formic acid dimer 18 Bu 2939 2398 -540 1.225
C2H4O4 Formic acid dimer 24 Bu 268 408 140 0.657
HS2 Thiosulfeno radical 3 A' 596 439 -157 1.358
ClONO2 Chlorine nitrate 7 A' 273 214 -60 1.280
SCl sulfur monochloride 1 Σ 577 444 -133 1.299
FO2 Dioxygen monofluoride 1 A' 1487 1086 -401 1.369
PCl phosphorus chloride 1 Σ 551 419 -132 1.315
ClOO chloroperoxy radical 2 A' 414 323 -90 1.279
ClOO chloroperoxy radical 3 A' 201 124 -77 1.625
BBr Boron monobromide 1 Σ 684 543 -141 1.261
BCl boron monochloride 1 Σ 840 661 -179 1.271
SSO Disulfur monoxide 2 A' 679 461 -218 1.471
SSO Disulfur monoxide 3 A' 380 268 -112 1.418
S2 Sulfur diatomic 1 Σg 726 538 -188 1.350
H2OH2O water dimer 6 A' 311 536 225 0.580
H2OH2O water dimer 7 A' 143 286 143 0.499
H2OH2O water dimer 8 A' 103 203 100 0.507
H2OH2O water dimer 10 A" 523 858 335 0.610
H2OH2O water dimer 11 A" 108 224 116 0.481
H2POH Phosphinous acid 9 A" 375 205 -171 1.835
Mg2 Magnesium diatomic 1 Σg 51 38 -13 1.329
ClOF3 Chlorine trifluoride oxide 1 A' 1222 822 -400 1.487
ClOF3 Chlorine trifluoride oxide 2 A' 694 540 -154 1.285
ClOF3 Chlorine trifluoride oxide 4 A' 482 309 -173 1.558
ClOF3 Chlorine trifluoride oxide 5 A' 319 186 -133 1.716
ClOF3 Chlorine trifluoride oxide 6 A' 224 131 -93 1.713
ClOF3 Chlorine trifluoride oxide 8 A" 499 307 -192 1.623
ClOF3 Chlorine trifluoride oxide 9 A" 412 242 -170 1.700
ClS2 Sulfur chloride 1 A' 662 475 -187 1.395
ClS2 Sulfur chloride 2 A' 450 354 -96 1.271
ClS2 Sulfur chloride 3 A' 196 150 -46 1.310
ZnCH3 Zinc monomethyl 6 E 315 636 321 0.495
ClONO chlorine nitrite 5 A' 270 199 -71 1.354
CH3BO Borane, methyloxo- 7 E 897 1471 575 0.610
HSO3 HOSO2 3 A 1296 832 -464 1.558
HSO3 HOSO2 4 A 1097 698 -399 1.571
HSO3 HOSO2 6 A 538 368 -170 1.462
ONONO Nitrosyl nitrite 6 B1 140 112 -28 1.254
ONONO Nitrosyl nitrite 9 B2 380 587 207 0.647