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/LANL2DZ
Calculated values were scaled by 0.9612.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 176 63 0.642
CH3CONH2 Acetamide 20 A 259 416 157 0.622
CH3COOH Acetic acid 18 A" 93 71 -22 1.308
CH3OH Methyl alcohol 12 A" 200 318 118 0.628
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 722 -284 1.392
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 288 -94 1.326
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 232 -76 1.330
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 247 -86 1.349
C2H6O2S Dimethyl sulfone 6 A1 1013 752 -261 1.348
C2H6O2S Dimethyl sulfone 7 A1 703 535 -168 1.315
C2H6O2S Dimethyl sulfone 8 A1 496 315 -181 1.574
C2H6O2S Dimethyl sulfone 9 A1 294 206 -88 1.424
C2H6O2S Dimethyl sulfone 13 A2 326 219 -107 1.487
C2H6O2S Dimethyl sulfone 19 B1 396 258 -138 1.535
C2H6O2S Dimethyl sulfone 20 B1 262 167 -95 1.569
C2H6O2S Dimethyl sulfone 26 B2 771 617 -154 1.250
C2H6O2S Dimethyl sulfone 27 B2 465 306 -159 1.520
C2H4+ Ethylene cation 4 Au 84 -444 -528 -0.189
CH3NH2 methyl amine 9 A' 780 551 -229 1.417
CH3CH2NH2 Ethylamine 13 A' 773 599 -174 1.291
CHONH2 formamide 12 A" 289 513 224 0.563
HNCO Isocyanic acid 4 A' 777 563 -213 1.379
HNCO Isocyanic acid 5 A' 577 293 -285 1.972
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 214 -62 1.289
CH3NO2 Methane, nitro- 11 A" 1583 3079 1496 0.514
CBr2F2 Methane, dibromodifluoro- 3 A1 140 289 149 0.484
C2F6 hexafluoroethane 4 A1u 68 50 -18 1.351
C3F8 perfluoropropane 13 A2 276 201 -75 1.372
CH3COOCH3 methyl acetate 26 A" 136 98 -38 1.381
CH3COOCH3 methyl acetate 27 A" 110 32 -78 3.472
CF2CCl2 difluorodichloroethylene 7 B1 1327 535 -792 2.480
CF2CCl2 difluorodichloroethylene 8 B1 989 302 -687 3.276
CF2CCl2 difluorodichloroethylene 11 B2 564 415 -149 1.359
CF2CCl2 difluorodichloroethylene 12 B2 323 167 -156 1.929
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 94 -24 1.250
C3H6O 2-Propen-1-ol 24 A 188 103 -86 1.833
CH3OCHO methyl formate 18 A" 130 85 -45 1.524
C5H12 Pentane 23 A2 131 99 -32 1.324
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 144 -49 1.338
CH3CH2CHO Propanal 24 A" 135 107 -28 1.264
C4H9N Pyrrolidine 36 A" 65 28 -37 2.288
C4H8O2 1,4-Dioxane 19 Au 288 219 -69 1.317
C5H8 Cyclopentene 18 A' 254 113 -141 2.254
C4H8 cyclobutane 6 A1 199 143 -56 1.391
C2H4O3 trioxolane124 21 B 193 138 -55 1.394
N2H4 Hydrazine 6 A 780 607 -173 1.285
N2H4 Hydrazine 12 B 966 552 -414 1.749
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 513 162 0.684
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 313 -896 3.859
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 366 -167 1.455
C6F6 hexafluorobenzene 8 B2g 243 169 -74 1.442
C6F6 hexafluorobenzene 20 E2u 175 123 -52 1.419
SiC silicon monocarbide 1 Σ 965 739 -226 1.305
C4H6O2 2,3-Butanedione 21 Bg 240 88 -152 2.726
C2H3NO3 Oxamic acid 3 A' 2600 3458 858 0.752
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.282
C2H3NO3 Oxamic acid 16 A" 984 778 -206 1.264
C2H3NO3 Oxamic acid 17 A" 815 645 -170 1.263
C2H3NO3 Oxamic acid 21 A" 162 70 -92 2.299
C3H6O Oxetane 23 B2 1228 954 -274 1.287
C3O2 Carbon suboxide 7 Πu 61 130 69 0.469
HCNO fulminic acid 5 Π 224 333 109 0.672
C5H8 1,4-Pentadiene 16 A 137 286 149 0.480
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 180 -47 1.259
CH3SSCH3 Disulfide, dimethyl 10 A 509 391 -118 1.303
CH3SSCH3 Disulfide, dimethyl 11 A 240 190 -50 1.261
CH3SSCH3 Disulfide, dimethyl 13 A 117 71 -46 1.644
CH3SSCH3 Disulfide, dimethyl 23 B 274 216 -58 1.268
C4H6O Cyclobutanone 12 A2 1163 929 -234 1.252
C4H6O Cyclobutanone 13 A2 909 651 -258 1.396
C4H6O Cyclobutanone 20 B1 63 27 -36 2.370
CaO Calcium monoxide 1 Σ 732 550 -182 1.331
GeO2 Germanium dioxide 3 Πu 196 153 -43 1.280
LiOH lithium hydroxide 3 Π 257 459 202 0.559
SiF2+ Silicon difluoride cation 2 A1 350 237 -113 1.476
SiF2 Silicon difluoride 2 A1 278 212 -67 1.314
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.681
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 352 -104 1.294
CCl2 dichloromethylene 2 A1 335 267 -68 1.256
CCl2 dichloromethylene 3 B2 758 596 -162 1.271
CH3OO methylperoxy radical 12 A" 170 109 -61 1.566
C4H9N Cyclobutylamine 21 A' 174 122 -52 1.428
SF6 Sulfur Hexafluoride 1 A1g 774 543 -231 1.425
SF6 Sulfur Hexafluoride 3 T1u 948 756 -191 1.253
SF6 Sulfur Hexafluoride 4 T1u 616 373 -243 1.651
SF6 Sulfur Hexafluoride 5 T2g 525 323 -202 1.627
SF6 Sulfur Hexafluoride 6 T2u 347 213 -134 1.632
ClCO carbonyl monochloride 3 A' 335 206 -128 1.622
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 866 -270 1.312
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 154 -110 1.711
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 106 -252 3.364
SO2F2 Sulfuryl fluoride 1 A1 1269 857 -412 1.480
SO2F2 Sulfuryl fluoride 2 A1 848 601 -247 1.411
SO2F2 Sulfuryl fluoride 3 A1 544 326 -218 1.671
SO2F2 Sulfuryl fluoride 4 A1 385 223 -162 1.730
SO2F2 Sulfuryl fluoride 5 A2 388 219 -169 1.768
SO2F2 Sulfuryl fluoride 6 B1 885 637 -248 1.390
SO2F2 Sulfuryl fluoride 7 B1 539 299 -240 1.805
SO2F2 Sulfuryl fluoride 8 B2 1502 964 -538 1.558
SO2F2 Sulfuryl fluoride 9 B2 553 320 -233 1.726
OH- hydroxide anion 1 Σ 3738 3206 -532 1.166
CCl carbon monochloride 1 Σ 877 680 -197 1.290
CCl+ carbon monochloride cation 1 Σ 1175 929 -246 1.265
CH2CHO Vinyloxy radical 11 A" 557 812 255 0.686
SeO2 Selenium dioxide 2 A1 373 290 -83 1.286
SO2 Sulfur dioxide 1 A1 1151 858 -293 1.342
SO2 Sulfur dioxide 2 A1 518 372 -146 1.393
SO2 Sulfur dioxide 3 B2 1362 932 -429 1.461
SO3 Sulfur trioxide 1 A1' 1065 734 -331 1.452
SO3 Sulfur trioxide 2 A2" 498 267 -231 1.868
SO3 Sulfur trioxide 3 E' 1391 928 -463 1.499
SO3 Sulfur trioxide 4 E' 530 328 -202 1.615
SeS- selenium monosulfide anion 1 Σ 469 363 -106 1.291
I2+ Iodine diatomic cation 1 Σg 240 187 -53 1.284
HClO4 perchloric acid 2 A' 1307 969 -338 1.348
HClO4 perchloric acid 3 A' 1180 642 -538 1.838
HClO4 perchloric acid 4 A' 1038 565 -473 1.839
HClO4 perchloric acid 5 A' 711 430 -281 1.652
HClO4 perchloric acid 6 A' 569 264 -305 2.152
HClO4 perchloric acid 7 A' 548 252 -296 2.175
HClO4 perchloric acid 8 A' 405 185 -220 2.186
HClO4 perchloric acid 9 A" 1242 640 -602 1.941
HClO4 perchloric acid 10 A" 576 264 -312 2.181
HClO4 perchloric acid 11 A" 408 191 -217 2.135
HClO4 perchloric acid 12 A" 191 78 -113 2.462
ClFO3 Perchloryl fluoride 1 A1 1061 585 -476 1.813
ClFO3 Perchloryl fluoride 2 A1 715 456 -259 1.569
ClFO3 Perchloryl fluoride 3 A1 549 252 -297 2.178
ClFO3 Perchloryl fluoride 4 E 1315 658 -657 1.998
ClFO3 Perchloryl fluoride 5 E 589 270 -319 2.183
ClFO3 Perchloryl fluoride 6 E 405 179 -226 2.266
SiO2 silicon dioxide 3 Πu 273 213 -59 1.276
PF5 Phosphorus pentafluoride 1 A1' 816 614 -202 1.329
PF5 Phosphorus pentafluoride 4 A2" 575 415 -160 1.386
PF5 Phosphorus pentafluoride 6 E' 533 379 -154 1.406
PF5 Phosphorus pentafluoride 7 E' 174 125 -49 1.393
PF5 Phosphorus pentafluoride 8 E" 520 362 -158 1.438
NH3 Ammonia 2 A1 950 385 -565 2.469
H2SO4 Sulfuric acid 3 A 1136 826 -310 1.375
H2SO4 Sulfuric acid 4 A 831 579 -252 1.436
H2SO4 Sulfuric acid 5 A 548 341 -207 1.609
H2SO4 Sulfuric acid 6 A 422 290 -131 1.452
H2SO4 Sulfuric acid 7 A 379 242 -137 1.566
H2SO4 Sulfuric acid 8 A 224 173 -51 1.291
H2SO4 Sulfuric acid 10 B 1452 1130 -322 1.285
H2SO4 Sulfuric acid 11 B 1157 907 -250 1.275
H2SO4 Sulfuric acid 12 B 882 639 -242 1.379
H2SO4 Sulfuric acid 13 B 558 329 -229 1.697
H2SO4 Sulfuric acid 14 B 506 309 -197 1.639
H2SO4 Sulfuric acid 15 B 288 192 -96 1.502
SOCl2 thionyl chloride 1 A' 1251 940 -311 1.330
SOCl2 thionyl chloride 2 A' 492 362 -130 1.359
SOCl2 thionyl chloride 3 A' 344 236 -108 1.460
SOCl2 thionyl chloride 4 A' 194 111 -83 1.752
SOCl2 thionyl chloride 5 A" 455 362 -93 1.256
SOCl2 thionyl chloride 6 A" 284 200 -84 1.420
PCl3 Phosphorus trichloride 1 A1 504 403 -101 1.251
PCl3 Phosphorus trichloride 2 A1 252 182 -70 1.383
PCl3 Phosphorus trichloride 4 E 198 134 -64 1.482
H2O2 Hydrogen peroxide 4 A 371 176 -195 2.102
F2SO Thionyl Fluoride 1 A' 1335 981 -354 1.360
F2SO Thionyl Fluoride 2 A' 808 621 -187 1.301
F2SO Thionyl Fluoride 3 A' 530 341 -190 1.557
F2SO Thionyl Fluoride 4 A' 378 218 -160 1.733
F2SO Thionyl Fluoride 5 A" 747 587 -160 1.272
F2SO Thionyl Fluoride 6 A" 393 260 -132 1.507
FOOF Perfluoroperoxide 1 A 1210 932 -278 1.299
PF3 Phosphorus trifluoride 2 A1 487 347 -140 1.403
PF3 Phosphorus trifluoride 4 E 344 253 -91 1.359
SF4 Sulfur tetrafluoride 1 A1 892 675 -216 1.320
SF4 Sulfur tetrafluoride 3 A1 532 338 -194 1.573
SF4 Sulfur tetrafluoride 4 A1 228 103 -125 2.217
SF4 Sulfur tetrafluoride 5 A2 412 324 -88 1.272
SF4 Sulfur tetrafluoride 6 B1 865 673 -191 1.284
SF4 Sulfur tetrafluoride 7 B1 353 240 -113 1.473
SF4 Sulfur tetrafluoride 9 B2 475 358 -117 1.327
SiF4 Silicon tetrafluoride 2 E 268 204 -64 1.313
SeF6 Selenium hexafluoride 1 A1g 707 552 -155 1.280
SeF6 Selenium hexafluoride 4 T1u 437 313 -124 1.394
SeF6 Selenium hexafluoride 5 T2g 405 293 -112 1.381
SeF6 Selenium hexafluoride 6 T2u 264 191 -73 1.384
AsF5 Arsenic pentafluoride 6 E' 372 295 -77 1.260
AsF5 Arsenic pentafluoride 8 E" 386 308 -78 1.253
BrF3 Bromine trifluoride 3 A1 242 164 -78 1.477
BrF3 Bromine trifluoride 6 B2 350 258 -92 1.359
HSO3F Fluorosulfonic acid 2 A 1486 1115 -371 1.333
HSO3F Fluorosulfonic acid 3 A 1243 938 -305 1.326
HSO3F Fluorosulfonic acid 4 A 1150 841 -309 1.367
HSO3F Fluorosulfonic acid 5 A 896 633 -263 1.416
HSO3F Fluorosulfonic acid 6 A 823 585 -238 1.406
HSO3F Fluorosulfonic acid 7 A 562 334 -228 1.680
HSO3F Fluorosulfonic acid 8 A 551 317 -234 1.739
HSO3F Fluorosulfonic acid 9 A 518 310 -208 1.673
HSO3F Fluorosulfonic acid 10 A 409 263 -146 1.556
HSO3F Fluorosulfonic acid 11 A 390 237 -153 1.647
HSO3F Fluorosulfonic acid 12 A 266 151 -115 1.760
BrF5 bromine pentafluoride 1 A1 683 527 -156 1.295
BrF5 bromine pentafluoride 3 A1 369 252 -117 1.465
BrF5 bromine pentafluoride 4 B1 312 223 -89 1.400
BrF5 bromine pentafluoride 6 B2 281 155 -126 1.814
BrF5 bromine pentafluoride 8 E 415 282 -133 1.474
BrF5 bromine pentafluoride 9 E 237 165 -72 1.436
ClF3 Chlorine trifluoride 1 A1 752 563 -189 1.335
ClF3 Chlorine trifluoride 2 A1 529 418 -111 1.266
ClF3 Chlorine trifluoride 3 A1 328 184 -144 1.782
ClF3 Chlorine trifluoride 4 B1 328 226 -102 1.451
ClF3 Chlorine trifluoride 6 B2 442 273 -169 1.616
SO2Cl2 Sulfuryl chloride 1 A1 1205 827 -378 1.457
SO2Cl2 Sulfuryl chloride 2 A1 577 386 -191 1.494
SO2Cl2 Sulfuryl chloride 3 A1 408 247 -161 1.652
SO2Cl2 Sulfuryl chloride 4 A1 218 115 -103 1.889
SO2Cl2 Sulfuryl chloride 5 A2 282 160 -122 1.767
SO2Cl2 Sulfuryl chloride 6 B1 586 401 -185 1.461
SO2Cl2 Sulfuryl chloride 7 B1 388 226 -162 1.718
SO2Cl2 Sulfuryl chloride 8 B2 1434 932 -502 1.539
SO2Cl2 Sulfuryl chloride 9 B2 362 212 -150 1.708
ZnCl Zinc monochloride 1 Σ 391 298 -92 1.310
S2Cl2 Disulfur dichloride 1 A 546 395 -151 1.383
S2Cl2 Disulfur dichloride 2 A 466 369 -97 1.263
S2Cl2 Disulfur dichloride 3 A 202 143 -59 1.413
S2Cl2 Disulfur dichloride 4 A 95 65 -30 1.461
S2Cl2 Disulfur dichloride 6 B 244 168 -76 1.449
Cl3PO Phosphoryl chloride 1 A1 1322 1018 -304 1.299
Cl3PO Phosphoryl chloride 2 A1 481 340 -141 1.416
Cl3PO Phosphoryl chloride 3 A1 266 180 -86 1.475
Cl3PO Phosphoryl chloride 4 E 590 440 -150 1.340
Cl3PO Phosphoryl chloride 5 E 333 230 -103 1.445
Cl3PO Phosphoryl chloride 6 E 187 129 -58 1.445
SiCl4 Silane, tetrachloro- 1 A1 424 338 -86 1.254
PCl5 Phosphorus pentachloride 1 A1' 395 281 -114 1.406
PCl5 Phosphorus pentachloride 2 A1' 370 238 -132 1.556
PCl5 Phosphorus pentachloride 4 A2" 299 213 -86 1.402
PCl5 Phosphorus pentachloride 5 E' 592 431 -161 1.374
PCl5 Phosphorus pentachloride 6 E' 273 189 -84 1.442
PCl5 Phosphorus pentachloride 7 E' 100 60 -40 1.667
PCl5 Phosphorus pentachloride 8 E" 261 182 -79 1.435
OClO Chlorine dioxide 1 A1 946 627 -319 1.509
OClO Chlorine dioxide 2 A1 448 264 -183 1.694
OClO Chlorine dioxide 3 B2 1110 630 -480 1.761
GeCl2 Germanium dichloride 2 A1 160 126 -34 1.271
S8 Octasulfur 1 A1 475 366 -109 1.297
S8 Octasulfur 2 A1 218 156 -62 1.394
S8 Octasulfur 3 B1 411 275 -136 1.497
S8 Octasulfur 4 B2 243 173 -70 1.401
S8 Octasulfur 5 E1 471 363 -108 1.299
S8 Octasulfur 6 E1 191 140 -51 1.368
S8 Octasulfur 7 E2 475 365 -110 1.301
S8 Octasulfur 8 E2 152 108 -44 1.402
S8 Octasulfur 10 E3 437 318 -119 1.375
S8 Octasulfur 11 E3 248 178 -70 1.394
N2O4 Dinitrogen tetroxide 9 B2u 265 210 -55 1.260
N2O3 Dinitrogen trioxide 9 A" 63 123 60 0.511
SCl2 Sulfur dichloride 1 A1 525 410 -115 1.279
SCl2 Sulfur dichloride 2 A1 208 142 -66 1.460
SCl2 Sulfur dichloride 3 B2 535 408 -127 1.312
SF5 Sulfur pentafluoride 1 A1 892 692 -199 1.288
SF5 Sulfur pentafluoride 2 A1 633 475 -158 1.332
SF5 Sulfur pentafluoride 3 A1 554 270 -284 2.053
SF5 Sulfur pentafluoride 7 E 818 588 -230 1.391
SF5 Sulfur pentafluoride 8 E 525 287 -238 1.827
SF5 Sulfur pentafluoride 9 E 387 192 -195 2.013
C3 carbon trimer 3 Πu 63 264 201 0.240
MgOH magnesium hydroxide 3 Π 188 390 202 0.482
PO2 Phosphorus dioxide 1 A1 1076 827 -249 1.302
PO2 Phosphorus dioxide 2 A1 397 315 -82 1.261
PO2 Phosphorus dioxide 3 B2 1328 843 -484 1.575
CaOH Calcium monohydroxide 2 Σ 353 579 226 0.609
P4 Phosphorus tetramer 1 A1 601 463 -138 1.298
P4 Phosphorus tetramer 2 E 361 265 -96 1.363
P4 Phosphorus tetramer 3 T2 467 341 -126 1.368
PS phosphorus sulfide 1 Σ 739 585 -154 1.264
S3- Sulfur trimer anion 3 B2 594 426 -169 1.396
S3 Sulfur trimer 1 A1 581 441 -140 1.319
S3 Sulfur trimer 2 A1 281 189 -92 1.488
S3 Sulfur trimer 3 B2 680 484 -196 1.404
P2H4 H2PPH2 6 A 437 344 -93 1.269
Fe(CO)5 Iron pentacarbonyl 6 A2" 2034 594 -1440 3.426
Fe(CO)5 Iron pentacarbonyl 7 A2" 619 464 -154 1.332
Fe(CO)5 Iron pentacarbonyl 15 E' 74 49 -25 1.506
H2S2 Disulfane 3 A 515 396 -119 1.299
H2S2 Disulfane 4 A 417 313 -104 1.333
F3PO Phosphoryl fluoride 1 A1 1417 1070 -347 1.324
F3PO Phosphoryl fluoride 2 A1 873 654 -219 1.335
F3PO Phosphoryl fluoride 3 A1 472 341 -131 1.383
F3PO Phosphoryl fluoride 4 E 991 772 -219 1.284
F3PO Phosphoryl fluoride 5 E 482 319 -163 1.511
F3PO Phosphoryl fluoride 6 E 336 228 -108 1.476
ND3 Ammonia-d3 2 A1 748 295 -453 2.537
SiCl2 Dichlorosilylene 2 A1 201 157 -44 1.279
KrF2 Krypton difluoride 3 Πu 235 176 -59 1.332
SiH- silicon monohydride anion 1 Σ 2175 1692 -483 1.286
SF5Cl sulfur chloropentafluoride 1 A1 855 682 -173 1.254
SF5Cl sulfur chloropentafluoride 2 A1 707 513 -194 1.379
SF5Cl sulfur chloropentafluoride 3 A1 602 403 -199 1.493
SF5Cl sulfur chloropentafluoride 4 A1 402 265 -137 1.519
SF5Cl sulfur chloropentafluoride 5 B1 625 306 -319 2.044
SF5Cl sulfur chloropentafluoride 7 B2 505 204 -301 2.474
SF5Cl sulfur chloropentafluoride 8 E 909 719 -190 1.264
SF5Cl sulfur chloropentafluoride 9 E 579 353 -226 1.639
SF5Cl sulfur chloropentafluoride 10 E 441 263 -178 1.676
SF5Cl sulfur chloropentafluoride 11 E 397 159 -238 2.492
SF2 sulfur difluoride 2 A1 355 248 -107 1.434
SO Sulfur monoxide 1 Σ 1151 919 -232 1.253
SO+ sulfur monoxide cation 1 Σ 1360 1067 -293 1.275
HOClO Chlorous acid 3 A 978 669 -310 1.463
HOClO Chlorous acid 4 A 592 470 -121 1.258
SiCl Clorosilylidyne 1 Σ 536 429 -107 1.249
H3O+ hydronium cation 2 A1 954 623 -331 1.531
ZnH Zinc monohydride 1 Σ 1608 1279 -329 1.257
ZnH2 Zinc hydride 3 Πu 633 490 -142 1.290
C2H4O4 Formic acid dimer 13 Au 1050 102 -948 10.316
HS2 Thiosulfeno radical 3 A' 596 436 -161 1.369
ClONO2 Chlorine nitrate 7 A' 273 204 -69 1.337
SiF3 Silicon trifluoride radical 4 E 290 228 -62 1.274
ClO Monochlorine monoxide 1 Σ 854 681 -172 1.253
SCl sulfur monochloride 1 Σ 577 442 -135 1.305
PF+ phosphorus monofluoride cation 1 Σ 1053 820 -233 1.284
PCl phosphorus chloride 1 Σ 551 425 -127 1.298
AsCl Arsenic monochloride 1 Σ 443 349 -94 1.268
PN+ phosphorus nitride cation 1 Σ 1200 932 -268 1.287
BCl boron monochloride 1 Σ 840 648 -192 1.297
SSO Disulfur monoxide 1 A' 1166 862 -305 1.354
SSO Disulfur monoxide 2 A' 679 479 -200 1.418
SSO Disulfur monoxide 3 A' 380 269 -111 1.415
OBrO OBrO 1 A1 799 610 -189 1.310
OBrO OBrO 2 A1 312 225 -87 1.388
OBrO OBrO 3 B2 849 601 -247 1.411
S2 Sulfur diatomic 1 Σg 726 547 -178 1.326
H2POH Phosphinous acid 9 A" 375 231 -145 1.628
ClOF3 Chlorine trifluoride oxide 1 A' 1222 735 -487 1.662
ClOF3 Chlorine trifluoride oxide 2 A' 694 485 -209 1.432
ClOF3 Chlorine trifluoride oxide 3 A' 489 383 -106 1.277
ClOF3 Chlorine trifluoride oxide 4 A' 482 265 -217 1.820
ClOF3 Chlorine trifluoride oxide 5 A' 319 177 -142 1.805
ClOF3 Chlorine trifluoride oxide 6 A' 224 117 -107 1.916
ClOF3 Chlorine trifluoride oxide 8 A" 499 291 -208 1.717
ClOF3 Chlorine trifluoride oxide 9 A" 412 228 -184 1.804
Al2 Aluminum diatomic 1 Σg 286 226 -60 1.264
ZnCH3 Zinc monomethyl 6 E 315 578 263 0.545
ClONO chlorine nitrite 5 A' 270 168 -102 1.607
CH3BO Borane, methyloxo- 7 E 897 1433 536 0.626
HSO3 HOSO2 3 A 1296 751 -545 1.726
HSO3 HOSO2 4 A 1097 575 -522 1.908
HSO3 HOSO2 5 A 759 547 -212 1.388
HSO3 HOSO2 6 A 538 318 -220 1.691