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/SDD
Calculated values were scaled by 0.9613.

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 0.623
CH3COOH Acetic acid 18 A" 93 71 -22 1.319
CH3OH Methyl alcohol 12 A" 200 318 118 0.628
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 713 -293 1.411
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 288 -94 1.327
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 230 -78 1.339
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 246 -87 1.352
C2H6O2S Dimethyl sulfone 6 A1 1013 744 -269 1.362
C2H6O2S Dimethyl sulfone 7 A1 703 523 -180 1.345
C2H6O2S Dimethyl sulfone 8 A1 496 319 -177 1.553
C2H6O2S Dimethyl sulfone 9 A1 294 203 -91 1.445
C2H6O2S Dimethyl sulfone 13 A2 326 218 -108 1.498
C2H6O2S Dimethyl sulfone 19 B1 396 260 -136 1.524
C2H6O2S Dimethyl sulfone 20 B1 262 169 -93 1.554
C2H6O2S Dimethyl sulfone 26 B2 771 597 -174 1.291
C2H6O2S Dimethyl sulfone 27 B2 465 308 -157 1.510
C2H4+ Ethylene cation 4 Au 84 -442 -526 -0.190
CH3NH2 methyl amine 9 A' 780 554 -226 1.409
CH3CH2NH2 Ethylamine 13 A' 773 602 -171 1.285
CHONH2 formamide 12 A" 289 512 223 0.564
HNCO Isocyanic acid 4 A' 777 562 -214 1.381
HNCO Isocyanic acid 5 A' 577 317 -260 1.822
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 214 -62 1.293
CH3NO2 Methane, nitro- 11 A" 1583 3080 1497 0.514
CBr2F2 Methane, dibromodifluoro- 3 A1 140 296 156 0.473
C2F6 hexafluoroethane 4 A1u 68 50 -18 1.349
C3F8 perfluoropropane 13 A2 276 201 -75 1.371
CH3COOCH3 methyl acetate 26 A" 136 98 -38 1.387
CH3COOCH3 methyl acetate 27 A" 110 31 -79 3.540
CF2CCl2 difluorodichloroethylene 7 B1 1327 530 -797 2.504
CF2CCl2 difluorodichloroethylene 8 B1 989 299 -690 3.306
CF2CCl2 difluorodichloroethylene 11 B2 564 414 -150 1.363
CF2CCl2 difluorodichloroethylene 12 B2 323 167 -156 1.936
C3H6O 2-Propen-1-ol 24 A 188 103 -85 1.832
CH3OCHO methyl formate 18 A" 130 85 -45 1.536
C5H12 Pentane 23 A2 131 99 -32 1.328
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 144 -49 1.337
CH3CH2CHO Propanal 24 A" 135 107 -28 1.260
C4H9N Pyrrolidine 36 A" 65 28 -37 2.297
C4H8O2 1,4-Dioxane 19 Au 288 219 -69 1.317
C2Cl4 Tetrachloroethylene 4 Au 110 88 -22 1.256
C5H8 Cyclopentene 18 A' 254 112 -142 2.265
C4H8 cyclobutane 6 A1 199 143 -56 1.388
C2H4O3 trioxolane124 21 B 193 139 -54 1.392
N2H4 Hydrazine 6 A 780 604 -176 1.291
N2H4 Hydrazine 12 B 966 562 -404 1.718
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 509 158 0.690
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 312 -897 3.881
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 365 -168 1.461
C6F6 hexafluorobenzene 8 B2g 243 168 -75 1.444
C6F6 hexafluorobenzene 20 E2u 175 123 -52 1.419
C4H6O2 2,3-Butanedione 21 Bg 240 89 -151 2.691
C2H3NO3 Oxamic acid 3 A' 2600 3458 858 0.752
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.283
C2H3NO3 Oxamic acid 16 A" 984 778 -206 1.266
C2H3NO3 Oxamic acid 17 A" 815 644 -171 1.265
C2H3NO3 Oxamic acid 21 A" 162 70 -92 2.302
C3H6O Oxetane 23 B2 1228 953 -275 1.288
C3O2 Carbon suboxide 7 Πu 61 131 70 0.467
HCNO fulminic acid 5 Π 224 332 108 0.675
C5H8 1,4-Pentadiene 16 A 137 285 148 0.480
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 179 -48 1.269
CH3SSCH3 Disulfide, dimethyl 10 A 509 401 -108 1.270
CH3SSCH3 Disulfide, dimethyl 13 A 117 72 -45 1.624
CH3SSCH3 Disulfide, dimethyl 23 B 274 218 -56 1.256
C4H6O Cyclobutanone 12 A2 1163 929 -234 1.252
C4H6O Cyclobutanone 13 A2 909 651 -258 1.397
C4H6O Cyclobutanone 20 B1 63 27 -36 2.304
GeO2 Germanium dioxide 3 Πu 196 155 -40 1.258
LiOH lithium hydroxide 3 Π 257 452 195 0.568
SiF2+ Silicon difluoride cation 2 A1 350 227 -123 1.540
SiF2 Silicon difluoride 2 A1 278 206 -72 1.351
GeH3CH3 methyl germane 6 A2 157 123 -34 1.277
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 211 67 0.681
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 352 -104 1.294
CCl2 dichloromethylene 2 A1 335 265 -70 1.264
CCl2 dichloromethylene 3 B2 758 595 -163 1.274
CH3OO methylperoxy radical 12 A" 170 109 -61 1.559
C4H9N Cyclobutylamine 21 A' 174 122 -52 1.428
SF6 Sulfur Hexafluoride 1 A1g 774 535 -238 1.445
SF6 Sulfur Hexafluoride 2 Eg 642 503 -138 1.275
SF6 Sulfur Hexafluoride 3 T1u 948 736 -211 1.287
SF6 Sulfur Hexafluoride 4 T1u 616 378 -238 1.629
SF6 Sulfur Hexafluoride 5 T2g 525 322 -203 1.633
SF6 Sulfur Hexafluoride 6 T2u 347 212 -135 1.634
ClCO carbonyl monochloride 3 A' 335 215 -119 1.553
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 866 -270 1.312
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 155 -109 1.708
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 107 -251 3.361
SO2F2 Sulfuryl fluoride 1 A1 1269 875 -394 1.451
SO2F2 Sulfuryl fluoride 2 A1 848 590 -258 1.437
SO2F2 Sulfuryl fluoride 3 A1 544 340 -204 1.602
SO2F2 Sulfuryl fluoride 4 A1 385 222 -163 1.734
SO2F2 Sulfuryl fluoride 5 A2 388 225 -163 1.723
SO2F2 Sulfuryl fluoride 6 B1 885 623 -262 1.420
SO2F2 Sulfuryl fluoride 7 B1 539 310 -229 1.738
SO2F2 Sulfuryl fluoride 8 B2 1502 995 -507 1.509
SO2F2 Sulfuryl fluoride 9 B2 553 329 -224 1.679
OH- hydroxide anion 1 Σ 3738 3207 -531 1.166
CCl carbon monochloride 1 Σ 877 675 -201 1.298
CCl+ carbon monochloride cation 1 Σ 1175 922 -253 1.274
CH2CHO Vinyloxy radical 11 A" 557 811 254 0.687
SeO2 Selenium dioxide 2 A1 373 287 -86 1.300
SO2 Sulfur dioxide 1 A1 1151 868 -284 1.327
SO2 Sulfur dioxide 2 A1 518 386 -131 1.340
SO2 Sulfur dioxide 3 B2 1362 954 -407 1.427
SO3 Sulfur trioxide 1 A1' 1065 740 -325 1.440
SO3 Sulfur trioxide 2 A2" 498 279 -219 1.783
SO3 Sulfur trioxide 3 E' 1391 944 -447 1.474
SO3 Sulfur trioxide 4 E' 530 343 -187 1.544
SeS- selenium monosulfide anion 1 Σ 469 364 -105 1.289
HClO4 perchloric acid 2 A' 1307 964 -343 1.356
HClO4 perchloric acid 3 A' 1180 641 -539 1.840
HClO4 perchloric acid 4 A' 1038 565 -473 1.836
HClO4 perchloric acid 5 A' 711 433 -278 1.640
HClO4 perchloric acid 6 A' 569 271 -298 2.098
HClO4 perchloric acid 7 A' 548 258 -290 2.121
HClO4 perchloric acid 8 A' 405 186 -219 2.175
HClO4 perchloric acid 9 A" 1242 639 -603 1.943
HClO4 perchloric acid 10 A" 576 271 -305 2.126
HClO4 perchloric acid 11 A" 408 193 -215 2.110
HClO4 perchloric acid 12 A" 191 82 -109 2.333
ClFO3 Perchloryl fluoride 1 A1 1061 585 -476 1.813
ClFO3 Perchloryl fluoride 2 A1 715 458 -257 1.562
ClFO3 Perchloryl fluoride 3 A1 549 260 -289 2.108
ClFO3 Perchloryl fluoride 4 E 1315 659 -656 1.997
ClFO3 Perchloryl fluoride 5 E 589 278 -311 2.122
ClFO3 Perchloryl fluoride 6 E 405 180 -225 2.249
SiO2 silicon dioxide 3 Πu 273 196 -77 1.392
PF5 Phosphorus pentafluoride 1 A1' 816 623 -193 1.309
PF5 Phosphorus pentafluoride 4 A2" 575 422 -153 1.361
PF5 Phosphorus pentafluoride 6 E' 533 386 -147 1.381
PF5 Phosphorus pentafluoride 7 E' 174 129 -45 1.351
PF5 Phosphorus pentafluoride 8 E" 520 368 -152 1.413
NH3 Ammonia 2 A1 950 396 -554 2.397
H2SO4 Sulfuric acid 3 A 1136 835 -301 1.361
H2SO4 Sulfuric acid 4 A 831 559 -272 1.486
H2SO4 Sulfuric acid 5 A 548 347 -201 1.578
H2SO4 Sulfuric acid 6 A 422 304 -118 1.389
H2SO4 Sulfuric acid 7 A 379 240 -138 1.576
H2SO4 Sulfuric acid 8 A 224 177 -47 1.263
H2SO4 Sulfuric acid 10 B 1452 1128 -324 1.288
H2SO4 Sulfuric acid 11 B 1157 924 -233 1.252
H2SO4 Sulfuric acid 12 B 882 612 -270 1.441
H2SO4 Sulfuric acid 13 B 558 335 -223 1.664
H2SO4 Sulfuric acid 14 B 506 317 -189 1.599
H2SO4 Sulfuric acid 15 B 288 193 -94 1.488
SOCl2 thionyl chloride 1 A' 1251 953 -298 1.313
SOCl2 thionyl chloride 2 A' 492 364 -128 1.351
SOCl2 thionyl chloride 3 A' 344 237 -107 1.450
SOCl2 thionyl chloride 4 A' 194 108 -86 1.792
SOCl2 thionyl chloride 6 A" 284 203 -81 1.396
PCl3 Phosphorus trichloride 1 A1 504 397 -107 1.269
PCl3 Phosphorus trichloride 2 A1 252 179 -73 1.407
PCl3 Phosphorus trichloride 4 E 198 130 -68 1.519
H2O2 Hydrogen peroxide 4 A 371 176 -195 2.103
MgF2 Magnesium fluoride 3 Πu 165 127 -38 1.300
F2SO Thionyl Fluoride 1 A' 1335 1003 -332 1.331
F2SO Thionyl Fluoride 2 A' 808 609 -200 1.328
F2SO Thionyl Fluoride 3 A' 530 348 -183 1.525
F2SO Thionyl Fluoride 4 A' 378 217 -161 1.742
F2SO Thionyl Fluoride 5 A" 747 571 -176 1.308
F2SO Thionyl Fluoride 6 A" 393 266 -127 1.478
FOOF Perfluoroperoxide 1 A 1210 932 -278 1.299
PF3 Phosphorus trifluoride 2 A1 487 354 -133 1.376
PF3 Phosphorus trifluoride 4 E 344 257 -87 1.337
SF4 Sulfur tetrafluoride 1 A1 892 668 -223 1.334
SF4 Sulfur tetrafluoride 3 A1 532 339 -193 1.571
SF4 Sulfur tetrafluoride 4 A1 228 104 -124 2.202
SF4 Sulfur tetrafluoride 5 A2 412 321 -91 1.285
SF4 Sulfur tetrafluoride 6 B1 865 666 -199 1.299
SF4 Sulfur tetrafluoride 7 B1 353 237 -116 1.489
SF4 Sulfur tetrafluoride 9 B2 475 356 -119 1.336
SiF4 Silicon tetrafluoride 2 E 268 204 -64 1.317
SiF4 Silicon tetrafluoride 4 T2 389 308 -81 1.262
SeF6 Selenium hexafluoride 1 A1g 707 542 -165 1.304
SeF6 Selenium hexafluoride 4 T1u 437 309 -128 1.414
SeF6 Selenium hexafluoride 5 T2g 405 287 -118 1.413
SeF6 Selenium hexafluoride 6 T2u 264 189 -75 1.395
AsF3 Arsenic trifluoride 2 A1 337 269 -68 1.251
AsF5 Arsenic pentafluoride 1 A1' 734 586 -148 1.253
AsF5 Arsenic pentafluoride 6 E' 372 298 -74 1.250
AsF5 Arsenic pentafluoride 8 E" 386 308 -78 1.251
MgCl2 Magnesium dichloride 3 Πu 110 85 -25 1.289
BrF3 Bromine trifluoride 3 A1 242 158 -84 1.528
BrF3 Bromine trifluoride 6 B2 350 251 -99 1.395
HSO3F Fluorosulfonic acid 2 A 1486 1112 -374 1.336
HSO3F Fluorosulfonic acid 3 A 1243 962 -281 1.292
HSO3F Fluorosulfonic acid 4 A 1150 855 -295 1.345
HSO3F Fluorosulfonic acid 5 A 896 613 -283 1.462
HSO3F Fluorosulfonic acid 6 A 823 570 -253 1.444
HSO3F Fluorosulfonic acid 7 A 562 346 -216 1.625
HSO3F Fluorosulfonic acid 8 A 551 326 -225 1.690
HSO3F Fluorosulfonic acid 9 A 518 319 -199 1.624
HSO3F Fluorosulfonic acid 10 A 409 269 -140 1.521
HSO3F Fluorosulfonic acid 11 A 390 239 -151 1.633
HSO3F Fluorosulfonic acid 12 A 266 148 -118 1.798
BrF5 bromine pentafluoride 1 A1 683 529 -154 1.291
BrF5 bromine pentafluoride 3 A1 369 243 -126 1.521
BrF5 bromine pentafluoride 4 B1 312 220 -92 1.421
BrF5 bromine pentafluoride 6 B2 281 150 -131 1.871
BrF5 bromine pentafluoride 8 E 415 272 -143 1.528
BrF5 bromine pentafluoride 9 E 237 165 -72 1.433
CaF2 Calcium difluoride 2 A1 120 55 -65 2.178
ClF3 Chlorine trifluoride 1 A1 752 564 -188 1.333
ClF3 Chlorine trifluoride 2 A1 529 416 -113 1.272
ClF3 Chlorine trifluoride 3 A1 328 169 -159 1.936
ClF3 Chlorine trifluoride 4 B1 328 228 -100 1.440
ClF3 Chlorine trifluoride 6 B2 442 264 -178 1.671
SO2Cl2 Sulfuryl chloride 1 A1 1205 839 -366 1.437
SO2Cl2 Sulfuryl chloride 2 A1 577 395 -182 1.461
SO2Cl2 Sulfuryl chloride 3 A1 408 251 -157 1.626
SO2Cl2 Sulfuryl chloride 4 A1 218 111 -107 1.959
SO2Cl2 Sulfuryl chloride 5 A2 282 160 -122 1.760
SO2Cl2 Sulfuryl chloride 6 B1 586 404 -182 1.449
SO2Cl2 Sulfuryl chloride 7 B1 388 230 -158 1.689
SO2Cl2 Sulfuryl chloride 8 B2 1434 955 -479 1.501
SO2Cl2 Sulfuryl chloride 9 B2 362 212 -150 1.704
S2Cl2 Disulfur dichloride 1 A 546 395 -151 1.384
S2Cl2 Disulfur dichloride 2 A 466 372 -94 1.253
S2Cl2 Disulfur dichloride 3 A 202 141 -61 1.431
S2Cl2 Disulfur dichloride 4 A 95 64 -31 1.494
S2Cl2 Disulfur dichloride 6 B 244 166 -78 1.466
SiHCl3 Trichlorosilane 2 A1 499 400 -99 1.249
SiHCl3 Trichlorosilane 6 E 176 141 -35 1.250
Cl3PO Phosphoryl chloride 1 A1 1322 1038 -284 1.274
Cl3PO Phosphoryl chloride 2 A1 481 334 -147 1.440
Cl3PO Phosphoryl chloride 3 A1 266 179 -87 1.486
Cl3PO Phosphoryl chloride 4 E 590 429 -161 1.375
Cl3PO Phosphoryl chloride 5 E 333 234 -99 1.425
Cl3PO Phosphoryl chloride 6 E 187 125 -62 1.495
SiCl4 Silane, tetrachloro- 1 A1 424 330 -94 1.285
SiCl4 Silane, tetrachloro- 2 E 150 116 -34 1.290
PCl5 Phosphorus pentachloride 1 A1' 395 278 -117 1.422
PCl5 Phosphorus pentachloride 2 A1' 370 231 -139 1.599
PCl5 Phosphorus pentachloride 4 A2" 299 211 -88 1.417
PCl5 Phosphorus pentachloride 5 E' 592 424 -168 1.396
PCl5 Phosphorus pentachloride 6 E' 273 187 -86 1.456
PCl5 Phosphorus pentachloride 7 E' 100 61 -39 1.628
PCl5 Phosphorus pentachloride 8 E" 261 179 -82 1.457
OClO Chlorine dioxide 1 A1 946 622 -323 1.519
OClO Chlorine dioxide 2 A1 448 268 -179 1.668
OClO Chlorine dioxide 3 B2 1110 626 -484 1.773
GeCl2 Germanium dichloride 2 A1 160 120 -40 1.339
S8 Octasulfur 1 A1 475 372 -103 1.278
S8 Octasulfur 2 A1 218 156 -62 1.401
S8 Octasulfur 3 B1 411 287 -124 1.430
S8 Octasulfur 4 B2 243 173 -70 1.407
S8 Octasulfur 5 E1 471 369 -102 1.277
S8 Octasulfur 6 E1 191 139 -52 1.377
S8 Octasulfur 7 E2 475 373 -102 1.273
S8 Octasulfur 8 E2 152 108 -44 1.406
S8 Octasulfur 10 E3 437 329 -108 1.329
S8 Octasulfur 11 E3 248 178 -70 1.395
N2O4 Dinitrogen tetroxide 9 B2u 265 210 -55 1.264
N2O3 Dinitrogen trioxide 9 A" 63 124 61 0.510
SCl2 Sulfur dichloride 1 A1 525 412 -113 1.274
SCl2 Sulfur dichloride 2 A1 208 140 -68 1.481
SCl2 Sulfur dichloride 3 B2 535 411 -124 1.303
SF5 Sulfur pentafluoride 1 A1 892 689 -203 1.294
SF5 Sulfur pentafluoride 2 A1 633 466 -167 1.358
SF5 Sulfur pentafluoride 3 A1 554 257 -297 2.154
SF5 Sulfur pentafluoride 7 E 818 560 -257 1.459
SF5 Sulfur pentafluoride 8 E 525 280 -245 1.875
SF5 Sulfur pentafluoride 9 E 387 189 -198 2.044
SiF+ silicon monofluoride cation 1 Σ 1051 837 -214 1.255
C3 carbon trimer 3 Πu 63 266 203 0.238
MgOH magnesium hydroxide 3 Π 188 365 177 0.515
PO2 Phosphorus dioxide 1 A1 1076 846 -230 1.271
PO2 Phosphorus dioxide 3 B2 1328 865 -462 1.534
CaOH Calcium monohydroxide 2 Σ 353 622 269 0.567
CaOH Calcium monohydroxide 3 Π 609 461 -148 1.321
P4 Phosphorus tetramer 1 A1 601 477 -123 1.258
P4 Phosphorus tetramer 2 E 361 278 -83 1.297
P4 Phosphorus tetramer 3 T2 467 357 -110 1.306
PS phosphorus sulfide 1 Σ 739 588 -151 1.258
S3- Sulfur trimer anion 3 B2 594 434 -160 1.369
S3 Sulfur trimer 1 A1 581 437 -144 1.328
S3 Sulfur trimer 2 A1 281 189 -92 1.489
S3 Sulfur trimer 3 B2 680 481 -199 1.414
Si2 Silicon diatomic 1 Σg 511 404 -107 1.266
P2H4 H2PPH2 6 A 437 350 -87 1.250
P2H4 H2PPH2 7 A 169 125 -44 1.357
Fe(CO)5 Iron pentacarbonyl 6 A2" 2034 594 -1440 3.425
Fe(CO)5 Iron pentacarbonyl 7 A2" 619 464 -155 1.333
Fe(CO)5 Iron pentacarbonyl 15 E' 74 50 -25 1.497
H2S2 Disulfane 3 A 515 404 -110 1.272
H2S2 Disulfane 4 A 417 312 -105 1.337
SiH3Cl chlorosilane 3 A1 551 440 -111 1.253
F3PO Phosphoryl fluoride 1 A1 1417 1100 -317 1.288
F3PO Phosphoryl fluoride 2 A1 873 665 -208 1.314
F3PO Phosphoryl fluoride 3 A1 472 348 -124 1.357
F3PO Phosphoryl fluoride 4 E 991 789 -202 1.257
F3PO Phosphoryl fluoride 5 E 482 325 -157 1.483
F3PO Phosphoryl fluoride 6 E 336 233 -103 1.442
ND3 Ammonia-d3 2 A1 748 304 -444 2.464
SiCl2 Dichlorosilylene 1 A1 522 416 -106 1.254
SiCl2 Dichlorosilylene 2 A1 201 147 -54 1.366
SiH- silicon monohydride anion 1 Σ 2175 1650 -525 1.319
SF5Cl sulfur chloropentafluoride 1 A1 855 663 -192 1.289
SF5Cl sulfur chloropentafluoride 2 A1 707 501 -206 1.412
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 625 305 -320 2.049
SF5Cl sulfur chloropentafluoride 7 B2 505 203 -302 2.484
SF5Cl sulfur chloropentafluoride 8 E 909 700 -209 1.299
SF5Cl sulfur chloropentafluoride 9 E 579 355 -224 1.630
SF5Cl sulfur chloropentafluoride 10 E 441 262 -179 1.683
SF5Cl sulfur chloropentafluoride 11 E 397 157 -240 2.523
SF2 sulfur difluoride 2 A1 355 250 -105 1.421
SO+ sulfur monoxide cation 1 Σ 1360 1087 -273 1.252
HOClO Chlorous acid 3 A 978 665 -313 1.471
HOClO Chlorous acid 4 A 592 469 -122 1.260
SiCl Clorosilylidyne 1 Σ 536 420 -116 1.276
H3O+ hydronium cation 2 A1 954 620 -335 1.540
C2H4O4 Formic acid dimer 13 Au 1050 102 -948 10.315
HS2 Thiosulfeno radical 3 A' 596 438 -158 1.360
ClONO2 Chlorine nitrate 7 A' 273 205 -68 1.332
SiF3 Silicon trifluoride radical 2 A1 406 321 -85 1.263
SiF3 Silicon trifluoride radical 4 E 290 224 -66 1.296
ClO Monochlorine monoxide 1 Σ 854 673 -181 1.269
SCl sulfur monochloride 1 Σ 577 445 -132 1.297
PF+ phosphorus monofluoride cation 1 Σ 1053 828 -225 1.272
PCl phosphorus chloride 1 Σ 551 423 -128 1.303
ClOO chloroperoxy radical 2 A' 414 239 -174 1.728
ClOO chloroperoxy radical 3 A' 201 113 -88 1.783
BCl boron monochloride 1 Σ 840 642 -198 1.309
SSO Disulfur monoxide 1 A' 1166 870 -297 1.341
SSO Disulfur monoxide 2 A' 679 471 -208 1.441
SSO Disulfur monoxide 3 A' 380 271 -109 1.402
OBrO OBrO 1 A1 799 621 -179 1.288
OBrO OBrO 2 A1 312 222 -90 1.404
OBrO OBrO 3 B2 849 608 -240 1.395
S2 Sulfur diatomic 1 Σg 726 540 -186 1.344
H2POH Phosphinous acid 9 A" 375 242 -134 1.554
Mg2 Magnesium diatomic 1 Σg 51 30 -21 1.716
ClOF3 Chlorine trifluoride oxide 1 A' 1222 739 -483 1.654
ClOF3 Chlorine trifluoride oxide 2 A' 694 484 -210 1.434
ClOF3 Chlorine trifluoride oxide 3 A' 489 382 -107 1.280
ClOF3 Chlorine trifluoride oxide 4 A' 482 262 -220 1.843
ClOF3 Chlorine trifluoride oxide 5 A' 319 168 -151 1.904
ClOF3 Chlorine trifluoride oxide 6 A' 224 114 -110 1.961
ClOF3 Chlorine trifluoride oxide 8 A" 499 290 -209 1.719
ClOF3 Chlorine trifluoride oxide 9 A" 412 218 -194 1.893
SF3 Sulfur trifluoride 5 A" 682 534 -148 1.276
Al2 Aluminum diatomic 1 Σg 286 206 -80 1.385
ClS2 Sulfur chloride 1 A' 662 476 -186 1.392
ClS2 Sulfur chloride 2 A' 450 353 -97 1.274
ClS2 Sulfur chloride 3 A' 196 150 -46 1.307
ZnCH3 Zinc monomethyl 6 E 315 603 288 0.522
ClONO chlorine nitrite 5 A' 270 169 -101 1.599
CH3BO Borane, methyloxo- 7 E 897 1433 536 0.626
HSO3 HOSO2 2 A 1309 1040 -269 1.258
HSO3 HOSO2 3 A 1296 739 -557 1.753
HSO3 HOSO2 4 A 1097 624 -474 1.759
HSO3 HOSO2 5 A 759 546 -214 1.391
HSO3 HOSO2 6 A 538 341 -198 1.581