return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) 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/6-31G
Calculated values were scaled by 0.962.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 331 131 0.605
CH3CONH2 Acetamide 20 A 259 414 155 0.626
C2H6O2S Dimethyl sulfone 7 A1 703 540 -163 1.302
C2H6O2S Dimethyl sulfone 6 A1 1013 775 -238 1.308
CH3COCH3 Acetone 12 A2 77 52 -25 1.486
C2H6O2S Dimethyl sulfone 8 A1 496 334 -162 1.484
C2H6O2S Dimethyl sulfone 9 A1 294 209 -85 1.410
C2H6O2S Dimethyl sulfone 13 A2 326 197 -129 1.657
C2H6O2S Dimethyl sulfone 19 B1 396 262 -134 1.514
C2H6O2S Dimethyl sulfone 20 B1 262 156 -106 1.675
C2H6O2S Dimethyl sulfone 27 B2 465 295 -170 1.579
CH3NH2 methyl amine 9 A' 780 560 -220 1.393
C3H4O2 β–Propiolactone 21 A" 113 177 64 0.639
C2H4+ Ethylene cation 4 Au 84 -473 -557 -0.178
CH3CH2NH2 Ethylamine 13 A' 773 596 -177 1.298
HNCO Isocyanic acid 4 A' 777 539 -238 1.441
CHONH2 formamide 12 A" 289 514 226 0.561
CH3COCl Acetyl Chloride 15 A" 166 131 -35 1.270
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 59 -16 1.277
CH3COOCH3 methyl acetate 26 A" 136 90 -46 1.509
CH3COOCH3 methyl acetate 27 A" 110 49 -61 2.256
C2F6 hexafluoroethane 4 A1u 68 53 -15 1.283
C3F8 perfluoropropane 13 A2 276 209 -67 1.318
C3H6O 2-Propen-1-ol 24 A 188 103 -85 1.828
CH3OCHO methyl formate 18 A" 130 86 -44 1.514
C4H8S Thiophene, tetrahydro- 5 A 1464 2978 1514 0.492
C4H8S Thiophene, tetrahydro- 6 A 1441 2970 1529 0.485
C4H8S Thiophene, tetrahydro- 7 A 1321 2936 1615 0.450
C4H8S Thiophene, tetrahydro- 8 A 1276 2933 1657 0.435
C4H8S Thiophene, tetrahydro- 11 A 1023 1472 449 0.695
C4H8S Thiophene, tetrahydro- 12 A 888 1467 579 0.605
C4H8S Thiophene, tetrahydro- 13 A 829 1336 507 0.621
C4H8S Thiophene, tetrahydro- 14 A 822 1328 506 0.619
C4H8S Thiophene, tetrahydro- 15 A 678 1275 597 0.532
C4H8S Thiophene, tetrahydro- 16 A 472 1264 792 0.373
C4H8S Thiophene, tetrahydro- 17 A 290 1214 924 0.239
C4H9N Pyrrolidine 36 A" 65 47 -18 1.389
C4H8O2 1,4-Dioxane 19 Au 288 229 -59 1.259
C5H8 Cyclopentene 18 A' 254 113 -141 2.248
C4H8 cyclobutane 6 A1 199 143 -56 1.387
C2H4O3 trioxolane124 21 B 193 148 -45 1.303
C4H6O2 2,3-Butanedione 21 Bg 240 97 -143 2.467
C2H3NO3 Oxamic acid 16 A" 984 782 -202 1.258
C2H3NO3 Oxamic acid 21 A" 162 80 -82 2.014
C5H12 Propane, 2,2-dimethyl- 12 T1 203 297 94 0.685
N2H4 Hydrazine 6 A 780 621 -159 1.257
N2H4 Hydrazine 12 B 966 566 -400 1.705
C2H3NO3 Oxamic acid 3 A' 2600 3466 866 0.750
C3H6O Oxetane 23 B2 1228 942 -286 1.304
C3O2 Carbon suboxide 7 Πu 61 142 81 0.430
HCNO fulminic acid 5 Π 224 350 126 0.641
CH3OC2H5 Ethane, methoxy- 29 A" 248 195 -53 1.273
C5H8 1,4-Pentadiene 16 A 137 293 156 0.467
CH3SSCH3 Disulfide, dimethyl 23 B 274 216 -58 1.267
C2F2 difluoroacetylene 4 Πg 270 153 -117 1.767
CH3ONO Methyl nitrite 15 A" 186 132 -54 1.407
CH3SSCH3 Disulfide, dimethyl 10 A 509 408 -101 1.248
CH3SSCH3 Disulfide, dimethyl 11 A 240 190 -50 1.262
CH3SSCH3 Disulfide, dimethyl 13 A 117 74 -43 1.580
C6H6 Benzvalene 10 A1 996 757 -239 1.316
H2CS- thioformaldehyde anion 4 B1 450 145 -305 3.102
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 177 -50 1.280
CaO Calcium monoxide 1 Σ 732 534 -198 1.370
GeO2 Germanium dioxide 3 Πu 196 124 -72 1.578
LiOH lithium hydroxide 3 Π 257 421 165 0.609
SiF2 Silicon difluoride 2 A1 278 216 -62 1.289
SiF2 Silicon difluoride 2 A1 345 276 -69 1.251
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 215 71 0.671
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 352 -104 1.296
FCO+ Carbonyl fluoride cation 3 Π 650 481 -169 1.350
C4H6O Cyclobutanone 13 A2 909 660 -249 1.378
NaOH sodium hydroxide 3 Π 300 211 -89 1.422
SiF2+ Silicon difluoride cation 2 A1 350 232 -118 1.509
CCl2 dichloromethylene 3 B2 758 584 -174 1.298
CH2OH Hydroxymethyl radical 9 A 234 383 149 0.611
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 874 -262 1.300
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 150 -114 1.761
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 102 -256 3.510
C4H9N Cyclobutylamine 21 A' 174 129 -45 1.354
SF6 Sulfur Hexafluoride 1 A1g 774 579 -194 1.335
SF6 Sulfur Hexafluoride 4 T1u 616 376 -240 1.637
SF6 Sulfur Hexafluoride 5 T2g 525 316 -209 1.663
SF6 Sulfur Hexafluoride 6 T2u 347 206 -141 1.685
ClCO carbonyl monochloride 2 A' 570 442 -128 1.289
ClCO carbonyl monochloride 3 A' 335 189 -146 1.773
CH3OO methylperoxy radical 12 A" 170 115 -55 1.478
HCCN cyanomethylene 5 Π 129 -55 -184 -2.360
SO2F2 Sulfuryl fluoride 1 A1 1269 879 -390 1.444
SO2F2 Sulfuryl fluoride 2 A1 848 638 -210 1.330
SO2F2 Sulfuryl fluoride 3 A1 544 338 -206 1.609
SO2F2 Sulfuryl fluoride 4 A1 385 218 -167 1.763
SO2F2 Sulfuryl fluoride 5 A2 388 221 -167 1.757
SO2F2 Sulfuryl fluoride 6 B1 885 689 -196 1.285
SO2F2 Sulfuryl fluoride 7 B1 539 310 -229 1.737
SO2F2 Sulfuryl fluoride 8 B2 1502 992 -510 1.514
SO2F2 Sulfuryl fluoride 9 B2 553 330 -223 1.677
HNCS Isothiocyanic acid 4 A' 615 418 -197 1.470
HNCS Isothiocyanic acid 5 A' 469 290 -179 1.615
HNCS Isothiocyanic acid 6 A" 539 420 -119 1.284
CH3SO2NH2 methanesulfonamide 10 A' 778 595 -183 1.307
CH3SO2NH2 methanesulfonamide 11 A' 689 505 -184 1.364
CH3SO2NH2 methanesulfonamide 12 A' 533 342 -191 1.559
CH3SO2NH2 methanesulfonamide 13 A' 493 307 -186 1.606
CH3SO2NH2 methanesulfonamide 14 A' 318 216 -102 1.472
CH3SO2NH2 methanesulfonamide 21 A" 429 280 -149 1.531
OH- hydroxide anion 1 Σ 3738 3052 -686 1.225
CHCl2 dichloromethyl radical 4 A' 190 274 84 0.694
CCl carbon monochloride 1 Σ 877 687 -190 1.276
CBr Carbon monobromide 1 Σ 728 575 -153 1.266
CBr2 dibromomethylene 3 B2 660 506 -154 1.304
SO2 Sulfur dioxide 1 A1 1151 866 -286 1.330
SO2 Sulfur dioxide 2 A1 518 374 -143 1.383
SO2 Sulfur dioxide 3 B2 1362 965 -397 1.411
SO3 Sulfur trioxide 1 A1' 1065 741 -324 1.436
SO3 Sulfur trioxide 2 A2" 498 275 -223 1.812
SO3 Sulfur trioxide 3 E' 1391 946 -445 1.471
SO3 Sulfur trioxide 4 E' 530 335 -195 1.584
SeS- selenium monosulfide anion 1 Σ 469 373 -96 1.257
HClO4 perchloric acid 2 A' 1307 1011 -296 1.293
HClO4 perchloric acid 3 A' 1180 726 -454 1.626
HClO4 perchloric acid 4 A' 1038 626 -412 1.658
HClO4 perchloric acid 5 A' 711 464 -247 1.532
HClO4 perchloric acid 6 A' 569 290 -279 1.962
HClO4 perchloric acid 7 A' 548 276 -272 1.987
HClO4 perchloric acid 8 A' 405 190 -215 2.132
HClO4 perchloric acid 9 A" 1242 724 -518 1.715
HClO4 perchloric acid 10 A" 576 293 -283 1.968
HClO4 perchloric acid 11 A" 408 201 -207 2.032
HClO4 perchloric acid 12 A" 191 -97 -288 -1.974
ClFO3 Perchloryl fluoride 1 A1 1061 648 -413 1.638
ClFO3 Perchloryl fluoride 2 A1 715 505 -210 1.416
ClFO3 Perchloryl fluoride 3 A1 549 279 -270 1.967
ClFO3 Perchloryl fluoride 4 E 1315 744 -571 1.769
ClFO3 Perchloryl fluoride 5 E 589 294 -295 2.000
ClFO3 Perchloryl fluoride 6 E 405 189 -216 2.138
SiO2 silicon dioxide 3 Πu 273 173 -100 1.576
PF5 Phosphorus pentafluoride 1 A1' 816 641 -175 1.272
PF5 Phosphorus pentafluoride 4 A2" 575 414 -161 1.389
PF5 Phosphorus pentafluoride 6 E' 533 383 -150 1.392
PF5 Phosphorus pentafluoride 8 E" 520 356 -164 1.462
NH3 Ammonia 2 A1 950 440 -510 2.159
H2SO4 Sulfuric acid 3 A 1136 835 -301 1.361
H2SO4 Sulfuric acid 4 A 831 591 -240 1.407
H2SO4 Sulfuric acid 5 A 548 343 -205 1.599
H2SO4 Sulfuric acid 6 A 422 275 -147 1.535
H2SO4 Sulfuric acid 7 A 379 210 -168 1.801
H2SO4 Sulfuric acid 8 A 224 141 -83 1.583
H2SO4 Sulfuric acid 10 B 1452 1154 -299 1.259
H2SO4 Sulfuric acid 11 B 1157 925 -232 1.251
H2SO4 Sulfuric acid 12 B 882 653 -229 1.351
H2SO4 Sulfuric acid 13 B 558 324 -234 1.722
H2SO4 Sulfuric acid 14 B 506 307 -199 1.650
H2SO4 Sulfuric acid 15 B 288 182 -105 1.579
SOCl2 thionyl chloride 1 A' 1251 945 -306 1.324
SOCl2 thionyl chloride 2 A' 492 362 -130 1.360
SOCl2 thionyl chloride 3 A' 344 238 -106 1.445
SOCl2 thionyl chloride 4 A' 194 117 -77 1.655
SOCl2 thionyl chloride 5 A" 455 353 -102 1.289
SOCl2 thionyl chloride 6 A" 284 203 -81 1.396
PCl3 Phosphorus trichloride 2 A1 252 190 -62 1.329
PCl3 Phosphorus trichloride 4 E 198 138 -60 1.439
H2O2 Hydrogen peroxide 4 A 371 81 -290 4.583
MgF2 Magnesium fluoride 3 Πu 165 108 -57 1.524
F2SO Thionyl Fluoride 1 A' 1335 988 -347 1.351
F2SO Thionyl Fluoride 3 A' 530 353 -178 1.503
F2SO Thionyl Fluoride 4 A' 378 218 -160 1.731
F2SO Thionyl Fluoride 6 A" 393 261 -131 1.502
FOOF Perfluoroperoxide 1 A 1210 889 -321 1.361
NF3 Nitrogen trifluoride 4 E 492 394 -98 1.248
PF3 Phosphorus trifluoride 2 A1 487 350 -137 1.393
PF3 Phosphorus trifluoride 4 E 344 246 -98 1.397
SF4 Sulfur tetrafluoride 1 A1 892 702 -190 1.270
SF4 Sulfur tetrafluoride 3 A1 532 362 -170 1.468
SF4 Sulfur tetrafluoride 4 A1 228 93 -135 2.462
SF4 Sulfur tetrafluoride 7 B1 353 265 -88 1.334
SF4 Sulfur tetrafluoride 9 B2 475 366 -109 1.297
SiF4 Silicon tetrafluoride 2 E 268 205 -63 1.304
SeF6 Selenium hexafluoride 4 T1u 437 322 -115 1.355
SeF6 Selenium hexafluoride 5 T2g 405 293 -112 1.384
SeF6 Selenium hexafluoride 6 T2u 264 185 -79 1.429
BrF3 Bromine trifluoride 3 A1 242 181 -61 1.337
BrF3 Bromine trifluoride 4 B1 242 194 -48 1.249
BrF3 Bromine trifluoride 6 B2 350 267 -83 1.311
HSO3F Fluorosulfonic acid 2 A 1486 1130 -356 1.315
HSO3F Fluorosulfonic acid 3 A 1243 957 -286 1.299
HSO3F Fluorosulfonic acid 4 A 1150 856 -294 1.344
HSO3F Fluorosulfonic acid 5 A 896 670 -226 1.337
HSO3F Fluorosulfonic acid 6 A 823 611 -212 1.346
HSO3F Fluorosulfonic acid 7 A 562 340 -222 1.655
HSO3F Fluorosulfonic acid 8 A 551 321 -230 1.718
HSO3F Fluorosulfonic acid 9 A 518 317 -201 1.635
HSO3F Fluorosulfonic acid 10 A 409 262 -147 1.563
HSO3F Fluorosulfonic acid 11 A 390 218 -172 1.790
HSO3F Fluorosulfonic acid 12 A 266 149 -117 1.787
BrF5 bromine pentafluoride 1 A1 683 537 -146 1.272
BrF5 bromine pentafluoride 2 A1 587 467 -120 1.257
BrF5 bromine pentafluoride 3 A1 369 265 -104 1.394
BrF5 bromine pentafluoride 4 B1 312 220 -92 1.417
BrF5 bromine pentafluoride 8 E 415 298 -117 1.394
BrF5 bromine pentafluoride 9 E 237 157 -80 1.513
ClF3 Chlorine trifluoride 3 A1 328 194 -134 1.689
ClF3 Chlorine trifluoride 4 B1 328 227 -101 1.446
ClF3 Chlorine trifluoride 6 B2 442 281 -161 1.575
SO2Cl2 Sulfuryl chloride 1 A1 1205 829 -376 1.454
SO2Cl2 Sulfuryl chloride 2 A1 577 390 -187 1.479
SO2Cl2 Sulfuryl chloride 3 A1 408 251 -157 1.625
SO2Cl2 Sulfuryl chloride 4 A1 218 119 -99 1.827
SO2Cl2 Sulfuryl chloride 5 A2 282 164 -118 1.721
SO2Cl2 Sulfuryl chloride 6 B1 586 395 -191 1.483
SO2Cl2 Sulfuryl chloride 7 B1 388 229 -159 1.696
SO2Cl2 Sulfuryl chloride 8 B2 1434 962 -472 1.490
SO2Cl2 Sulfuryl chloride 9 B2 362 216 -146 1.679
N2O Nitrous oxide 3 Π 596 438 -158 1.361
SiHCl3 Trichlorosilane 6 E 176 141 -35 1.248
OClO- Chlorine dioxide anion 1 A1 790 544 -246 1.453
OClO- Chlorine dioxide anion 2 A1 418 242 -176 1.727
OClO- Chlorine dioxide anion 3 B2 823 592 -231 1.389
PO2 Phosphorus dioxide 1 A1 1076 829 -247 1.298
PO2 Phosphorus dioxide 2 A1 397 316 -81 1.256
PO2 Phosphorus dioxide 3 B2 1328 846 -482 1.570
P4 Phosphorus tetramer 2 E 361 289 -72 1.249
P4 Phosphorus tetramer 3 T2 467 373 -94 1.253
Cu2 Copper dimer 1 Σg 265 380 116 0.696
S3- Sulfur trimer anion 3 B2 594 447 -147 1.330
H2S2 Disulfane 4 A 417 328 -89 1.272
F3PO Phosphoryl fluoride 1 A1 1417 1101 -316 1.287
F3PO Phosphoryl fluoride 2 A1 873 682 -191 1.280
F3PO Phosphoryl fluoride 3 A1 472 345 -127 1.369
F3PO Phosphoryl fluoride 5 E 482 325 -157 1.484
F3PO Phosphoryl fluoride 6 E 336 227 -109 1.483
MgOH magnesium hydroxide 3 Π 188 315 127 0.597
SiCl2 Dichlorosilylene 2 A1 201 149 -51 1.342
C3 carbon trimer 3 Πu 63 211 147 0.301
C3O Tricarbon monoxide 5 Π 109 201 92 0.542
SF5 Sulfur pentafluoride 9 E 387 189 -198 2.044
SF5 Sulfur pentafluoride 8 E 525 290 -235 1.810
SF5 Sulfur pentafluoride 3 A1 554 269 -284 2.056
SF5 Sulfur pentafluoride 2 A1 633 507 -126 1.248
SCl2 Sulfur dichloride 3 B2 535 413 -122 1.295
SCl2 Sulfur dichloride 2 A1 208 149 -59 1.400
SCl2 Sulfur dichloride 1 A1 525 420 -105 1.251
N2O3 Dinitrogen trioxide 9 A" 63 138 75 0.456
SiH- silicon monohydride anion 1 Σ 2175 1614 -561 1.348
N2O4 Dinitrogen tetroxide 9 B2u 265 201 -64 1.320
S8 Octasulfur 11 E3 248 190 -58 1.307
S8 Octasulfur 10 E3 437 338 -99 1.291
S8 Octasulfur 8 E2 152 115 -37 1.327
S8 Octasulfur 6 E1 191 149 -42 1.279
SF2 sulfur difluoride 2 A1 355 248 -107 1.433
S8 Octasulfur 4 B2 243 187 -56 1.297
S8 Octasulfur 3 B1 411 300 -111 1.370
S8 Octasulfur 2 A1 218 166 -52 1.311
SO+ sulfur monoxide cation 1 Σ 1360 1056 -304 1.288
HOClO Chlorous acid 3 A 978 713 -265 1.372
OClO Chlorine dioxide 3 B2 1110 698 -412 1.589
OClO Chlorine dioxide 2 A1 448 280 -167 1.596
OClO Chlorine dioxide 1 A1 946 665 -280 1.421
SiCl Clorosilylidyne 1 Σ 536 427 -109 1.255
ZnH2 Zinc hydride 3 Πu 633 496 -136 1.274
PCl5 Phosphorus pentachloride 8 E" 282 189 -93 1.492
PCl5 Phosphorus pentachloride 7 E' 100 62 -38 1.617
PCl5 Phosphorus pentachloride 6 E' 273 195 -78 1.402
PCl5 Phosphorus pentachloride 5 E' 592 439 -153 1.350
PCl5 Phosphorus pentachloride 4 A2" 299 222 -77 1.345
PCl5 Phosphorus pentachloride 3 A2" 465 360 -105 1.291
PCl5 Phosphorus pentachloride 1 A1' 394 291 -103 1.353
SiCl4 Silane, tetrachloro- 2 E 150 117 -33 1.283
SiCl4 Silane, tetrachloro- 1 A1 424 338 -86 1.255
Cl3PO Phosphoryl chloride 6 E 187 131 -56 1.424
Cl3PO Phosphoryl chloride 5 E 333 237 -96 1.406
Cl3PO Phosphoryl chloride 4 E 590 444 -146 1.329
Cl3PO Phosphoryl chloride 3 A1 266 191 -75 1.394
Cl3PO Phosphoryl chloride 2 A1 481 353 -128 1.362
Cl3PO Phosphoryl chloride 1 A1 1322 1012 -310 1.306
HS2 Thiosulfeno radical 3 A' 596 462 -134 1.290
ClONO2 Chlorine nitrate 7 A' 273 204 -69 1.339
S2Cl2 Disulfur dichloride 6 B 244 177 -67 1.378
S2Cl2 Disulfur dichloride 4 A 95 72 -23 1.317
S2Cl2 Disulfur dichloride 3 A 202 151 -51 1.337
S2Cl2 Disulfur dichloride 2 A 466 371 -95 1.256
S2Cl2 Disulfur dichloride 1 A 546 425 -121 1.286
SCl sulfur monochloride 1 Σ 577 454 -123 1.270
FO2 Dioxygen monofluoride 2 A' 579 356 -223 1.626
FO2 Dioxygen monofluoride 3 A' 376 201 -175 1.870
CaCl calcium monochloride 1 Σ 368 292 -76 1.259
PCl phosphorus chloride 1 Σ 551 436 -116 1.266
ClOO chloroperoxy radical 2 A' 414 250 -164 1.654
ClOO chloroperoxy radical 3 A' 201 114 -87 1.761
AsCl Arsenic monochloride 1 Σ 443 342 -101 1.295
S3 Sulfur trimer 3 B2 680 513 -167 1.325
S3 Sulfur trimer 2 A1 281 199 -82 1.412
S3 Sulfur trimer 1 A1 581 465 -116 1.248
FSN Thiazyl fluoride 1 A' 1372 1080 -292 1.270
FSN Thiazyl fluoride 3 A' 366 293 -73 1.251
CaS Calcium sulfide 1 Σ 462 331 -131 1.395
SSO Disulfur monoxide 1 A' 1166 876 -291 1.332
SSO Disulfur monoxide 2 A' 679 510 -169 1.330
SSO Disulfur monoxide 3 A' 380 276 -104 1.376
OPCl Phosphorus oxychloride 3 A' 492 234 -258 2.098
S2 Sulfur diatomic 1 Σg 726 577 -148 1.257
H2POH Phosphinous acid 9 A" 375 226 -149 1.660
Mg2 Magnesium diatomic 1 Σg 51 30 -21 1.714
ClS2 Sulfur chloride 1 A' 662 515 -147 1.286
ClS2 Sulfur chloride 2 A' 450 344 -106 1.308
KrF2 Krypton difluoride 3 Πu 235 171 -64 1.373
ZnCH3 Zinc monomethyl 6 E 315 620 305 0.508
SF5Cl sulfur chloropentafluoride 2 A1 705 550 -156 1.283
SF5Cl sulfur chloropentafluoride 3 A1 603 408 -195 1.478
SF5Cl sulfur chloropentafluoride 4 A1 404 274 -130 1.473
SF5Cl sulfur chloropentafluoride 5 B1 504 301 -203 1.675
SF5Cl sulfur chloropentafluoride 9 E 592 354 -239 1.675
SF5Cl sulfur chloropentafluoride 10 E 441 263 -178 1.679
SF5Cl sulfur chloropentafluoride 11 E 273 158 -115 1.723
ClONO chlorine nitrite 5 A' 270 171 -99 1.575
ZnCN Zinc monocyanide 3 Π 212 142 -70 1.489
H3O+ hydronium cation 2 A1 954 611 -343 1.561
SiF3 Silicon trifluoride radical 2 A1 406 320 -86 1.267
SiF3 Silicon trifluoride radical 4 E 290 222 -68 1.306
OBrO OBrO 1 A1 799 616 -183 1.297
OBrO OBrO 2 A1 312 240 -72 1.300
OBrO OBrO 3 B2 849 624 -225 1.361
H2OH2O water dimer 7 A' 143 227 84 0.631
H2OH2O water dimer 8 A' 103 156 53 0.660
H2OH2O water dimer 10 A" 523 752 229 0.696
H2OH2O water dimer 11 A" 108 158 50 0.685
S2N2 Disulfur dinitride 1 Ag 913 731 -182 1.250
S2N2 Disulfur dinitride 2 Ag 632 504 -128 1.254
S2N2 Disulfur dinitride 4 B2u 790 523 -267 1.510
S2N2 Disulfur dinitride 6 B3u 474 302 -172 1.569
ClOF3 Chlorine trifluoride oxide 1 A' 1222 784 -438 1.558
ClOF3 Chlorine trifluoride oxide 2 A' 694 533 -161 1.303
ClOF3 Chlorine trifluoride oxide 4 A' 482 286 -196 1.686
ClOF3 Chlorine trifluoride oxide 5 A' 319 184 -135 1.735
ClOF3 Chlorine trifluoride oxide 6 A' 224 117 -107 1.916
ClOF3 Chlorine trifluoride oxide 8 A" 499 296 -203 1.686
ClOF3 Chlorine trifluoride oxide 9 A" 412 242 -170 1.699
ClSO Sulfur chloride oxide 1 A' 1163 877 -286 1.327
HSO3 HOSO2 3 A 1296 769 -527 1.686
HSO3 HOSO2 4 A 1097 587 -510 1.870
HSO3 HOSO2 5 A 759 563 -196 1.349
HSO3 HOSO2 6 A 538 324 -214 1.662