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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 MP2/SDD
Calculated values were scaled by 0.9653.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 torsion A" 145 213 68 0.679
C3H4O2 β–Propiolactone 21 A" 113 162 49 0.696
C4H10O Ethoxy ethane 12 A1 240 176 -64 1.366
C4H10O Ethoxy ethane 20 A2 137 75 -62 1.825
C4H10O Ethoxy ethane 28 B1 126 93 -33 1.361
CH3CONH2 Acetamide 20 A 259 410 151 0.632
CH3COOH Acetic acid 11 A' 657 522 -135 1.258
CH3COOH Acetic acid 18 torsion A" 93 71 -22 1.314
CH3OH Methyl alcohol 12 torsion A" 200 324 124 0.618
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 768 -238 1.310
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 300 -82 1.275
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 238 -70 1.295
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 261 -72 1.278
C2H6O2S Dimethyl sulfone 7 A1 703 553 -150 1.272
C2H6O2S Dimethyl sulfone 8 A1 496 352 -144 1.411
C2H6O2S Dimethyl sulfone 9 A1 294 210 -84 1.397
C2H6O2S Dimethyl sulfone 13 A2 326 237 -89 1.374
C2H6O2S Dimethyl sulfone 19 B1 396 275 -121 1.438
C2H6O2S Dimethyl sulfone 20 B1 262 182 -80 1.436
C2H6O2S Dimethyl sulfone 27 B2 465 337 -128 1.379
CH3CCl3 Ethane, 1,1,1-trichloro- 6 torsion A2 214 308 94 0.695
C2H4+ Ethylene cation 4 torsion Au 84 -199 -283 -0.423
HCN+ hydrogen cyanide cation 1 Σ 3050 3817 767 0.799
HCN+ hydrogen cyanide cation 2 Σ 1800 2884 1084 0.624
HCN+ hydrogen cyanide cation 3 Π 760 1121 361 0.678
CH2I2 Diiodomethane 3 A1 704 454 -250 1.552
CH2I2 Diiodomethane 4 A1 285 117 -168 2.438
CH2I2 Diiodomethane 9 B2 738 558 -180 1.323
CHONH2 formamide 12 torsion A" 289 467 178 0.619
HNCO Isocyanic acid 4 A' 777 594 -183 1.307
CS2 Carbon disulfide 3 Πu 397 283 -114 1.402
CH3SCH3 Dimethyl sulfide 11 torsion A2 175 126 -49 1.384
CH3SCH3+ dimethyl sulfide cation 15 B1 172 92 -80 1.872
CCl2O Phosgene 2 A1 567 454 -113 1.248
C3F8 perfluoropropane 13 A2 276 202 -74 1.364
CH3COOCH3 methyl acetate 27 torsion A" 110 38 -72 2.901
C2Br4 tetrabromoethene 4 Au 66 50 -16 1.310
C10H8 naphthalene 27 B2g 770 565 -205 1.364
C6H4Cl2 1,2-dichlorobenzene 16 A2 152 118 -34 1.289
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 89 -33 1.376
C6H4O2 parabenzoquinone 30 B3u 109 81 -27 1.338
CH3CH2CH2Br n-propyl bromide 27 torsion A" 133 106 -27 1.257
CH3CH2CH2CH3 Butane 5 Ag 1442 407 -1035 3.543
CH3CH2CH2CH3 Butane 8 Ag 1151 814 -337 1.415
CH3CH2CH2CH3 Butane 30 Bu 1461 2917 1456 0.501
CH3CH2CH2CH3 Butane 35 Bu 964 3007 2043 0.321
C3H6O 2-Propen-1-ol 24 A 188 102 -86 1.846
CH2ClCHO chloroacetaldehyde 15 torsion A 27 82 55 0.330
CH2ClCHO chloroacetaldehyde 9 A' 695 558 -137 1.246
CH2ClCHO chloroacetaldehyde 15 A" 59 135 76 0.437
C5H12 Pentane 23 A2 131 93 -38 1.402
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 torsion A2 193 134 -59 1.435
C3F6 hexafluoropropene 13 A' 289 232 -57 1.246
C3F6 hexafluoropropene 21 A" 60 29 -31 2.102
C4H9N Pyrrolidine 19 A' 299 238 -61 1.258
C4H9N Pyrrolidine 36 A" 65 47 -18 1.390
C4H8O2 1,4-Dioxane 19 Au 288 225 -63 1.281
CH3NHCH3 Dimethylamine 24 torsion A" 257 204 -53 1.261
CH3NHCH3 Dimethylamine 24 torsion A" 257 204 -53 1.261
C2Cl4 Tetrachloroethylene 4 Au 110 85 -25 1.292
C2Cl4 Tetrachloroethylene 7 B2g 512 394 -118 1.300
C5H8 Cyclopentene 18 torsion A' 254 87 -167 2.926
C6H12N2 Triethylenediamine 36 E" 322 145 -177 2.227
C4H4Se selenophene 11 A2 535 426 -109 1.257
C2H4O3 trioxolane124 21 B 193 146 -47 1.318
N3P3 1,3,5,2,4,6-Triazatriphosphorine 6 E' 718 463 -255 1.552
CH2NN diazomethane 6 B1 406 50 -356 8.097
COFCl Carbonic chloride fluoride 2 A' 1095 875 -220 1.252
COFCl Carbonic chloride fluoride 3 A' 776 621 -155 1.251
CF2O Carbonic difluoride 5 B2 1249 992 -257 1.259
C6F6 hexafluorobenzene 7 B2g 719 242 -477 2.972
C6F6 hexafluorobenzene 8 B2g 205 -146 -351 -1.404
SiC silicon monocarbide 1 Σ 953 755 -199 1.263
CH3CHFCH3 2-Fluoropropane 27 A" 243 184 -59 1.319
C4H6O2 2,3-Butanedione 21 torsion Bg 240 104 -136 2.303
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 922 -469 1.508
C5H12 Propane, 2,2-dimethyl- 4 A2 198 148 -50 1.334
C2H3NO3 Oxamic acid 3 A' 2600 3464 864 0.751
C2H3NO3 Oxamic acid 15 A' 328 253 -75 1.299
C2H3NO3 Oxamic acid 16 A" 984 755 -229 1.304
C2H3NO3 Oxamic acid 17 A" 815 625 -190 1.304
C2H3NO3 Oxamic acid 18 A" 745 587 -158 1.269
C2H3NO3 Oxamic acid 21 A" 162 63 -99 2.582
C3H6O Oxetane 7 A1 1018 791 -227 1.286
C3H6O Oxetane 8 A1 908 728 -180 1.247
C3H6O Oxetane 18 B1 90 37 -53 2.438
C3H6O Oxetane 23 B2 1228 935 -293 1.314
C3O2 Carbon suboxide 7 Πu 61 112 51 0.544
HCNO fulminic acid 5 torsion Π 224 -345 -569 -0.650
CH3OC2H5 Ethane, methoxy- 29 A" 248 189 -59 1.315
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 651 -2428 4.730
C5H8 1,4-Pentadiene 16 A 137 278 141 0.494
C5H8 1,4-Pentadiene 17 torsion A 102 73 -29 1.398
C5H8 1,4-Pentadiene 17 torsion A 102 73 -29 1.398
P(CH3)3 trimethylphosphine 22 E 259 160 -99 1.619
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 181 -46 1.255
CH3SSCH3 Disulfide, dimethyl 10 A 509 399 -110 1.275
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 69 -48 1.689
C6H6 Benzvalene 10 A1 996 763 -233 1.305
CH3PHCH3 dimethylphosphine 24 A" 184 133 -51 1.386
H2CS- thioformaldehyde anion 4 B1 450 239 -211 1.882
CH2CHSH Ethenethiol 13 A" 972 760 -212 1.278
C4N2 2-Butynedinitrile 3 Σg 692 551 -141 1.256
CaO Calcium monoxide 1 Σ 723 508 -214 1.421
GeO2 Germanium dioxide 3 Πu 196 151 -44 1.295
LiOH lithium hydroxide 3 Π 257 484 227 0.530
SiF2 Silicon difluoride 2 A1 278 223 -56 1.249
SiF2+ Silicon difluoride cation 2 A1 350 250 -100 1.399
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 327 -129 1.396
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 104 -67 1.643
CCl2 dichloromethylene 2 A1 335 269 -66 1.245
CCl2 dichloromethylene 3 B2 758 580 -178 1.307
CFCl chlorofluoromethylene 3 A' 447 355 -92 1.261
CFCl2 dichlorofluoromethyl radical 2 A' 747 549 -198 1.360
FCO Carbonyl fluoride 1 A' 1862 2576 715 0.723
FCO Carbonyl fluoride 2 A' 1026 790 -236 1.299
FCO+ Carbonyl fluoride cation 3 Π 650 491 -159 1.323
CH2NH+ Methanimine cation 4 A' 1370 1773 403 0.773
HCCl Chloromethylene 3 A' 812 640 -171 1.267
C2H Ethynyl radical 3 torsion Π 372 816 445 0.455
CH3OO methylperoxy radical 12 torsion A" 170 115 -55 1.482
CNN Diazocarbene 3 Π 396 318 -78 1.245
SF6 Sulfur Hexafluoride 1 A1g 774 510 -263 1.516
SF6 Sulfur Hexafluoride 2 Eg 642 492 -150 1.304
SF6 Sulfur Hexafluoride 3 T1u 948 702 -245 1.349
SF6 Sulfur Hexafluoride 4 T1u 616 375 -240 1.641
SF6 Sulfur Hexafluoride 5 T2g 525 324 -201 1.622
SF6 Sulfur Hexafluoride 6 T2u 347 210 -137 1.652
CH2OH Hydroxymethyl radical 9 torsion A 234 421 187 0.556
HCO Formyl radical 1 A' 2434 3403 969 0.715
HCO Formyl radical 2 A' 1868 2299 431 0.812
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 847 -289 1.340
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 121 -143 2.178
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 86 -272 4.167
HCCN cyanomethylene 2 Σ 1735 1310 -425 1.324
HCCN cyanomethylene 5 Π 129 -420 -549 -0.307
SO2F2 Sulfuryl fluoride 2 A1 848 557 -291 1.523
SO2F2 Sulfuryl fluoride 3 A1 544 362 -182 1.503
SO2F2 Sulfuryl fluoride 4 A1 385 219 -166 1.760
SO2F2 Sulfuryl fluoride 5 A2 388 231 -157 1.683
SO2F2 Sulfuryl fluoride 6 B1 885 575 -310 1.540
SO2F2 Sulfuryl fluoride 7 B1 539 325 -214 1.658
SO2F2 Sulfuryl fluoride 8 B2 1502 1189 -313 1.264
SO2F2 Sulfuryl fluoride 9 B2 553 346 -207 1.597
HNCS Isothiocyanic acid 4 A' 615 457 -158 1.346
HNCS Isothiocyanic acid 6 A" 539 419 -120 1.286
CH3SO2NH2 methanesulfonamide 10 A' 778 609 -169 1.277
CH3SO2NH2 methanesulfonamide 11 A' 689 518 -171 1.331
CH3SO2NH2 methanesulfonamide 12 A' 533 379 -154 1.407
CH3SO2NH2 methanesulfonamide 13 A' 493 342 -151 1.440
CH3SO2NH2 methanesulfonamide 14 A' 318 232 -86 1.373
CH3SO2NH2 methanesulfonamide 21 A" 429 306 -123 1.403
NF2 Difluoroamino radical 3 B2 942 1346 403 0.700
CF Fluoromethylidyne 1 Σ 1286 1026 -260 1.253
CCl carbon monochloride 1 Σ 866 671 -196 1.292
CBr2 dibromomethylene 3 B2 660 531 -129 1.243
SCSe Carbon sulfide selenide 3 Π 355 278 -77 1.278
C4H6 Methylenecyclopropane 17 B1 360 263 -97 1.369
CH2Cl chloromethyl radical 4 B1 402 -244 -646 -1.650
HNC+ hydrogen isocyanide cation 3 Π 578 891 313 0.648
TeO2 Tellurium Dioxide 1 A1 823 237 -586 3.471
SeO2 Selenium dioxide 2 A1 373 295 -77 1.261
SO2 Sulfur dioxide 1 A1 1151 905 -246 1.272
SO2 Sulfur dioxide 2 A1 518 393 -125 1.319
SO3 Sulfur trioxide 1 A1' 1065 844 -221 1.262
SO3 Sulfur trioxide 2 A2" 498 299 -199 1.665
SO3 Sulfur trioxide 4 E' 530 373 -157 1.421
HClO4 perchloric acid 2 A' 1307 863 -444 1.515
HClO4 perchloric acid 3 A' 1180 715 -465 1.651
HClO4 perchloric acid 4 A' 1038 656 -382 1.582
HClO4 perchloric acid 5 A' 711 414 -297 1.717
HClO4 perchloric acid 6 A' 569 336 -233 1.694
HClO4 perchloric acid 7 A' 548 271 -277 2.025
HClO4 perchloric acid 8 A' 405 198 -207 2.046
HClO4 perchloric acid 9 A" 1242 667 -575 1.861
HClO4 perchloric acid 10 A" 576 346 -230 1.666
HClO4 perchloric acid 11 A" 408 212 -196 1.921
HClO4 perchloric acid 12 A" 191 131 -60 1.462
ClFO3 Perchloryl fluoride 1 A1 1061 812 -249 1.306
ClFO3 Perchloryl fluoride 2 A1 715 350 -365 2.040
ClFO3 Perchloryl fluoride 3 A1 549 140 -409 3.910
ClFO3 Perchloryl fluoride 4 E 1315 778 -537 1.690
ClFO3 Perchloryl fluoride 5 E 589 334 -255 1.762
ClFO3 Perchloryl fluoride 6 E 405 157 -248 2.577
SiO2 silicon dioxide 3 Πu 273 181 -92 1.508
BF3+ boron trifluoride cation 5 B2 1791 2861 1070 0.626
PF5 Phosphorus pentafluoride 1 A1' 816 625 -191 1.305
PF5 Phosphorus pentafluoride 4 A2" 575 432 -143 1.330
PF5 Phosphorus pentafluoride 6 E' 533 397 -136 1.343
PF5 Phosphorus pentafluoride 7 torsion E' 174 135 -39 1.286
PF5 Phosphorus pentafluoride 8 E" 520 377 -143 1.379
NH3 Ammonia 2 torsion A1 950 646 -304 1.470
H2SO4 Sulfuric acid 4 A 831 552 -280 1.506
H2SO4 Sulfuric acid 5 A 548 376 -172 1.459
H2SO4 Sulfuric acid 6 A 422 331 -91 1.274
H2SO4 Sulfuric acid 7 A 379 257 -121 1.471
H2SO4 Sulfuric acid 10 B 1452 1154 -299 1.259
H2SO4 Sulfuric acid 12 B 882 592 -290 1.489
H2SO4 Sulfuric acid 13 B 558 355 -203 1.572
H2SO4 Sulfuric acid 14 B 506 338 -168 1.498
H2SO4 Sulfuric acid 15 torsion B 288 188 -99 1.529
H2SO4 Sulfuric acid 15 torsion B 288 188 -99 1.529
SOCl2 thionyl chloride 2 A' 492 318 -174 1.546
SOCl2 thionyl chloride 3 A' 344 223 -121 1.542
SOCl2 thionyl chloride 4 A' 194 90 -104 2.146
SOCl2 thionyl chloride 5 A" 455 318 -137 1.433
SOCl2 thionyl chloride 6 A" 284 190 -94 1.494
PCl3 Phosphorus trichloride 1 A1 504 388 -116 1.301
PCl3 Phosphorus trichloride 2 A1 252 185 -67 1.363
PCl3 Phosphorus trichloride 4 E 198 135 -63 1.468
H2O2 Hydrogen peroxide 4 torsion A 371 45 -326 8.271
N2 Nitrogen diatomic 1 Σg 2330 1768 -562 1.318
O2 Oxygen diatomic 1 Σg 1556 929 -627 1.675
O2+ diatomic oxygen cation 1 Σg 1873 523 -1350 3.584
Cl2 Chlorine diatomic 1 Σg 554 439 -116 1.263
HNO2 Nitrous acid 2 A' 1700 1322 -377 1.285
HNO2 Nitrous acid 5 A' 596 476 -120 1.251
HN3 hydrogen azide 4 A' 1151 903 -248 1.275
HN3 hydrogen azide 6 A" 607 458 -149 1.326
HN3+ Hydrazoic acid cation 2 A' 1850 3116 1266 0.594
HN3+ Hydrazoic acid cation 4 A' 850 511 -339 1.663
MgF2 Magnesium fluoride 3 Πu 165 132 -33 1.255
F2O Difluorine monoxide 2 A1 461 361 -100 1.276
F2SO Thionyl Fluoride 2 A' 808 533 -276 1.518
F2SO Thionyl Fluoride 3 A' 530 346 -185 1.535
F2SO Thionyl Fluoride 4 A' 378 192 -186 1.968
F2SO Thionyl Fluoride 5 A" 747 488 -259 1.532
F2SO Thionyl Fluoride 6 A" 393 263 -129 1.492
FOOF Perfluoroperoxide 1 A 1210 747 -463 1.619
NF3 Nitrogen trifluoride 2 A1 647 508 -139 1.275
NF3 Nitrogen trifluoride 4 E 492 381 -111 1.291
PF3 Phosphorus trifluoride 2 A1 487 366 -121 1.331
PF3 Phosphorus trifluoride 4 E 344 266 -78 1.291
SF4 Sulfur tetrafluoride 1 A1 892 652 -239 1.367
SF4 Sulfur tetrafluoride 2 A1 558 446 -112 1.250
SF4 Sulfur tetrafluoride 3 A1 532 355 -177 1.498
SF4 Sulfur tetrafluoride 4 A1 228 92 -136 2.481
SF4 Sulfur tetrafluoride 6 B1 865 655 -210 1.321
SF4 Sulfur tetrafluoride 7 B1 353 250 -103 1.413
SF4 Sulfur tetrafluoride 9 B2 475 367 -108 1.293
SiF4 Silicon tetrafluoride 2 E 268 211 -57 1.268
IF5 pentafluoroiodine 1 A1 710 553 -157 1.283
IF5 pentafluoroiodine 3 A1 318 250 -68 1.273
IF5 pentafluoroiodine 4 B1 276 211 -65 1.306
IF5 pentafluoroiodine 9 E 189 149 -40 1.267
SeF6 Selenium hexafluoride 1 A1g 707 533 -174 1.327
SeF6 Selenium hexafluoride 3 T1u 780 622 -158 1.253
SeF6 Selenium hexafluoride 4 T1u 437 317 -120 1.377
SeF6 Selenium hexafluoride 5 T2g 405 297 -108 1.366
SeF6 Selenium hexafluoride 6 T2u 264 192 -72 1.373
AsF5 Arsenic pentafluoride 1 A1' 734 587 -147 1.250
MgCl2 Magnesium dichloride 3 Πu 110 86 -24 1.273
BrF3 Bromine trifluoride 1 A1 675 540 -135 1.249
BrF3 Bromine trifluoride 2 A1 552 436 -116 1.266
BrF3 Bromine trifluoride 3 A1 242 160 -82 1.513
BrF3 Bromine trifluoride 4 B1 242 195 -47 1.243
BrF3 Bromine trifluoride 6 B2 350 263 -87 1.329
HSO3F Fluorosulfonic acid 2 A 1486 1177 -309 1.262
HSO3F Fluorosulfonic acid 5 A 896 591 -305 1.517
HSO3F Fluorosulfonic acid 6 A 823 499 -324 1.650
HSO3F Fluorosulfonic acid 7 A 562 381 -181 1.475
HSO3F Fluorosulfonic acid 8 A 551 352 -199 1.566
HSO3F Fluorosulfonic acid 9 A 518 320 -198 1.618
HSO3F Fluorosulfonic acid 10 A 409 252 -157 1.626
HSO3F Fluorosulfonic acid 11 A 390 231 -159 1.686
HSO3F Fluorosulfonic acid 12 A 266 46 -220 5.754
FNO Nitrosyl fluoride 3 A' 520 406 -114 1.282
FNO3 Fluorine nitrate 5 A' 633 423 -210 1.497
FNO3 Fluorine nitrate 6 A' 455 287 -168 1.587
FNO3 Fluorine nitrate 7 A' 303 194 -109 1.559
FNO3 Fluorine nitrate 8 A" 709 522 -187 1.359
FNO3 Fluorine nitrate 9 torsion A" 152 97 -55 1.564
BrF5 bromine pentafluoride 1 A1 683 488 -195 1.400
BrF5 bromine pentafluoride 2 A1 587 408 -179 1.437
BrF5 bromine pentafluoride 3 A1 369 249 -120 1.481
BrF5 bromine pentafluoride 4 B1 312 218 -94 1.434
BrF5 bromine pentafluoride 5 B2 535 410 -125 1.306
BrF5 bromine pentafluoride 8 E 415 279 -136 1.486
BrF5 bromine pentafluoride 9 E 237 171 -66 1.385
CaBr2 Calcium dibromide 3 Πu 72 39 -33 1.847
PBr3 Phosphorus tribromide 1 A1 380 293 -87 1.297
PBr3 Phosphorus tribromide 2 A1 162 123 -39 1.319
PBr3 Phosphorus tribromide 3 E 400 308 -92 1.299
PBr3 Phosphorus tribromide 4 E 116 88 -28 1.323
SiBr4 Silicon tetrabromide 1 A1 249 199 -50 1.252
ClF3 Chlorine trifluoride 1 A1 752 586 -166 1.283
ClF3 Chlorine trifluoride 2 A1 529 263 -266 2.013
ClF3 Chlorine trifluoride 3 A1 328 83 -245 3.944
ClF3 Chlorine trifluoride 4 B1 328 190 -138 1.730
ClF3 Chlorine trifluoride 6 B2 442 225 -217 1.965
HOCl+ hypochlorous acid cation 3 A' 830 448 -382 1.852
Cl2O Dichlorine monoxide 1 A1 639 480 -159 1.330
Cl2O Dichlorine monoxide 2 A1 296 230 -66 1.289
SO2Cl2 Sulfuryl chloride 2 A1 577 421 -156 1.372
SO2Cl2 Sulfuryl chloride 3 A1 408 220 -188 1.858
SO2Cl2 Sulfuryl chloride 4 A1 218 104 -114 2.094
SO2Cl2 Sulfuryl chloride 5 A2 282 153 -129 1.842
SO2Cl2 Sulfuryl chloride 6 B1 586 389 -197 1.506
SO2Cl2 Sulfuryl chloride 7 B1 388 216 -172 1.799
SO2Cl2 Sulfuryl chloride 9 B2 362 211 -151 1.716
BrOCl Bromine hypochlorite 2 A' 560 446 -113 1.253
N2O Nitrous oxide 2 Σ 1285 1033 -252 1.244
N2O Nitrous oxide 3 Π 589 453 -136 1.300
ClSSCl Disulfur dichloride 1 A 546 390 -156 1.400
ClSSCl Disulfur dichloride 2 A 466 362 -104 1.289
ClSSCl Disulfur dichloride 3 A 202 138 -64 1.468
ClSSCl Disulfur dichloride 4 torsion A 95 63 -32 1.504
ClSSCl Disulfur dichloride 6 B 244 167 -77 1.460
NCl3 nitrogen trichloride 1 A1 538 426 -112 1.262
NCl3 nitrogen trichloride 2 A1 349 278 -71 1.254
NCl3 nitrogen trichloride 4 E 257 202 -55 1.275
Cl3PO Phosphoryl chloride 2 A1 481 327 -154 1.469
Cl3PO Phosphoryl chloride 3 A1 266 184 -82 1.445
Cl3PO Phosphoryl chloride 4 E 590 426 -164 1.386
Cl3PO Phosphoryl chloride 5 E 333 242 -91 1.376
Cl3PO Phosphoryl chloride 6 E 187 128 -59 1.458
SiCl4 Silane, tetrachloro- 1 A1 424 339 -85 1.252
PCl5 Phosphorus pentachloride 1 A1' 394 278 -116 1.419
PCl5 Phosphorus pentachloride 4 A2" 299 218 -81 1.370
PCl5 Phosphorus pentachloride 5 E' 592 430 -162 1.377
PCl5 Phosphorus pentachloride 6 E' 273 192 -81 1.425
PCl5 Phosphorus pentachloride 7 E' 100 64 -36 1.566
PCl5 Phosphorus pentachloride 8 E" 282 185 -97 1.527
O3 Ozone 3 B2 1042 3057 2015 0.341
GeCl4 Germanium Tetrachloride 2 E 134 107 -27 1.253
OClO- Chlorine dioxide anion 1 A1 790 555 -235 1.424
OClO- Chlorine dioxide anion 2 A1 418 243 -175 1.717
OClO- Chlorine dioxide anion 3 B2 823 657 -166 1.252
OClO Chlorine dioxide 1 A1 946 709 -236 1.333
OClO Chlorine dioxide 2 A1 448 314 -134 1.425
OClO Chlorine dioxide 3 B2 1110 533 -577 2.084
GeCl2 Germanium dichloride 2 A1 160 126 -34 1.266
SiO Silicon monoxide 1 Σ 1230 989 -241 1.244
NO Nitric oxide 1 Σ 1876 4482 2606 0.419
NO+ nitric oxide cation 1 Σ 2344 1564 -780 1.499
NO2 Nitrogen dioxide 3 B2 1618 2615 997 0.619
NO2+ Nitrogen dioxide cation 1 Σg 1397 1123 -273 1.243
NO2+ Nitrogen dioxide cation 3 Πu 639 472 -167 1.354
NHF2 difluoramine 4 A' 500 400 -100 1.251
S8 Octasulfur 1 A1 475 351 -124 1.355
S8 Octasulfur 2 A1 218 148 -70 1.472
S8 Octasulfur 4 B2 243 176 -67 1.382
S8 Octasulfur 5 E1 471 352 -119 1.339
S8 Octasulfur 6 E1 191 134 -57 1.424
S8 Octasulfur 7 E2 475 367 -108 1.293
S8 Octasulfur 8 E2 152 110 -42 1.379
S8 Octasulfur 11 E3 248 174 -74 1.422
N2O4 Dinitrogen tetroxide 3 Ag 265 185 -80 1.430
N2O4 Dinitrogen tetroxide 7 B2g 657 505 -152 1.302
N2O4 Dinitrogen tetroxide 9 B2u 265 120 -145 2.213
N2O4 Dinitrogen tetroxide 11 B3g 480 356 -124 1.348
N2O4 Dinitrogen tetroxide 12 B3u 425 316 -109 1.347
N2O3 Dinitrogen trioxide 5 A' 627 442 -185 1.419
N2O3 Dinitrogen trioxide 7 A' 205 79 -126 2.596
N2O3 Dinitrogen trioxide 8 A" 414 331 -83 1.250
N2O3 Dinitrogen trioxide 9 torsion A" 63 168 105 0.376
SCl2 Sulfur dichloride 1 A1 525 399 -126 1.315
SCl2 Sulfur dichloride 2 A1 208 141 -67 1.480
SCl2 Sulfur dichloride 3 B2 535 414 -121 1.294
SF5 Sulfur pentafluoride 3 A1 554 320 -234 1.732
SF5 Sulfur pentafluoride 8 E 525 369 -156 1.423
SF5 Sulfur pentafluoride 9 E 387 249 -139 1.558
C3O Tricarbon monoxide 5 Π 109 195 86 0.560
GaO Gallium monoxide 1 Σ 755 541 -214 1.397
NS Mononitrogen monosulfide 1 Σ 1204 738 -466 1.632
NaO2 Sodium superoxide 1 A1 1094 813 -281 1.346
NaO2 Sodium superoxide 3 B2 333 574 241 0.580
VO Vanadium monoxide 1 Σ 1002 2200 1199 0.455
SiC2 Silicon dicarbide 3 B2 196 -273 -470 -0.718
C3 carbon trimer 3 Πu 63 244 181 0.259
C5H5- cylopentadienyl anion 4 A2" 710 559 -151 1.271
C5H5- cylopentadienyl anion 8 E1" 625 422 -203 1.483
LiO2 Lithium dioxide 1 A1 1094 818 -276 1.337
LiO2 Lithium dioxide 3 B2 509 1110 601 0.458
MgOH magnesium hydroxide 3 torsion Π 188 421 233 0.447
PO2 Phosphorus dioxide 3 B2 1328 2373 1045 0.559
P2 Phosphorus diatomic 1 Σg 775 492 -284 1.577
P4 Phosphorus tetramer 1 A1 601 426 -175 1.411
P4 Phosphorus tetramer 2 E 361 244 -116 1.476
P4 Phosphorus tetramer 3 T2 467 312 -154 1.495
AsP Arsenic monophosphide 1 Σ 600 398 -202 1.507
CP Carbon monophosphide 1 Σ 1226 968 -259 1.267
S3- Sulfur trimer anion 3 B2 594 -1247 -1841 -0.477
S3 Sulfur trimer 1 A1 581 439 -142 1.324
S3 Sulfur trimer 2 A1 281 201 -80 1.395
Si2 Silicon diatomic 1 Σg 507 372 -135 1.363
ClNO2 Nitryl chloride 3 A1 364 291 -73 1.251
PI3 Phosphorus triiodide 1 A1 303 236 -67 1.286
PI3 Phosphorus triiodide 2 A1 111 88 -23 1.260
PI3 Phosphorus triiodide 4 E 79 61 -18 1.294
Fe(CO)5 Iron pentacarbonyl 11 E' 645 955 310 0.675
Fe(CO)5 Iron pentacarbonyl 14 E' 105 162 57 0.648
H2S2 Disulfane 3 A 515 403 -112 1.278
H2S2 Disulfane 4 torsion A 417 303 -115 1.380
SeF4 Selenium tetrafluoride 1 A1 747 600 -147 1.245
SeF4 Selenium tetrafluoride 3 A1 361 282 -79 1.279
SeF4 Selenium tetrafluoride 4 A1 156 101 -55 1.548
SeF4 Selenium tetrafluoride 9 B2 409 324 -85 1.263
SiH3Br bromosilane 3 A1 430 342 -88 1.259
SiI4 silicon tetraiodide 1 A1 168 134 -34 1.250
F3PO Phosphoryl fluoride 2 A1 873 675 -198 1.294
F3PO Phosphoryl fluoride 3 A1 472 362 -110 1.302
F3PO Phosphoryl fluoride 4 E 991 789 -202 1.256
F3PO Phosphoryl fluoride 5 E 482 339 -143 1.422
F3PO Phosphoryl fluoride 6 E 336 242 -94 1.391
SiCl2 Dichlorosilylene 1 A1 522 418 -103 1.247
SiCl2 Dichlorosilylene 2 A1 201 155 -45 1.292
HSiBr monobromosilylene 3 A' 413 311 -102 1.328
FSSF Difluorodisulfane 2 A 615 372 -243 1.654
FSSF Difluorodisulfane 3 A 301 187 -114 1.613
FSSF Difluorodisulfane 4 torsion A 183 124 -59 1.470
FSSF Difluorodisulfane 6 B 320 221 -99 1.448
XeF4 Xenon tetrafluoride 5 B2u 216 145 -71 1.492
BF Boron monofluoride 1 Σ 1379 1091 -288 1.264
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1071 -452 1.422
N2F2 Dinitrogen difluoride, (E)- 2 Ag 1018 806 -212 1.264
N2F2 Dinitrogen difluoride, (E)- 3 Ag 603 477 -126 1.265
N2F2 Dinitrogen difluoride, (E)- 4 Au 364 289 -75 1.261
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 337 -86 1.255
SiH2D2 silane-d2 6 B1 2183 1558 -625 1.401
SiH2D2 silane-d2 8 B2 1601 2156 555 0.742
SF5Cl sulfur chloropentafluoride 1 A1 851 633 -219 1.345
SF5Cl sulfur chloropentafluoride 2 A1 705 486 -219 1.451
SF5Cl sulfur chloropentafluoride 3 A1 603 401 -202 1.504
SF5Cl sulfur chloropentafluoride 4 A1 404 266 -137 1.515
SF5Cl sulfur chloropentafluoride 5 B1 504 309 -195 1.633
SF5Cl sulfur chloropentafluoride 6 B2 622 474 -148 1.313
SF5Cl sulfur chloropentafluoride 8 E 909 673 -236 1.350
SF5Cl sulfur chloropentafluoride 9 E 592 353 -240 1.680
SF5Cl sulfur chloropentafluoride 10 E 441 261 -180 1.687
SF5Cl sulfur chloropentafluoride 11 E 273 159 -114 1.717
SF2 sulfur difluoride 1 A1 839 671 -167 1.249
SF2 sulfur difluoride 2 A1 355 254 -101 1.399
HPO Hydrogen phosphorus oxide 2 A' 1188 919 -269 1.293
SO Sulfur monoxide 1 Σ 1054 567 -487 1.858
HSSSH trisulfane 3 A 480 375 -105 1.280
HSSSH trisulfane 3 A' 480 374 -106 1.283
HSSSH trisulfane 5 A' 240 150 -90 1.597
PF2 Phosphorus difluoride 2 A1 366 282 -84 1.297
PF2+ Phosphorus difluoride cation 3 B2 1049 831 -218 1.263
HSiCl Chlorosilylene 3 A' 523 415 -108 1.260
SiCl Clorosilylidyne 1 Σ 531 418 -113 1.270
H3O+ hydronium cation 2 A1 954 537 -417 1.776
SBr2 Sulfur dibromide 1 A1 405 311 -94 1.301
SBr2 Sulfur dibromide 3 B2 418 335 -83 1.248
HNO Nitrosyl hydride 3 A' 1501 1124 -377 1.335
PO Phosphorus monoxide 1 Σ 1220 5345 4125 0.228
AlO Aluminum monoxide 1 Σ 965 714 -251 1.351
SeCl2 Selenium Dichloride 2 A1 153 121 -32 1.269
ClONO2 Chlorine nitrate 4 A' 780 621 -159 1.257
ClONO2 Chlorine nitrate 5 A' 563 391 -173 1.442
ClONO2 Chlorine nitrate 6 A' 434 252 -182 1.722
ClONO2 Chlorine nitrate 7 A' 273 180 -93 1.514
ClONO2 Chlorine nitrate 8 A" 711 536 -176 1.328
ClONO2 Chlorine nitrate 9 torsion A" 124 90 -34 1.382
SiBr Silicon monobromide 1 Σ 421 314 -107 1.343
SiBr+ Silicon monobromide cation 1 Σ 532 420 -112 1.266
GeF Germanium monofluoride 1 Σ 809 567 -242 1.427
ClO Monochlorine monoxide 1 Σ 843 1220 377 0.691
SCN thiocyanato radical 1 Σ 1942 2769 827 0.701
ClOO chloroperoxy radical 1 A' 1443 3302 1859 0.437
ClOO chloroperoxy radical 2 A' 414 1081 668 0.383
ClOO chloroperoxy radical 3 A' 201 433 232 0.465
PN Phosphorus mononitride 1 Σ 1323 843 -480 1.570
B4H10 Tetraborane(10) 11 A1 785 529 -256 1.483
B4H10 Tetraborane(10) 12 A1 559 232 -327 2.406
B4H10 Tetraborane(10) 19 A2 662 413 -249 1.603
FSN Thiazyl fluoride 2 A' 640 404 -236 1.583
FSN Thiazyl fluoride 3 A' 366 187 -179 1.954
BH3PH3 borane phosphine 5 A1 572 385 -187 1.486
AlCN Aluminum monocyanide 3 Π 132 191 59 0.689
B5H9 pentaborane9 13 B1 240 617 377 0.389
B5H9 pentaborane9 16 B2 1036 750 -286 1.381
B5H9 pentaborane9 18 B2 600 405 -195 1.480
B5H9 pentaborane9 22 E 1409 1052 -357 1.339
BCl boron monochloride 1 Σ 829 637 -192 1.302
GeO Germanium monoxide 1 Σ 977 768 -208 1.271
SSO Disulfur monoxide 3 A' 380 294 -86 1.292
OBrO Bromine dioxide radical 3 B2 849 546 -303 1.555
OPCl Phosphorus oxychloride 1 A' 1263 955 -308 1.323
OPCl Phosphorus oxychloride 3 A' 492 223 -269 2.207
BrOBr Bromine oxide 1 A1 533 414 -119 1.288
H3AlO3 Aluminum hydroxide 8 E' 655 471 -184 1.391
AlBr Aluminum monobromide 1 Σ 375 281 -95 1.337
SeBr2 Selenium dibromide 2 A1 105 84 -21 1.249
S2 Sulfur diatomic 1 Σg 720 452 -268 1.594
S2N2 Disulfur dinitride 1 Ag 913 483 -430 1.889
S2N2 Disulfur dinitride 2 Ag 632 377 -255 1.678
S2N2 Disulfur dinitride 4 B2u 790 15092 14302 0.052
S2N2 Disulfur dinitride 5 B3g 898 617 -281 1.456
F3- trifluoride anion 1 Σg 461 361 -100 1.276
H2POH Phosphinous acid 9 A" 375 227 -148 1.651
AsN Arsenic mononitride 1 Σ 1058 592 -466 1.788
H2NN Isodiazene 5 B2 2805 3230 426 0.868
Mg2 Magnesium diatomic 1 Σg 48 18 -30 2.657
Al2 Aluminum diatomic 1 Σg 284 218 -66 1.301
CHFCl Chlorofluoromethyl radical 6 A 540 344 -196 1.569
ClS2 Sulfur chloride 1 A' 662 1270 608 0.521
BrONO2 Bromine nitrate 5 A' 564 384 -180 1.470
BrONO2 Bromine nitrate 8 A" 728 556 -172 1.310
HNB hydrogen nitrogen boron 3 Π 433 622 190 0.695
ZnCH3 Zinc monomethyl 6 E 315 631 316 0.499
NH2NN+ hydrazoic acid, protonated 6 A' 489 247 -242 1.977
H2CNCN cyanamide, methylene 3 A' 2208 2992 784 0.738
ClSO Sulfur chloride oxide 1 A' 1163 764 -399 1.522
H2COO Dioxymethyl radical 6 A' 908 602 -306 1.508
NNS Nitrogen sulfide 1 Σ 2048 1441 -607 1.421
SNO Nitrogen oxide sulfide 3 A' 792 487 -305 1.626
ONNO NO dimer 1 A1 1868 1295 -573 1.442
ONNO NO dimer 2 A1 239 385 145 0.622
ONNO NO dimer 3 A1 135 223 89 0.603
ONNO NO dimer 4 torsion A2 117 238 121 0.492
INO Nitrosyl iodide 2 A' 216 406 190 0.532
INO Nitrosyl iodide 3 A' 470 178 -292 2.641
SSCl2 Thiothionyl chloride 2 A' 403 266 -137 1.513
SSCl2 Thiothionyl chloride 5 A" 377 248 -129 1.518
AlNC Aluminum isocyanide 3 Π 100 200 100 0.499
SFCl Sulfur chloride fluoride 2 A' 552 417 -135 1.324
SFCl Sulfur chloride fluoride 3 A' 277 191 -86 1.450
ClONO chlorine nitrite 2 A' 858 683 -175 1.256
ClONO chlorine nitrite 4 A' 406 280 -126 1.451
ClONO chlorine nitrite 5 A' 270 173 -97 1.561
BrOO Bromine dioxide 1 A' 1487 2890 1403 0.515
BrONO Bromine nitrite 2 A' 836 635 -201 1.316
BrONO Bromine nitrite 4 A' 391 273 -118 1.434
ONONO Nitrosyl nitrite 1 A1 1740 1378 -362 1.263
ONONO Nitrosyl nitrite 2 A1 974 744 -229 1.308
ONONO Nitrosyl nitrite 3 A1 395 308 -87 1.283
ONONO Nitrosyl nitrite 7 B2 1697 1341 -356 1.266
ONONO Nitrosyl nitrite 8 B2 705 553 -152 1.275
ONONO Nitrosyl nitrite 9 B2 380 212 -168 1.791
SiH5+ Silane, protonated 1 A' 3694 4116 422 0.897