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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 B1B95/STO-3G
Calculated values were scaled by 0.883.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 164 51 0.687
C4H10O Ethoxy ethane 12 A1 240 174 -66 1.382
CH3COOH Acetic acid 11 A' 657 458 -199 1.436
CH3COOH Acetic acid 18 torsion A" 93 58 -35 1.603
CH3OH Methyl alcohol 12 torsion A" 200 362 162 0.552
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 243 -90 1.372
C2H6O2S Dimethyl sulfone 8 A1 496 265 -231 1.874
C2H6O2S Dimethyl sulfone 9 A1 294 202 -92 1.458
C2H6O2S Dimethyl sulfone 13 A2 326 182 -144 1.792
C2H6O2S Dimethyl sulfone 19 B1 396 251 -145 1.575
C2H6O2S Dimethyl sulfone 20 B1 262 104 -158 2.523
C2H6O2S Dimethyl sulfone 26 B2 771 514 -257 1.501
C2H6O2S Dimethyl sulfone 27 B2 465 254 -211 1.833
C2Cl6 hexachloroethane 4 A1u 61 44 -17 1.398
C2Cl6 hexachloroethane 12 Eu 169 110 -59 1.532
C2H4+ Ethylene cation 4 torsion Au 84 -300 -384 -0.280
CH2I2 Diiodomethane 3 A1 704 489 -215 1.441
CH2I2 Diiodomethane 4 A1 285 120 -165 2.379
CHONH2 formamide 12 torsion A" 289 -305 -593 -0.948
HNCO Isocyanic acid 6 A" 656 466 -190 1.408
CH3SCH3+ dimethyl sulfide cation 15 B1 172 89 -83 1.933
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 196 -80 1.411
CH3COCl Acetyl Chloride 15 torsion A" 166 113 -53 1.468
CF4 Carbon tetrafluoride 2 E 435 318 -117 1.369
C3F8 perfluoropropane 8 A1 318 228 -90 1.393
C3F8 perfluoropropane 9 A1 151 88 -63 1.718
C3F8 perfluoropropane 13 A2 276 148 -128 1.871
C3F8 perfluoropropane 19 B1 219 130 -89 1.680
C3F8 perfluoropropane 26 B2 337 248 -89 1.360
C3F8 perfluoropropane 27 B2 276 182 -94 1.515
CHClCCl2 Trichloroethylene 9 A' 178 128 -50 1.386
CF2CCl2 difluorodichloroethylene 12 B2 192 133 -59 1.440
C6H5NO2 Nitrobenzene 36 B2 265 165 -100 1.605
C6H4O2 parabenzoquinone 30 B3u 109 76 -33 1.433
CH2BrCH2Br Ethane, 1,2-dibromo- 10 torsion Au 118 63 -55 1.865
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 57 -34 1.584
CH3CH2CH2Br n-propyl bromide 27 torsion A" 133 91 -42 1.460
CH3CH2CH2CH3 Butane 5 Ag 1442 386 -1056 3.735
CH3CH2CH2CH3 Butane 8 Ag 1151 822 -329 1.400
CH3CH2CH2CH3 Butane 30 Bu 1461 2989 1528 0.489
CH3CH2CH2CH3 Butane 34 Bu 1009 3112 2103 0.324
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 88 -35 1.404
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 A 125 85 -40 1.478
C3H6O 2-Propen-1-ol 24 A 188 78 -110 2.410
CH2ClCHO chloroacetaldehyde 15 torsion A 27 63 36 0.427
CH2ClCHO chloroacetaldehyde 10 A' 226 158 -68 1.435
CH2ClCHO chloroacetaldehyde 15 A" 59 114 55 0.516
CHSNH2 thioformamide 12 A" 393 -247 -640 -1.592
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 torsion A2 193 129 -64 1.497
C2F4 Tetrafluoroethylene 7 B2g 508 366 -142 1.390
C2F4 Tetrafluoroethylene 9 B2u 218 154 -64 1.411
C3F6 hexafluoropropene 13 A' 289 193 -96 1.495
C3F6 hexafluoropropene 21 A" 60 17 -43 3.484
CH3CH2CHO Propanal 24 torsion A" 135 85 -50 1.589
C4H8O2 1,4-Dioxane 19 Au 288 201 -87 1.435
CO2 Carbon dioxide 3 Πu 667 443 -224 1.505
C5H8 Cyclopentene 18 torsion A' 254 60 -194 4.244
C2H2O4 Oxalic Acid 7 Ag 405 197 -208 2.059
C2H2O4 Oxalic Acid 8 Au 664 949 285 0.700
KCN Potassium cyanide 3 A' 139 244 105 0.570
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5 A1 173 125 -48 1.382
C4H8 cyclobutane 6 torsion A1 199 100 -99 1.990
C2H4O3 trioxolane124 21 B 193 94 -99 2.055
C2H2N4 sym-tetrazine 5 Au 335 231 -104 1.450
C2H2N4 sym-tetrazine 18 B3u 254 186 -68 1.363
CF2O Carbonic difluoride 4 B1 774 565 -209 1.370
CF3CN Acetonitrile, trifluoro- 8 E 196 142 -54 1.383
CF3CHF2 pentafluoroethane 11 A' 250 172 -78 1.450
CF3CHF2 pentafluoroethane 17 A" 208 138 -70 1.509
CF3CHF2 pentafluoroethane 18 torsion A" 75 19 -56 4.031
CHF2CHF2 1,1,2,2-tetrafluoroethane 9 Au 210 138 -72 1.523
CHF2CHF2 1,1,2,2-tetrafluoroethane 10 Au 82 22 -60 3.710
CH3CHFCH3 2-Fluoropropane 15 A' 262 186 -76 1.408
CH3CHFCH3 2-Fluoropropane 27 A" 243 157 -86 1.549
CH3CF3 Ethane, 1,1,1-trifluoro- 6 torsion A2 225 123 -102 1.830
CHF2CH2F Ethane, 1,1,2-trifluoro 18 A 117 48 -69 2.429
C4H6O2 2,3-Butanedione 21 torsion Bg 240 101 -139 2.373
C4H6O2 2,3-Butanedione 30 Bu 250 176 -74 1.418
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1006 -385 1.383
CH2FCH2CH3 1-Fluoropropane 27 A 141 96 -45 1.464
C3O2 Carbon suboxide 7 Πu 61 116 55 0.524
HCNO fulminic acid 5 torsion Π 224 -289 -513 -0.776
CH3OC2H5 Ethane, methoxy- 29 A" 248 174 -74 1.426
CH3COF Acetyl fluoride 15 torsion A" 123 74 -49 1.664
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 652 -2427 4.725
C5H8 1,4-Pentadiene 16 A 137 262 125 0.522
C5H8 1,4-Pentadiene 17 torsion A 102 69 -33 1.476
C5H8 1,4-Pentadiene 17 torsion A 102 69 -33 1.476
P(CH3)3 trimethylphosphine 22 E 259 162 -97 1.598
CH3NO3 Methyl nitrate 16 A" 758 498 -260 1.521
C2H4F2 1,2-difluoroethane 10 torsion Au 117 68 -49 1.733
C2H4F2 1,2-difluoroethane 10 A 147 96 -51 1.532
C2F2 difluoroacetylene 4 Πg 270 100 -170 2.696
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 torsion A" 138 86 -52 1.600
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 A 128 87 -41 1.474
C5H8O Methyl cyclopropyl ketone 21 A' 246 174 -72 1.415
C5H8O Methyl cyclopropyl ketone 36 A" 61 26 -35 2.344
CH2CHCH2F Allyl Fluoride 14 A' 268 186 -82 1.444
H2CS- thioformaldehyde anion 4 B1 450 -336 -786 -1.338
GaAs Gallium arsenide 1 Σ 209 402 193 0.520
CaO Calcium monoxide 1 Σ 723 504 -219 1.434
GeO2 Germanium dioxide 3 Πu 196 120 -76 1.630
LiOH lithium hydroxide 3 Π 257 655 398 0.392
SiF2+ Silicon difluoride cation 2 A1 350 251 -99 1.394
CF3OH trifluoromethanol 8 A' 440 324 -116 1.360
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 329 -127 1.387
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 117 -54 1.463
FCO+ Carbonyl fluoride cation 3 Π 650 387 -263 1.679
C2H Ethynyl radical 3 torsion Π 372 534 163 0.695
CH3 Methyl radical 2 torsion A2" 606 -224 -831 -2.703
CF3+ Trifluoromethyl cation 2 A2" 809 554 -255 1.461
CNN Diazocarbene 3 Π 396 264 -132 1.497
C4H9N Cyclobutylamine 21 A' 174 105 -69 1.656
SF6 Sulfur Hexafluoride 1 A1g 774 565 -208 1.368
SF6 Sulfur Hexafluoride 4 T1u 616 349 -267 1.765
SF6 Sulfur Hexafluoride 5 T2g 525 290 -235 1.813
SF6 Sulfur Hexafluoride 6 T2u 347 202 -145 1.715
CH2OH Hydroxymethyl radical 9 torsion A 234 494 260 0.473
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 833 -303 1.363
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 137 -127 1.923
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 87 -271 4.126
HCCN cyanomethylene 5 Π 129 238 109 0.542
SO2F2 Sulfuryl fluoride 1 A1 1269 835 -434 1.521
SO2F2 Sulfuryl fluoride 2 A1 848 610 -238 1.390
SO2F2 Sulfuryl fluoride 3 A1 544 260 -284 2.089
SO2F2 Sulfuryl fluoride 4 A1 385 189 -196 2.034
SO2F2 Sulfuryl fluoride 5 A2 388 190 -198 2.045
SO2F2 Sulfuryl fluoride 6 B1 885 650 -235 1.362
SO2F2 Sulfuryl fluoride 7 B1 539 245 -294 2.199
SO2F2 Sulfuryl fluoride 8 B2 1502 950 -552 1.580
SO2F2 Sulfuryl fluoride 9 B2 553 276 -277 2.006
CH3SO2NH2 methanesulfonamide 10 A' 778 568 -210 1.370
CH3SO2NH2 methanesulfonamide 12 A' 533 264 -269 2.017
CH3SO2NH2 methanesulfonamide 13 A' 493 242 -251 2.041
CH3SO2NH2 methanesulfonamide 14 A' 318 189 -129 1.679
CH3SO2NH2 methanesulfonamide 21 A" 429 246 -183 1.744
CH2Cl chloromethyl radical 4 B1 402 -425 -827 -0.947
SO2 Sulfur dioxide 2 A1 518 369 -148 1.402
SO2 Sulfur dioxide 3 B2 1362 963 -399 1.414
SO3 Sulfur trioxide 1 A1' 1065 713 -352 1.494
SO3 Sulfur trioxide 2 A2" 498 159 -339 3.128
SO3 Sulfur trioxide 3 E' 1391 919 -472 1.514
SO3 Sulfur trioxide 4 E' 530 252 -278 2.100
HClO4 perchloric acid 2 A' 1307 910 -397 1.436
HClO4 perchloric acid 3 A' 1180 593 -587 1.990
HClO4 perchloric acid 4 A' 1038 523 -515 1.985
HClO4 perchloric acid 5 A' 711 403 -308 1.764
HClO4 perchloric acid 6 A' 569 175 -394 3.246
HClO4 perchloric acid 7 A' 548 166 -382 3.297
HClO4 perchloric acid 8 A' 405 137 -268 2.955
HClO4 perchloric acid 9 A" 1242 593 -649 2.094
HClO4 perchloric acid 10 A" 576 178 -398 3.241
HClO4 perchloric acid 11 A" 408 136 -272 2.990
HClO4 perchloric acid 12 A" 191 -75 -266 -2.557
ClFO3 Perchloryl fluoride 1 A1 1061 539 -522 1.968
ClFO3 Perchloryl fluoride 2 A1 715 416 -299 1.720
ClFO3 Perchloryl fluoride 3 A1 549 171 -378 3.211
ClFO3 Perchloryl fluoride 4 E 1315 615 -700 2.140
ClFO3 Perchloryl fluoride 5 E 589 178 -411 3.310
ClFO3 Perchloryl fluoride 6 E 405 132 -273 3.063
SiO2 silicon dioxide 3 Πu 273 108 -164 2.515
BF3+ boron trifluoride cation 5 B2 1791 605 -1186 2.960
NaH sodium hydride 1 Σ 1133 1787 654 0.634
PF5 Phosphorus pentafluoride 4 A2" 575 381 -194 1.510
PF5 Phosphorus pentafluoride 6 E' 533 345 -188 1.545
PF5 Phosphorus pentafluoride 7 torsion E' 174 82 -92 2.118
PF5 Phosphorus pentafluoride 8 E" 520 332 -188 1.566
NH3+ ammonia cation 2 A2" 903 644 -259 1.403
H2SO4 Sulfuric acid 3 A 1136 809 -327 1.405
H2SO4 Sulfuric acid 4 A 831 575 -256 1.445
H2SO4 Sulfuric acid 5 A 548 265 -283 2.067
H2SO4 Sulfuric acid 6 A 422 236 -186 1.790
H2SO4 Sulfuric acid 7 A 379 171 -207 2.212
H2SO4 Sulfuric acid 8 A 224 140 -84 1.605
H2SO4 Sulfuric acid 12 B 882 615 -267 1.434
H2SO4 Sulfuric acid 13 B 558 261 -297 2.136
H2SO4 Sulfuric acid 14 B 506 247 -259 2.049
H2SO4 Sulfuric acid 15 torsion B 288 208 -80 1.382
H2SO4 Sulfuric acid 15 torsion B 288 208 -80 1.382
NaF sodium fluoride 1 Σ 529 764 235 0.692
MgH2 magnesium dihydride 2 Σu 1572 2091 519 0.752
HNO3 Nitric acid 6 A' 647 472 -175 1.370
HNO3 Nitric acid 7 A' 579 381 -198 1.520
HNO3 Nitric acid 8 A" 762 505 -257 1.508
SOCl2 thionyl chloride 4 A' 194 121 -73 1.606
H2O2 Hydrogen peroxide 4 torsion A 371 123 -248 3.012
HN3 hydrogen azide 5 A' 534 377 -157 1.416
HN3 hydrogen azide 6 A" 607 427 -180 1.423
HN3+ Hydrazoic acid cation 4 A' 850 600 -250 1.416
F2SO Thionyl Fluoride 1 A' 1335 967 -368 1.381
F2SO Thionyl Fluoride 3 A' 530 346 -184 1.533
F2SO Thionyl Fluoride 4 A' 378 241 -137 1.569
F2SO Thionyl Fluoride 6 A" 393 264 -128 1.484
FOOF Perfluoroperoxide 2 A 630 944 314 0.667
FOOF Perfluoroperoxide 4 torsion A 202 148 -54 1.364
FOOF Perfluoroperoxide 5 B 614 1119 505 0.549
GaF3 Gallium trifluoride 2 A2" 202 134 -68 1.506
GaF3 Gallium trifluoride 3 E' 745 384 -361 1.941
GaF3 Gallium trifluoride 4 E' 192 -281 -473 -0.683
GeF4 Germanium tetrafluoride 3 T2 807 561 -246 1.439
GeF4 Germanium tetrafluoride 4 T2 274 189 -84 1.447
SF4 Sulfur tetrafluoride 3 A1 532 350 -182 1.521
SF4 Sulfur tetrafluoride 4 A1 228 87 -141 2.613
SF4 Sulfur tetrafluoride 9 B2 475 337 -138 1.409
SiF4 Silicon tetrafluoride 2 E 268 195 -73 1.373
SiF4 Silicon tetrafluoride 4 T2 389 279 -110 1.393
IF5 pentafluoroiodine 1 A1 710 505 -205 1.405
IF5 pentafluoroiodine 2 A1 616 447 -169 1.379
IF5 pentafluoroiodine 4 B1 276 173 -103 1.595
IF5 pentafluoroiodine 9 E 189 124 -65 1.527
SeF6 Selenium hexafluoride 4 T1u 437 278 -159 1.570
SeF6 Selenium hexafluoride 5 T2g 405 252 -153 1.609
SeF6 Selenium hexafluoride 6 T2u 264 173 -91 1.529
AlF3 Aluminum trifluoride 2 A2" 297 209 -88 1.418
AsF5 Arsenic pentafluoride 6 E' 372 264 -108 1.407
AsF5 Arsenic pentafluoride 7 E' 123 56 -67 2.212
AsF5 Arsenic pentafluoride 8 E" 386 283 -103 1.364
BrF3 Bromine trifluoride 4 B1 242 166 -76 1.458
HSO3F Fluorosulfonic acid 4 A 1150 819 -331 1.404
HSO3F Fluorosulfonic acid 5 A 896 634 -262 1.414
HSO3F Fluorosulfonic acid 6 A 823 585 -238 1.406
HSO3F Fluorosulfonic acid 7 A 562 261 -301 2.154
HSO3F Fluorosulfonic acid 8 A 551 259 -292 2.129
HSO3F Fluorosulfonic acid 9 A 518 247 -271 2.097
HSO3F Fluorosulfonic acid 10 A 409 235 -174 1.744
HSO3F Fluorosulfonic acid 11 A 390 177 -213 2.207
HSO3F Fluorosulfonic acid 12 A 266 161 -105 1.652
FNO3 Fluorine nitrate 8 A" 709 465 -244 1.524
CaBr2 Calcium dibromide 3 Πu 72 49 -23 1.459
ClF3 Chlorine trifluoride 4 B1 328 184 -144 1.786
ClF3 Chlorine trifluoride 6 B2 442 303 -139 1.458
SO2Cl2 Sulfuryl chloride 1 A1 1205 848 -357 1.421
SO2Cl2 Sulfuryl chloride 2 A1 577 391 -186 1.474
SO2Cl2 Sulfuryl chloride 3 A1 408 240 -168 1.701
SO2Cl2 Sulfuryl chloride 4 A1 218 110 -108 1.984
SO2Cl2 Sulfuryl chloride 5 A2 282 155 -127 1.815
SO2Cl2 Sulfuryl chloride 6 B1 586 401 -185 1.460
SO2Cl2 Sulfuryl chloride 7 B1 388 213 -175 1.820
SO2Cl2 Sulfuryl chloride 8 B2 1434 952 -482 1.507
SO2Cl2 Sulfuryl chloride 9 B2 362 211 -151 1.718
NH2OH hydroxylamine 9 torsion A" 386 206 -180 1.876
HeH+ Helium hydride cation 1 Σ 2911 2153 -758 1.352
N2O Nitrous oxide 3 Π 589 396 -193 1.486
Cl3PO Phosphoryl chloride 3 A1 266 187 -79 1.420
Cl3PO Phosphoryl chloride 5 E 333 225 -108 1.479
Cl3PO Phosphoryl chloride 6 E 187 128 -59 1.458
PCl5 Phosphorus pentachloride 7 E' 100 60 -40 1.665
PCl5 Phosphorus pentachloride 8 E" 282 196 -86 1.438
OClO- Chlorine dioxide anion 1 A1 790 519 -271 1.523
OClO- Chlorine dioxide anion 2 A1 418 161 -257 2.595
OClO- Chlorine dioxide anion 3 B2 823 504 -319 1.632
OClO Chlorine dioxide 1 A1 946 664 -282 1.424
OClO Chlorine dioxide 2 A1 448 222 -226 2.018
OClO Chlorine dioxide 3 B2 1110 654 -456 1.696
NO2+ Nitrogen dioxide cation 3 Πu 639 368 -271 1.737
BCl3+ Boron Trichloride cation 3 E' 1104 673 -431 1.641
N2O4 Dinitrogen tetroxide 6 B1u 755 549 -206 1.375
N2O4 Dinitrogen tetroxide 7 B2g 657 460 -197 1.427
N2O4 Dinitrogen tetroxide 9 B2u 265 76 -189 3.504
N2O4 Dinitrogen tetroxide 12 B3u 425 279 -146 1.522
N2O3 Dinitrogen trioxide 9 torsion A" 63 124 61 0.508
SF5 Sulfur pentafluoride 3 A1 554 332 -222 1.670
SF5 Sulfur pentafluoride 8 E 525 321 -204 1.635
SF5 Sulfur pentafluoride 9 E 387 184 -203 2.105
C3O Tricarbon monoxide 5 Π 109 171 62 0.637
AsSe Arsenic monoselenide 1 Σ 280 422 142 0.663
GaO Gallium monoxide 1 Σ 755 1125 370 0.671
NaO2 Sodium superoxide 2 A1 391 628 237 0.622
NaO2 Sodium superoxide 3 B2 333 510 177 0.652
Li2O dilithium oxide 3 Πu 112 174 62 0.643
GaP Gallium monophosphide 1 Σ 284 412 128 0.688
SiC2 Silicon dicarbide 3 B2 196 -206 -403 -0.952
C3 carbon trimer 3 Πu 63 152 88 0.418
Ga2H6 digallane 13 B2u 760 493 -267 1.543
Ga2H6 digallane 17 B3u 1273 797 -476 1.598
Ga2H6 digallane 18 B3u 671 -831 -1502 -0.807
S3 Sulfur trimer 2 A1 281 587 306 0.479
NI3 Nitrogen triiodide 1 A1 279 405 126 0.689
NI3 Nitrogen triiodide 3 E 354 555 201 0.638
ClNO2 Nitryl chloride 4 B1 652 464 -188 1.405
P2H4 Diphosphine 7 A 169 109 -60 1.550
SeF4 Selenium tetrafluoride 3 A1 361 262 -99 1.380
SeF4 Selenium tetrafluoride 4 A1 156 92 -64 1.687
SeF4 Selenium tetrafluoride 9 B2 409 281 -128 1.456
F3PO Phosphoryl fluoride 3 A1 472 305 -167 1.546
F3PO Phosphoryl fluoride 5 E 482 265 -217 1.817
F3PO Phosphoryl fluoride 6 E 336 197 -139 1.704
FSSF Difluorodisulfane 3 A 301 220 -81 1.370
FSSF Difluorodisulfane 4 torsion A 183 118 -65 1.545
XeF2 Xenon difluoride 1 Σg 517 305 -211 1.691
XeF2 Xenon difluoride 3 Πu 213 115 -98 1.853
XeF4 Xenon tetrafluoride 1 A1g 554 294 -260 1.883
XeF4 Xenon tetrafluoride 2 A2u 291 138 -153 2.102
XeF4 Xenon tetrafluoride 3 B1g 524 258 -266 2.028
XeF4 Xenon tetrafluoride 4 B2g 218 76 -142 2.863
XeF4 Xenon tetrafluoride 5 B2u 216 97 -119 2.229
XeF4 Xenon tetrafluoride 6 Eu 586 421 -165 1.391
XeF4 Xenon tetrafluoride 7 Eu 161 -61 -222 -2.631
KrF2 Krypton difluoride 3 Πu 235 145 -90 1.616
TiH Titanium monohydride 1 Σ 1385 1788 402 0.775
SiH2D2 silane-d2 8 B2 1601 2435 834 0.657
SF5Cl sulfur chloropentafluoride 3 A1 603 395 -208 1.526
SF5Cl sulfur chloropentafluoride 4 A1 404 285 -119 1.417
SF5Cl sulfur chloropentafluoride 5 B1 504 293 -211 1.718
SF5Cl sulfur chloropentafluoride 9 E 592 338 -254 1.750
SF5Cl sulfur chloropentafluoride 10 E 441 259 -182 1.703
SF5Cl sulfur chloropentafluoride 11 E 273 159 -114 1.721
H3PO Phosphine oxide 6 E 853 595 -258 1.434
GaF Gallium monofluoride 1 Σ 616 1022 406 0.603
MgH+ magnesium monohydride cation 1 Σ 1635 2082 447 0.785
C2H4O4 Formic acid dimer 2 Ag 2949 1962 -987 1.503
C2H4O4 Formic acid dimer 9 Ag 137 216 79 0.635
C2H4O4 Formic acid dimer 24 Bu 268 582 314 0.461
ClONO2 Chlorine nitrate 7 A' 273 191 -82 1.431
ClONO2 Chlorine nitrate 8 A" 711 479 -232 1.485
NH4 Ammonium radical 2 E 1581 879 -702 1.799
ClOO chloroperoxy radical 3 A' 201 320 119 0.629
B4H10 Tetraborane(10) 11 A1 785 539 -246 1.458
B4H10 Tetraborane(10) 12 A1 559 212 -347 2.642
B4H10 Tetraborane(10) 19 A2 662 377 -285 1.757
B4H10 Tetraborane(10) 36 B2 236 366 130 0.644
B5H9 pentaborane9 13 B1 240 605 365 0.397
B5H9 pentaborane9 18 B2 600 420 -180 1.428
AlP Aluminum monophosphide 1 Σ 470 711 241 0.661
AlP Aluminum monophosphide 1 Σ 379 573 194 0.661
OBrO Bromine dioxide radical 2 A1 312 208 -104 1.499
OBrO Bromine dioxide radical 3 B2 849 600 -249 1.415
OPCl Phosphorus oxychloride 2 A' 308 465 157 0.662
OPCl Phosphorus oxychloride 3 A' 492 280 -212 1.758
S2N2 Disulfur dinitride 6 B3u 474 295 -179 1.607
H2OH2O water dimer 6 A' 311 545 234 0.570
H2OH2O water dimer 7 A' 143 339 196 0.422
H2OH2O water dimer 8 A' 103 290 187 0.356
H2OH2O water dimer 10 A" 523 817 294 0.640
H2OH2O water dimer 11 A" 108 336 228 0.321
Na2 Sodium diatomic 1 Σg 158 427 270 0.369
F3- trifluoride anion 2 Σu 550 803 253 0.685
H2POH Phosphinous acid 9 A" 375 157 -218 2.386
Mg2 Magnesium diatomic 1 Σg 48 261 213 0.184
ClOF3 Chlorine trifluoride oxide 1 A' 1222 648 -574 1.884
ClOF3 Chlorine trifluoride oxide 2 A' 694 486 -208 1.428
ClOF3 Chlorine trifluoride oxide 4 A' 482 237 -245 2.038
ClOF3 Chlorine trifluoride oxide 5 A' 319 206 -113 1.547
ClOF3 Chlorine trifluoride oxide 6 A' 224 77 -147 2.921
ClOF3 Chlorine trifluoride oxide 8 A" 499 255 -244 1.955
ClOF3 Chlorine trifluoride oxide 9 A" 412 242 -170 1.703
Al2 Aluminum diatomic 1 Σg 284 433 149 0.656
CHFCl Chlorofluoromethyl radical 6 A 540 346 -194 1.562
BrONO2 Bromine nitrate 8 A" 728 481 -247 1.514
NH2NN+ hydrazoic acid, protonated 6 A' 489 338 -151 1.446
H2CNCN cyanamide, methylene 3 A' 2208 2959 751 0.746
H2CNCN cyanamide, methylene 4 A' 1621 2074 453 0.781
C2H3NO Nitrosoethylene 11 A' 490 274 -216 1.786
H2COO Dioxymethyl radical 8 A" 848 601 -247 1.410
SNO Nitrogen oxide sulfide 3 A' 792 427 -365 1.855
ONNO NO dimer 2 A1 239 538 298 0.445
ONNO NO dimer 3 A1 135 262 128 0.513
ONNO NO dimer 6 B2 429 671 242 0.640
INO Nitrosyl iodide 2 A' 216 530 314 0.407
INO Nitrosyl iodide 3 A' 470 288 -182 1.631
HOSH hydrogen thioperoxide 6 A 445 306 -139 1.453
ClONO chlorine nitrite 4 A' 406 605 199 0.671
ZnCN Zinc monocyanide 3 Π 212 418 206 0.507
HSO3 Hydroxysulfonyl radical 3 A 1296 904 -392 1.434
HSO3 Hydroxysulfonyl radical 4 A 1097 648 -449 1.693
HSO3 Hydroxysulfonyl radical 5 A 759 516 -244 1.472
ZnCH2 Zinc methylene 3 A1 514 757 243 0.678
ZnCH2 Zinc methylene 6 B2 544 357 -187 1.524
ONONO Nitrosyl nitrite 9 B2 380 580 200 0.655
NSO sulfinyl amidogen 1 A' 1202 850 -352 1.415
NSO sulfinyl amidogen 2 A' 1010 666 -344 1.516