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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 mPW1PW91/STO-3G
Calculated values were scaled by 0.8789.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 163 50 0.692
CH3COOH Acetic acid 11 A' 657 462 -195 1.422
CH3COOH Acetic acid 18 torsion A" 93 57 -36 1.646
CH3OH Methyl alcohol 12 torsion A" 200 359 159 0.558
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 243 -90 1.371
C2H6O2S Dimethyl sulfone 6 A1 1013 734 -279 1.380
C2H6O2S Dimethyl sulfone 8 A1 496 263 -233 1.884
C2H6O2S Dimethyl sulfone 9 A1 294 202 -92 1.452
C2H6O2S Dimethyl sulfone 13 A2 326 183 -143 1.783
C2H6O2S Dimethyl sulfone 19 B1 396 252 -144 1.570
C2H6O2S Dimethyl sulfone 20 B1 262 97 -165 2.708
C2H6O2S Dimethyl sulfone 26 B2 771 527 -244 1.463
C2H6O2S Dimethyl sulfone 27 B2 465 253 -212 1.838
C2H4+ Ethylene cation 4 torsion Au 84 -238 -322 -0.354
CH2I2 Diiodomethane 3 A1 704 487 -217 1.445
CH2I2 Diiodomethane 4 A1 285 120 -165 2.376
CHONH2 formamide 12 torsion A" 289 -324 -613 -0.891
HNCO Isocyanic acid 6 A" 656 466 -190 1.407
CH3SCH3+ dimethyl sulfide cation 15 B1 172 90 -82 1.911
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 196 -80 1.409
CH3COCl Acetyl Chloride 15 torsion A" 166 116 -50 1.432
C3F8 perfluoropropane 8 A1 318 233 -85 1.366
C3F8 perfluoropropane 9 A1 151 94 -57 1.606
C3F8 perfluoropropane 13 A2 276 149 -127 1.853
C3F8 perfluoropropane 19 B1 219 135 -84 1.626
C3F8 perfluoropropane 27 B2 276 184 -92 1.500
CH3COOCH3 methyl acetate 26 torsion A" 136 97 -39 1.397
CH3COOCH3 methyl acetate 27 torsion A" 110 44 -66 2.522
CF2CCl2 difluorodichloroethylene 12 B2 192 136 -56 1.413
C6H5NO2 Nitrobenzene 36 B2 265 163 -102 1.630
C6H4O2 parabenzoquinone 30 B3u 109 77 -31 1.403
CH2BrCH2Br Ethane, 1,2-dibromo- 10 torsion Au 118 84 -34 1.411
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 65 -26 1.407
CH3CH2CH2Br n-propyl bromide 27 torsion A" 133 96 -37 1.390
CH3CH2CH2CH3 Butane 5 Ag 1442 389 -1053 3.703
CH3CH2CH2CH3 Butane 8 Ag 1151 822 -329 1.400
CH3CH2CH2CH3 Butane 30 Bu 1461 2981 1520 0.490
CH3CH2CH2CH3 Butane 34 Bu 1009 3104 2095 0.325
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 88 -35 1.403
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 A 125 84 -41 1.484
C3H6O 2-Propen-1-ol 24 A 188 78 -110 2.422
CH2ClCHO chloroacetaldehyde 15 torsion A 27 63 36 0.426
CH2ClCHO chloroacetaldehyde 15 A" 59 108 49 0.546
CH3OCHO methyl formate 18 torsion A" 130 89 -41 1.459
CHSNH2 thioformamide 12 A" 393 -275 -668 -1.430
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 torsion A2 193 128 -65 1.510
C2F4 Tetrafluoroethylene 7 B2g 508 368 -140 1.380
C2F4 Tetrafluoroethylene 9 B2u 218 155 -63 1.404
C3F6 hexafluoropropene 13 A' 289 192 -97 1.503
C3F6 hexafluoropropene 21 A" 60 14 -46 4.189
CH3CH2CHO Propanal 24 torsion A" 135 85 -50 1.591
C4H8O2 1,4-Dioxane 19 Au 288 201 -87 1.436
CO2 Carbon dioxide 3 Πu 667 442 -225 1.509
C5H8 Cyclopentene 18 torsion A' 254 48 -206 5.237
C2H2O4 Oxalic Acid 7 Ag 405 190 -215 2.135
C2H2O4 Oxalic Acid 8 Au 664 999 335 0.664
C2H2O4 Oxalic Acid 13 Bu 3472 2647 -825 1.311
KCN Potassium cyanide 3 A' 139 235 96 0.592
C4H8 cyclobutane 6 torsion A1 199 88 -111 2.249
C2H4O3 trioxolane124 21 B 193 90 -103 2.136
C2H2N4 sym-tetrazine 5 Au 335 239 -96 1.404
CF2O Carbonic difluoride 4 B1 774 562 -212 1.377
CF3CN Acetonitrile, trifluoro- 8 E 196 143 -53 1.368
CF3CHF2 pentafluoroethane 11 A' 250 172 -78 1.449
CF3CHF2 pentafluoroethane 17 A" 208 138 -70 1.504
CF3CHF2 pentafluoroethane 18 torsion A" 75 19 -56 4.007
CHF2CHF2 1,1,2,2-tetrafluoroethane 9 Au 210 138 -72 1.521
CHF2CHF2 1,1,2,2-tetrafluoroethane 10 Au 82 20 -62 4.108
NH2CN cyanamide 5 torsion A' 408 585 177 0.698
CH3CHFCH3 2-Fluoropropane 15 A' 262 187 -75 1.401
CH3CHFCH3 2-Fluoropropane 27 A" 243 156 -87 1.556
CH3CF3 Ethane, 1,1,1-trifluoro- 6 torsion A2 225 122 -103 1.840
CHF2CH2F Ethane, 1,1,2-trifluoro 18 A 117 48 -69 2.446
C4H6O2 2,3-Butanedione 16 torsion Au 48 26 -22 1.837
C4H6O2 2,3-Butanedione 21 torsion Bg 240 62 -178 3.888
C4H6O2 2,3-Butanedione 30 Bu 250 176 -74 1.421
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1004 -387 1.385
CH2FCH2CH3 1-Fluoropropane 27 A 141 102 -39 1.382
C3O2 Carbon suboxide 7 Πu 61 116 55 0.527
HCNO fulminic acid 5 torsion Π 224 -307 -531 -0.729
CH3OC2H5 Ethane, methoxy- 29 A" 248 173 -75 1.436
CH3COF Acetyl fluoride 15 torsion A" 123 73 -50 1.683
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 650 -2428 4.733
C5H8 1,4-Pentadiene 16 A 137 264 127 0.519
C5H8 1,4-Pentadiene 17 torsion A 102 67 -35 1.529
C5H8 1,4-Pentadiene 17 torsion A 102 67 -35 1.529
P(CH3)3 trimethylphosphine 22 E 259 169 -90 1.536
CH3NO3 Methyl nitrate 16 A" 758 499 -259 1.520
C2H4F2 1,2-difluoroethane 10 torsion Au 117 68 -49 1.716
C2H4F2 1,2-difluoroethane 10 A 147 95 -52 1.549
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 78 -39 1.504
C2F2 difluoroacetylene 4 Πg 270 109 -161 2.473
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 torsion A" 138 84 -54 1.635
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 A 128 86 -42 1.496
C5H8O Methyl cyclopropyl ketone 36 A" 61 30 -31 2.035
CH2CHCH2F Allyl Fluoride 21 torsion A" 164 119 -45 1.373
CH2CHCH2F Allyl Fluoride 21 A 108 79 -29 1.368
H2CS- thioformaldehyde anion 4 B1 450 -332 -782 -1.354
GaAs Gallium arsenide 1 Σ 209 378 169 0.553
CaO Calcium monoxide 1 Σ 723 493 -230 1.467
GeO2 Germanium dioxide 2 Σu 1062 776 -286 1.368
GeO2 Germanium dioxide 3 Πu 196 104 -91 1.874
LiOH lithium hydroxide 3 Π 257 651 394 0.394
ZnO zinc monoxide 1 Σ 720 1412 692 0.510
SiF2+ Silicon difluoride cation 2 A1 350 248 -102 1.410
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 328 -128 1.390
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 119 -52 1.440
Si2H6 disilane 4 torsion A1u 131 89 -42 1.479
FCO+ Carbonyl fluoride cation 3 Π 650 387 -263 1.681
C2H Ethynyl radical 3 torsion Π 372 542 171 0.685
CH3OO methylperoxy radical 12 torsion A" 170 111 -59 1.532
CH3 Methyl radical 2 torsion A2" 606 -198 -805 -3.059
CF3+ Trifluoromethyl cation 2 A2" 809 551 -258 1.468
CNN Diazocarbene 3 Π 396 260 -136 1.525
C4H9N Cyclobutylamine 21 A' 174 99 -75 1.763
SF6 Sulfur Hexafluoride 1 A1g 774 566 -207 1.366
SF6 Sulfur Hexafluoride 4 T1u 616 350 -266 1.760
SF6 Sulfur Hexafluoride 5 T2g 525 291 -234 1.805
SF6 Sulfur Hexafluoride 6 T2u 347 203 -144 1.711
CH2OH Hydroxymethyl radical 9 torsion A 234 475 241 0.492
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 139 -125 1.905
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 87 -271 4.120
SO2F2 Sulfuryl fluoride 1 A1 1269 830 -439 1.529
SO2F2 Sulfuryl fluoride 2 A1 848 608 -240 1.394
SO2F2 Sulfuryl fluoride 3 A1 544 257 -287 2.114
SO2F2 Sulfuryl fluoride 4 A1 385 187 -198 2.057
SO2F2 Sulfuryl fluoride 5 A2 388 188 -200 2.068
SO2F2 Sulfuryl fluoride 7 B1 539 242 -297 2.228
SO2F2 Sulfuryl fluoride 8 B2 1502 943 -559 1.593
SO2F2 Sulfuryl fluoride 9 B2 553 273 -280 2.025
CH3SO2NH2 methanesulfonamide 10 A' 778 569 -209 1.367
CH3SO2NH2 methanesulfonamide 12 A' 533 263 -270 2.029
CH3SO2NH2 methanesulfonamide 13 A' 493 239 -254 2.066
CH3SO2NH2 methanesulfonamide 14 A' 318 191 -127 1.662
CH3SO2NH2 methanesulfonamide 21 A" 429 245 -184 1.748
CH2Cl chloromethyl radical 4 B1 402 -414 -816 -0.970
SO2 Sulfur dioxide 2 A1 518 368 -149 1.406
SO2 Sulfur dioxide 3 B2 1362 956 -406 1.425
SO3 Sulfur trioxide 1 A1' 1065 709 -356 1.501
SO3 Sulfur trioxide 2 A2" 498 156 -342 3.188
SO3 Sulfur trioxide 3 E' 1391 914 -477 1.522
SO3 Sulfur trioxide 4 E' 530 251 -279 2.111
HClO4 perchloric acid 2 A' 1307 908 -399 1.439
HClO4 perchloric acid 3 A' 1180 596 -584 1.981
HClO4 perchloric acid 4 A' 1038 526 -512 1.972
HClO4 perchloric acid 5 A' 711 405 -306 1.756
HClO4 perchloric acid 6 A' 569 175 -394 3.258
HClO4 perchloric acid 7 A' 548 168 -380 3.271
HClO4 perchloric acid 8 A' 405 136 -269 2.986
HClO4 perchloric acid 9 A" 1242 597 -645 2.081
HClO4 perchloric acid 10 A" 576 178 -398 3.235
HClO4 perchloric acid 11 A" 408 137 -271 2.970
HClO4 perchloric acid 12 A" 191 -84 -275 -2.264
ClFO3 Perchloryl fluoride 1 A1 1061 535 -526 1.982
ClFO3 Perchloryl fluoride 2 A1 715 427 -288 1.676
ClFO3 Perchloryl fluoride 3 A1 549 168 -381 3.266
ClFO3 Perchloryl fluoride 4 E 1315 608 -707 2.164
ClFO3 Perchloryl fluoride 5 E 589 177 -412 3.333
ClFO3 Perchloryl fluoride 6 E 405 132 -273 3.058
SiO2 silicon dioxide 3 Πu 273 104 -169 2.624
BF3+ boron trifluoride cation 5 B2 1791 558 -1232 3.207
NaH sodium hydride 1 Σ 1133 1795 661 0.631
PF5 Phosphorus pentafluoride 4 A2" 575 378 -197 1.519
PF5 Phosphorus pentafluoride 6 E' 533 343 -190 1.554
PF5 Phosphorus pentafluoride 7 torsion E' 174 81 -93 2.136
PF5 Phosphorus pentafluoride 8 E" 520 331 -189 1.571
NH3+ ammonia cation 2 A2" 903 638 -265 1.416
H2SO4 Sulfuric acid 3 A 1136 800 -335 1.419
H2SO4 Sulfuric acid 4 A 831 584 -247 1.423
H2SO4 Sulfuric acid 5 A 548 265 -284 2.072
H2SO4 Sulfuric acid 6 A 422 236 -186 1.787
H2SO4 Sulfuric acid 7 A 379 173 -205 2.183
H2SO4 Sulfuric acid 8 A 224 142 -82 1.577
H2SO4 Sulfuric acid 12 B 882 624 -258 1.413
H2SO4 Sulfuric acid 13 B 558 260 -298 2.144
H2SO4 Sulfuric acid 14 B 506 248 -258 2.042
NaF sodium fluoride 1 Σ 529 763 234 0.693
MgH2 magnesium dihydride 2 Σu 1572 2095 523 0.750
HNO3 Nitric acid 6 A' 647 472 -175 1.371
HNO3 Nitric acid 7 A' 579 386 -193 1.502
HNO3 Nitric acid 8 A" 762 502 -260 1.519
SOCl2 thionyl chloride 4 A' 194 124 -70 1.570
H2O2 Hydrogen peroxide 4 torsion A 371 138 -233 2.690
CuCl Copper monochloride 1 Σ 414 923 509 0.449
HN3 hydrogen azide 5 A' 534 374 -160 1.428
HN3 hydrogen azide 6 A" 607 423 -184 1.433
HN3+ Hydrazoic acid cation 4 A' 850 613 -237 1.386
F2SO Thionyl Fluoride 1 A' 1335 959 -376 1.392
F2SO Thionyl Fluoride 3 A' 530 344 -187 1.544
F2SO Thionyl Fluoride 4 A' 378 238 -140 1.586
F2SO Thionyl Fluoride 6 A" 393 263 -129 1.491
FOOF Perfluoroperoxide 2 A 630 944 314 0.667
FOOF Perfluoroperoxide 4 torsion A 202 146 -56 1.380
FOOF Perfluoroperoxide 5 B 614 1117 503 0.550
GaF3 Gallium trifluoride 2 A2" 202 125 -77 1.615
GaF3 Gallium trifluoride 3 E' 745 374 -371 1.994
GaF3 Gallium trifluoride 4 E' 192 -286 -478 -0.672
GeF4 Germanium tetrafluoride 3 T2 807 568 -239 1.421
GeF4 Germanium tetrafluoride 4 T2 274 193 -80 1.415
SiF4 Silicon tetrafluoride 4 T2 389 280 -109 1.388
IF5 pentafluoroiodine 1 A1 710 493 -217 1.440
IF5 pentafluoroiodine 2 A1 616 439 -177 1.403
IF5 pentafluoroiodine 4 B1 276 169 -107 1.638
IF5 pentafluoroiodine 9 E 189 119 -70 1.591
SeF6 Selenium hexafluoride 4 T1u 437 277 -160 1.578
SeF6 Selenium hexafluoride 5 T2g 405 250 -155 1.617
SeF6 Selenium hexafluoride 6 T2u 264 172 -92 1.532
AlF3 Aluminum trifluoride 2 A2" 297 209 -88 1.420
AsF5 Arsenic pentafluoride 6 E' 372 262 -110 1.417
AsF5 Arsenic pentafluoride 7 E' 123 61 -62 2.022
AsF5 Arsenic pentafluoride 8 E" 386 282 -104 1.367
BrF3 Bromine trifluoride 4 B1 242 162 -80 1.491
HSO3F Fluorosulfonic acid 4 A 1150 816 -334 1.410
HSO3F Fluorosulfonic acid 5 A 896 640 -256 1.401
HSO3F Fluorosulfonic acid 6 A 823 593 -230 1.388
HSO3F Fluorosulfonic acid 7 A 562 261 -301 2.153
HSO3F Fluorosulfonic acid 8 A 551 258 -293 2.137
HSO3F Fluorosulfonic acid 9 A 518 246 -272 2.105
HSO3F Fluorosulfonic acid 10 A 409 231 -178 1.770
HSO3F Fluorosulfonic acid 11 A 390 178 -212 2.190
HSO3F Fluorosulfonic acid 12 A 266 163 -103 1.632
FNO3 Fluorine nitrate 8 A" 709 467 -242 1.519
CaBr2 Calcium dibromide 3 Πu 72 49 -23 1.466
ClF3 Chlorine trifluoride 4 B1 328 186 -142 1.761
ClF3 Chlorine trifluoride 6 B2 442 308 -134 1.434
SO2Cl2 Sulfuryl chloride 1 A1 1205 845 -360 1.426
SO2Cl2 Sulfuryl chloride 2 A1 577 397 -180 1.452
SO2Cl2 Sulfuryl chloride 3 A1 408 241 -167 1.693
SO2Cl2 Sulfuryl chloride 4 A1 218 111 -107 1.964
SO2Cl2 Sulfuryl chloride 5 A2 282 156 -126 1.809
SO2Cl2 Sulfuryl chloride 6 B1 586 407 -179 1.439
SO2Cl2 Sulfuryl chloride 7 B1 388 213 -175 1.818
SO2Cl2 Sulfuryl chloride 8 B2 1434 948 -486 1.512
SO2Cl2 Sulfuryl chloride 9 B2 362 212 -150 1.710
NH2OH hydroxylamine 9 torsion A" 386 204 -182 1.889
HeH+ Helium hydride cation 1 Σ 2911 2163 -747 1.346
N2O Nitrous oxide 3 Π 589 392 -197 1.502
Cl3PO Phosphoryl chloride 3 A1 266 188 -78 1.412
Cl3PO Phosphoryl chloride 5 E 333 225 -108 1.479
Cl3PO Phosphoryl chloride 6 E 187 130 -57 1.444
PCl5 Phosphorus pentachloride 7 E' 100 59 -41 1.706
PCl5 Phosphorus pentachloride 8 E" 282 200 -82 1.411
OClO- Chlorine dioxide anion 1 A1 790 519 -271 1.523
OClO- Chlorine dioxide anion 2 A1 418 165 -253 2.535
OClO- Chlorine dioxide anion 3 B2 823 501 -322 1.643
OClO Chlorine dioxide 1 A1 946 664 -282 1.424
OClO Chlorine dioxide 2 A1 448 222 -225 2.012
OClO Chlorine dioxide 3 B2 1110 643 -467 1.725
NO2+ Nitrogen dioxide cation 3 Πu 639 368 -271 1.738
BCl3+ Boron Trichloride cation 3 E' 1104 661 -443 1.670
N2O4 Dinitrogen tetroxide 6 B1u 755 551 -204 1.370
N2O4 Dinitrogen tetroxide 7 B2g 657 465 -192 1.414
N2O4 Dinitrogen tetroxide 9 B2u 265 87 -178 3.060
N2O4 Dinitrogen tetroxide 12 B3u 425 280 -145 1.516
N2O3 Dinitrogen trioxide 9 torsion A" 63 114 51 0.555
SF5 Sulfur pentafluoride 3 A1 554 329 -225 1.684
SF5 Sulfur pentafluoride 8 E 525 320 -205 1.642
SF5 Sulfur pentafluoride 9 E 387 182 -206 2.131
C3O Tricarbon monoxide 5 Π 109 171 62 0.639
AsSe Arsenic monoselenide 1 Σ 280 408 128 0.686
GaO Gallium monoxide 1 Σ 755 1140 385 0.662
NaO2 Sodium superoxide 2 A1 391 620 229 0.630
NaO2 Sodium superoxide 3 B2 333 494 162 0.673
Li2O dilithium oxide 3 Πu 112 172 61 0.647
SiC2 Silicon dicarbide 3 B2 196 -225 -421 -0.874
C3 carbon trimer 3 Πu 63 154 90 0.413
Ga2H6 digallane 13 B2u 760 488 -272 1.556
Ga2H6 digallane 17 B3u 1273 817 -456 1.557
Ga2H6 digallane 18 B3u 671 -695 -1366 -0.965
CaOH Calcium monohydroxide 3 Π 353 -223 -576 -1.586
C4 Carbon tetramer 4 Πg 323 201 -122 1.606
C4 Carbon tetramer 5 Πu 160 117 -43 1.366
S3 Sulfur trimer 2 A1 281 584 303 0.481
NI3 Nitrogen triiodide 1 A1 279 401 122 0.695
NI3 Nitrogen triiodide 3 E 354 544 190 0.651
ClNO2 Nitryl chloride 4 B1 652 465 -187 1.402
P2H4 Diphosphine 7 A 169 111 -58 1.523
GaCl3 Gallium trichloride 3 E' 464 323 -141 1.435
GaCl3 Gallium trichloride 4 E' 131 -36 -167 -3.619
TiO2 Titanium dioxide 1 A1 959 304 -655 3.153
H2S2 Disulfane 4 torsion A 417 300 -117 1.390
SeF4 Selenium tetrafluoride 3 A1 361 571 210 0.633
SeF4 Selenium tetrafluoride 4 A1 156 503 347 0.310
SeF4 Selenium tetrafluoride 9 B2 409 281 -128 1.456
F3PO Phosphoryl fluoride 3 A1 472 306 -166 1.541
F3PO Phosphoryl fluoride 5 E 482 266 -216 1.813
F3PO Phosphoryl fluoride 6 E 336 199 -137 1.693
CuF Copper monofluoride 1 Σ 615 893 278 0.688
FSSF Difluorodisulfane 3 A 301 219 -82 1.376
FSSF Difluorodisulfane 4 torsion A 183 116 -67 1.581
XeF2 Xenon difluoride 1 Σg 517 317 -199 1.628
XeF2 Xenon difluoride 3 Πu 213 122 -91 1.746
XeF4 Xenon tetrafluoride 1 A1g 554 304 -250 1.821
XeF4 Xenon tetrafluoride 2 A2u 291 142 -149 2.055
XeF4 Xenon tetrafluoride 3 B1g 524 269 -255 1.946
XeF4 Xenon tetrafluoride 4 B2g 218 80 -138 2.732
XeF4 Xenon tetrafluoride 5 B2u 216 100 -116 2.152
XeF4 Xenon tetrafluoride 7 Eu 161 -50 -211 -3.249
KrF2 Krypton difluoride 3 Πu 235 151 -84 1.556
TiH Titanium monohydride 1 Σ 1385 1795 409 0.772
SiH2D2 silane-d2 8 B2 1601 2420 819 0.661
SF5Cl sulfur chloropentafluoride 3 A1 603 393 -209 1.532
SF5Cl sulfur chloropentafluoride 4 A1 404 285 -119 1.416
SF5Cl sulfur chloropentafluoride 5 B1 504 292 -212 1.725
SF5Cl sulfur chloropentafluoride 9 E 592 336 -256 1.760
SF5Cl sulfur chloropentafluoride 10 E 441 258 -183 1.707
SF5Cl sulfur chloropentafluoride 11 E 273 158 -115 1.723
H3PO Phosphine oxide 6 E 853 591 -262 1.444
GaF Gallium monofluoride 1 Σ 616 1023 407 0.602
MgH+ magnesium monohydride cation 1 Σ 1635 2078 443 0.787
C2H4O4 Formic acid dimer 2 Ag 2949 1978 -971 1.491
C2H4O4 Formic acid dimer 9 Ag 137 220 83 0.623
C2H4O4 Formic acid dimer 24 Bu 268 584 316 0.459
ClONO2 Chlorine nitrate 7 A' 273 197 -77 1.389
ClONO2 Chlorine nitrate 8 A" 711 475 -236 1.496
ClONO2 Chlorine nitrate 9 torsion A" 124 89 -35 1.392
NH4 Ammonium radical 2 E 1581 882 -699 1.792
ClOO chloroperoxy radical 3 A' 201 320 119 0.629
B4H10 Tetraborane(10) 11 A1 785 531 -254 1.478
B4H10 Tetraborane(10) 12 A1 559 206 -353 2.712
B4H10 Tetraborane(10) 19 A2 662 379 -283 1.746
B4H10 Tetraborane(10) 36 B2 236 348 112 0.678
AlH4- Aluminum tetrahydride anion 3 T2 1628 2046 418 0.796
B5H9 pentaborane9 13 B1 240 609 369 0.394
B5H9 pentaborane9 18 B2 600 412 -188 1.456
AlP Aluminum monophosphide 1 Σ 470 706 236 0.665
AlP Aluminum monophosphide 1 Σ 379 567 188 0.668
OBrO Bromine dioxide radical 2 A1 312 206 -106 1.514
OBrO Bromine dioxide radical 3 B2 849 588 -261 1.444
OPCl Phosphorus oxychloride 2 A' 308 465 157 0.663
OPCl Phosphorus oxychloride 3 A' 492 280 -212 1.760
S2N2 Disulfur dinitride 6 B3u 474 296 -178 1.602
H2OH2O water dimer 6 A' 311 557 246 0.558
H2OH2O water dimer 7 A' 143 349 206 0.410
H2OH2O water dimer 8 A' 103 296 193 0.347
H2OH2O water dimer 10 A" 523 835 312 0.627
H2OH2O water dimer 11 A" 108 340 232 0.317
Na2 Sodium diatomic 1 Σg 158 429 271 0.368
F3- trifluoride anion 2 Σu 550 812 262 0.678
H2POH Phosphinous acid 9 A" 375 148 -227 2.539
H3+ hydrogen trimer cation 2 E' 2521 1787 -735 1.411
Mg2 Magnesium diatomic 1 Σg 48 135 87 0.356
ClOF3 Chlorine trifluoride oxide 1 A' 1222 653 -569 1.872
ClOF3 Chlorine trifluoride oxide 2 A' 694 484 -210 1.434
ClOF3 Chlorine trifluoride oxide 4 A' 482 237 -245 2.034
ClOF3 Chlorine trifluoride oxide 5 A' 319 206 -113 1.546
ClOF3 Chlorine trifluoride oxide 6 A' 224 76 -148 2.940
ClOF3 Chlorine trifluoride oxide 8 A" 499 257 -242 1.944
ClOF3 Chlorine trifluoride oxide 9 A" 412 244 -168 1.690
Al2 Aluminum diatomic 1 Σg 284 458 174 0.620
CHFCl Chlorofluoromethyl radical 6 A 540 345 -195 1.566
BrONO2 Bromine nitrate 8 A" 728 477 -251 1.528
NH2NN+ hydrazoic acid, protonated 6 A' 489 343 -146 1.428
H2CNCN cyanamide, methylene 3 A' 2208 2955 747 0.747
H2CNCN cyanamide, methylene 4 A' 1621 2062 441 0.786
C2H3NO Nitrosoethylene 11 A' 490 277 -213 1.766
H2COO Dioxymethyl radical 8 A" 848 598 -250 1.419
SNO Nitrogen oxide sulfide 3 A' 792 427 -365 1.855
ONNO NO dimer 1 A1 1868 535 -1334 3.495
ONNO NO dimer 5 B2 1789 670 -1119 2.671
INO Nitrosyl iodide 2 A' 216 529 313 0.408
INO Nitrosyl iodide 3 A' 470 291 -179 1.613
HOSH hydrogen thioperoxide 6 A 445 304 -142 1.466
ClONO chlorine nitrite 4 A' 406 610 204 0.665
ZnCN Zinc monocyanide 3 Π 212 374 162 0.566
HSO3 Hydroxysulfonyl radical 3 A 1296 901 -395 1.438
HSO3 Hydroxysulfonyl radical 4 A 1097 644 -453 1.704
HSO3 Hydroxysulfonyl radical 5 A 759 528 -231 1.437
HSO3 Hydroxysulfonyl radical 6 A 538 381 -157 1.411
ZnCH2 Zinc methylene 3 A1 514 771 257 0.666
ZnCH2 Zinc methylene 4 B1 525 237 -288 2.212
ZnCH2 Zinc methylene 6 B2 544 800 256 0.680
ONONO Nitrosyl nitrite 9 B2 380 581 201 0.654
NSO sulfinyl amidogen 1 A' 1202 840 -362 1.430
NSO sulfinyl amidogen 2 A' 1010 673 -337 1.501