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XIII.F.2. (III.B.7.b.) (IV.C.7.) (XVIII.B.2.)

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 MP2/CEP-121G
Calculated values were scaled by 0.976.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 342 142 0.586
CH3OH Methyl alcohol 12 A" 200 343 143 0.584
CH3OH Methyl alcohol 12 A" 200 342 142 0.586
CH3OH Methyl alcohol 12 A" 200 343 143 0.584
CH3COOH Acetic acid 11 A' 657 524 -133 1.253
CH3COOH Acetic acid 18 A" 93 75 -18 1.248
C2H6O2S Dimethyl sulfone 17 B1 1269 1046 -223 1.214
C2H6O2S Dimethyl sulfone 19 B1 396 264 -132 1.500
C2H6O2S Dimethyl sulfone 20 B1 262 174 -88 1.508
C2H6O2S Dimethyl sulfone 27 B2 465 321 -144 1.450
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 240 -93 1.386
C2H6O2S Dimethyl sulfone 6 A1 1013 792 -221 1.279
C2H6O2S Dimethyl sulfone 7 A1 703 569 -134 1.236
C2H6O2S Dimethyl sulfone 8 A1 496 334 -162 1.485
C2H6O2S Dimethyl sulfone 9 A1 294 199 -95 1.475
C2H6O2S Dimethyl sulfone 13 A2 326 222 -104 1.466
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 773 -233 1.302
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 287 -95 1.330
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 232 -76 1.329
C2H4 Ethylene 7 B2g 940 763 -176 1.231
C2H2 Acetylene 4 Πg 612 322 -290 1.902
C2H2+ acetylene cation 4 Πg 689 562 -127 1.227
CH3SCH3 Dimethyl sulfide 15 B1 182 146 -36 1.243
HNCO Isocyanic acid 6 A" 656 542 -114 1.210
CS2 Carbon disulfide 3 Πu 397 291 -106 1.364
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 224 -52 1.231
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 224 -52 1.231
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 224 -52 1.231
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 224 -52 1.231
C2H4O Ethylene oxide 15 B2 824 677 -147 1.218
CH2CF2 Ethene, 1,1-difluoro- 8 B1 611 503 -108 1.214
N(CH3)3 Trimethylamine 11 A2 255 208 -47 1.223
CBr2F2 Methane, dibromodifluoro- 3 A1 140 303 163 0.462
CBr2F2 Methane, dibromodifluoro- 6 B1 1153 959 -194 1.202
CF3Cl Methane, chlorotrifluoro- 5 E 563 469 -94 1.201
CF4 Carbon tetrafluoride 2 E 435 360 -75 1.207
CF4 Carbon tetrafluoride 4 T2 631 526 -105 1.200
C2F6 hexafluoroethane 6 A2u 714 595 -119 1.200
C3F8 perfluoropropane 6 A1 547 455 -92 1.201
C3F8 perfluoropropane 13 A2 276 207 -69 1.335
CF4 Carbon tetrafluoride 1 A1 909 752 -157 1.209
CHOCH(CH3)CH3 Propanal, 2-methyl- 32 A" 227 183 -44 1.244
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 57 -18 1.308
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 513 -119 1.231
CH3COOCH3 methyl acetate 27 A" 110 48 -62 2.275
C9H8 Indene 34 A" 943 735 -208 1.283
C9H8 Indene 35 A" 926 691 -235 1.340
C9H8 Indene 36 A" 917 660 -258 1.390
C9H8 Indene 37 A" 854 639 -215 1.337
C9H8 Indene 38 A" 766 576 -190 1.330
C9H8 Indene 39 A" 718 551 -167 1.303
C9H8 Indene 40 A" 690 337 -353 2.049
C9H8 Indene 41 A" 549 210 -339 2.613
C9H8 Indene 42 A" 415 187 -227 2.215
C9H8 Indene 43 A" 388 164 -223 2.361
C9H8 Indene 44 A" 206 64 -142 3.217
C9H8 Indene 45 A" 189 -963 -1152 -0.196
C6H4O2 parabenzoquinone 15 B2g 998 812 -186 1.229
C6H4O2 parabenzoquinone 16 B2g 794 420 -374 1.890
C6H4O2 parabenzoquinone 17 B2g 241 -397 -638 -0.607
C6H4O2 parabenzoquinone 30 B3u 109 74 -34 1.460
CHCCH2CH3 1-Butyne 24 A" 213 138 -75 1.542
C3H6O 2-Propen-1-ol 24 A 188 97 -91 1.942
CH2CHCHCH2 1,3-Butadiene 13 Au 162 129 -33 1.253
C3H3N acrylonitrile 15 A" 362 298 -64 1.215
C5H12 Pentane 23 A2 131 90 -41 1.448
C3H2N2 Malononitrile 6 A1 167 131 -36 1.276
C4H5N Pyrrole 10 A2 864 632 -232 1.367
C4H5N Pyrrole 11 A2 692 519 -173 1.334
C4H5N Pyrrole 13 B1 827 612 -215 1.352
C4H5N Pyrrole 14 B1 722 565 -157 1.277
C4H5N Pyrrole 15 B1 621 451 -170 1.377
C4H5N Pyrrole 18 B2 3119 1497 -1621 2.083
C4H5N Pyrrole 23 B2 1049 855 -194 1.228
C4H4N2 Succinonitrile 17 Bg 387 299 -88 1.293
C4H4S Thiophene 9 A2 867 633 -234 1.369
C4H4S Thiophene 10 A2 688 563 -125 1.221
C4H4S Thiophene 11 A2 567 149 -418 3.811
C4H4S Thiophene 12 B1 839 696 -143 1.206
C4H4S Thiophene 14 B1 452 376 -76 1.203
C5H5N Pyridine 12 A2 880 713 -167 1.235
C5H5N Pyridine 14 B1 1007 809 -198 1.245
C5H5N Pyridine 15 B1 937 770 -166 1.216
C5H5N Pyridine 17 B1 700 480 -220 1.459
C5H5N Pyridine 18 B1 403 244 -160 1.656
C4H9N Pyrrolidine 36 A" 65 54 -11 1.210
C2F4 Tetrafluoroethylene 7 B2g 508 412 -96 1.232
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 133 -60 1.447
C4H9N Pyrrolidine 19 A' 299 247 -52 1.208
C4H8O2 1,4-Dioxane 19 Au 288 225 -63 1.281
CO2 Carbon dioxide 3 Πu 667 540 -127 1.235
CH3NHCH3 Dimethylamine 24 A" 257 208 -49 1.235
C2Cl4 Tetrachloroethylene 4 Au 110 87 -23 1.270
C5H8 Cyclopentene 18 A' 254 126 -128 2.021
C3H4N2 1H-Pyrazole 16 A" 879 721 -158 1.220
C3H4N2 1H-Pyrazole 17 A" 833 688 -145 1.210
C8H8 cubane 7 Eu 1151 898 -253 1.281
C8H8 cubane 8 Eu 617 300 -317 2.056
C3H3NO Isoxazole 7 A' 1373 1134 -239 1.210
C3H3NO Isoxazole 15 A" 889 703 -186 1.265
C4H4N2 Pyridazine 12 A2 751 374 -377 2.009
C4H4N2 Pyridazine 15 B1 760 337 -423 2.254
C4H4N2 Pyridazine 18 B2 3043 1483 -1560 2.052
C4H4N2 Pyridazine 21 B2 1239 1029 -210 1.204
C4H4N2 Pyridazine 23 B2 1009 593 -416 1.701
C2H3N3 1H-1,2,4-Triazole 14 A" 990 749 -241 1.321
C2H3N3 1H-1,2,4-Triazole 15 A" 885 675 -210 1.311
C3H3NO Oxazole 14 A" 907 739 -168 1.228
CH2N4 1H-Tetrazole 12 A" 906 732 -174 1.238
C2H4O3 trioxolane124 21 B 193 140 -53 1.379
C4H4N2 1,3-Diazine 13 B1 980 781 -199 1.255
C4H4N2 Pyrazine 6 Au 960 692 -268 1.387
C4H4N2 Pyrazine 13 B2g 983 813 -170 1.209
CF2O Carbonic difluoride 4 B1 774 631 -143 1.227
CF2O Carbonic difluoride 5 B2 1249 1017 -232 1.228
CF2O Carbonic difluoride 6 B2 626 521 -105 1.203
COFCl Carbonic chloride fluoride 2 A' 1095 901 -194 1.215
COFCl Carbonic chloride fluoride 3 A' 776 638 -138 1.217
COFCl Carbonic chloride fluoride 6 A" 667 554 -113 1.203
CF2O Carbonic difluoride 2 A1 965 789 -176 1.223
CF2O Carbonic difluoride 3 A1 584 481 -103 1.214
C4H6O2 2,3-Butanedione 9 Ag 614 510 -104 1.205
C4H6O2 2,3-Butanedione 21 Bg 240 107 -133 2.243
C2H2N4 sym-tetrazine 3 Ag 1009 833 -176 1.211
HOCN cyanic acid 5 A' 460 372 -88 1.237
C2H2N4 sym-tetrazine 9 B2g 994 828 -166 1.201
C2H3NO3 Oxamic acid 15 A' 328 251 -77 1.307
C2H3NO3 Oxamic acid 16 A" 984 730 -254 1.347
C2H3NO3 Oxamic acid 17 A" 815 611 -204 1.334
C2H3NO3 Oxamic acid 18 A" 745 572 -173 1.302
C2H3NO3 Oxamic acid 21 A" 162 46 -116 3.511
OCS Carbonyl sulfide 3 Π 520 421 -99 1.235
C2N2 Cyanogen 3 Σu 2158 1797 -361 1.201
C2H3NO3 Oxamic acid 3 A' 2600 3464 864 0.751
C5H6 1,3-Cyclopentadiene 12 A2 941 716 -225 1.314
C2H3NO3 Oxamic acid 12 A' 687 556 -131 1.235
C3O2 Carbon suboxide 7 Πu 61 96 35 0.639
ClCN chlorocyanogen 3 Π 378 305 -73 1.241
C5H12 Propane, 2,2-dimethyl- 4 A2 198 156 -42 1.272
C6H4F2 1,4-difluorobenzene 7 Au 945 708 -237 1.335
C6H4F2 1,4-difluorobenzene 15 B2g 928 719 -209 1.290
C6H4F2 1,4-difluorobenzene 16 B2g 692 357 -335 1.939
C6H4F2 1,4-difluorobenzene 18 B2g 374 -489 -863 -0.764
C5H8 1,4-Pentadiene 16 A 137 275 138 0.498
C5H8 1,4-Pentadiene 17 A 102 78 -24 1.312
C6H10 1,5-Hexadiene 20 Au 649 537 -112 1.208
C6H10 1,5-Hexadiene 29 Bg 264 118 -146 2.244
C6H10 1,5-Hexadiene 14 Ag 351 262 -89 1.339
C5H6S Thiophene, 3-methyl- 24 A" 874 674 -200 1.297
C5H6S Thiophene, 3-methyl- 25 A" 762 590 -172 1.292
C5H6S Thiophene, 3-methyl- 26 A" 685 549 -136 1.249
C5H6S Thiophene, 3-methyl- 27 A" 594 366 -228 1.624
C5H6S Thiophene, 3-methyl- 28 A" 464 199 -265 2.335
C5H6S Thiophene, 3-methyl- 29 A" 238 102 -136 2.335
COBr2 Carbonic dibromide 4 B1 757 458 -299 1.653
COBr2 Carbonic dibromide 6 B2 512 321 -191 1.595
CH3SSCH3 Disulfide, dimethyl 10 A 509 417 -92 1.220
CH3SSCH3 Disulfide, dimethyl 11 A 240 194 -46 1.239
CH3SSCH3 Disulfide, dimethyl 13 A 117 74 -43 1.588
CH3SSCH3 Disulfide, dimethyl 23 B 274 217 -57 1.264
CO Carbon monoxide 1 Σ 2170 1807 -362 1.201
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 178 -49 1.274
CH2D2 methane-d2 6 B1 3013 2249 -764 1.340
CH2D2 methane-d2 8 B2 2234 3040 806 0.735
C2F2 difluoroacetylene 4 Πg 270 196 -74 1.374
C6H8 1,3,5-Hexatriene, (E)- 21 Bg 928 767 -161 1.210
C6H8 1,3,5-Hexatriene, (E)- 22 Bg 872 703 -169 1.240
C6H8 1,3,5-Hexatriene, (E)- 24 Bg 217 152 -65 1.425
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 140 -30 1.214
CH3SiH3 methyl silane 6 A2 187 148 -39 1.262
GeO2 Germanium dioxide 3 Πu 196 153 -43 1.281
LiOH lithium hydroxide 3 Π 257 487 231 0.527
SiF2 Silicon difluoride 1 A1 855 696 -159 1.229
SiF2 Silicon difluoride 2 A1 345 277 -68 1.247
SiF2 Silicon difluoride 3 B2 870 698 -172 1.247
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.680
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.680
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.680
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.680
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 288 -168 1.583
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 288 -168 1.582
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 288 -168 1.583
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 288 -168 1.582
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 79 -92 2.174
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 80 -91 2.150
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 79 -92 2.174
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 80 -91 2.150
BeO beryllium oxide 1 Σ 1457 1210 -247 1.204
BeO beryllium oxide 1 Σ 1457 1210 -247 1.204
BeO beryllium oxide 1 Σ 1457 1210 -247 1.204
BeO beryllium oxide 1 Σ 1457 1210 -247 1.204
SiF2 Silicon difluoride 2 A1 278 210 -69 1.327
GeH3CH3 methyl germane 6 A2 157 124 -33 1.268
FCN Cyanogen fluoride 2 Σ 1060 869 -191 1.219
FCN Cyanogen fluoride 3 Π 451 363 -88 1.242
C4H4 cyclobutadiene 11 B2g 531 324 -207 1.638
CCl2 dichloromethylene 2 A1 335 277 -58 1.211
CCl2 dichloromethylene 3 B2 758 610 -148 1.242
CH3OO methylperoxy radical 12 A" 170 118 -52 1.438
CF3 Trifluoromethyl radical 4 E 509 424 -85 1.200
CF2 Difluoromethylene 3 B2 1114 905 -209 1.231
CF2 Difluoromethylene 2 A1 667 547 -120 1.219
CF2 Difluoromethylene 1 A1 1225 1017 -208 1.205
C2H Ethynyl radical 3 Π 372 790 418 0.471
C6H5O phenoxy radical 19 B1 472 194 -278 2.431
C6H5O phenoxy radical 18 B1 635 501 -134 1.268
CH3 Methyl radical 2 A2" 606 481 -125 1.260
CH3 Methyl radical 2 A2" 606 481 -125 1.260
CH3 Methyl radical 2 A2" 606 481 -125 1.260
CH3 Methyl radical 2 A2" 606 481 -125 1.260
SF6 Sulfur Hexafluoride 1 A1g 774 514 -260 1.506
SF6 Sulfur Hexafluoride 2 Eg 642 502 -140 1.279
SF6 Sulfur Hexafluoride 3 T1u 948 745 -202 1.271
SF6 Sulfur Hexafluoride 4 T1u 616 362 -254 1.702
SF6 Sulfur Hexafluoride 5 T2g 525 306 -219 1.718
SF6 Sulfur Hexafluoride 6 T2u 347 205 -142 1.692
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 855 -281 1.328
C6H8 1,3,5-Hexatriene, (Z)- 15 A2 920 746 -174 1.232
C6H8 1,3,5-Hexatriene, (Z)- 16 A2 883 723 -160 1.221
C6H8 1,3,5-Hexatriene, (Z)- 17 A2 709 464 -245 1.526
C6H8 1,3,5-Hexatriene, (Z)- 18 A2 331 145 -186 2.278
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 45 -219 5.820
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 80 -278 4.458
ClNO Nitrosyl chloride 2 A' 596 474 -122 1.258
ClNO Nitrosyl chloride 3 A' 332 267 -65 1.243
SO2F2 Sulfuryl fluoride 1 A1 1269 989 -280 1.283
SO2F2 Sulfuryl fluoride 2 A1 848 566 -282 1.498
SO2F2 Sulfuryl fluoride 3 A1 544 340 -204 1.600
SO2F2 Sulfuryl fluoride 4 A1 385 203 -182 1.899
SO2F2 Sulfuryl fluoride 5 A2 388 211 -177 1.839
SO2F2 Sulfuryl fluoride 6 B1 885 582 -303 1.522
SO2F2 Sulfuryl fluoride 7 B1 539 313 -226 1.723
SO2F2 Sulfuryl fluoride 8 B2 1502 1129 -373 1.330
SO2F2 Sulfuryl fluoride 9 B2 553 325 -228 1.700
OH- hydroxide anion 1 Σ 3738 3308 -431 1.130
CCl carbon monochloride 1 Σ 877 717 -160 1.223
CH2OH Hydroxymethyl radical 8 A 482 729 247 0.661
CH2OH Hydroxymethyl radical 9 A 234 440 206 0.531
HCO Formyl radical 1 A' 2434 3354 920 0.726
C4H6 Methylenecyclopropane 17 B1 360 234 -126 1.539
HCCF Fluoroacetylene 5 Π 367 296 -71 1.238
CF Fluoromethylidyne 1 Σ 1308 1028 -280 1.273
SiH2Cl2 dichlorosilane 3 A1 527 434 -93 1.215
SiH2Cl2 dichlorosilane 4 A1 188 153 -35 1.227
SeS Selenium monosulfide 1 Σ 556 403 -153 1.379
CH3CO Acetyl radical 3 A' 1875 2551 676 0.735
NaBr Sodium Bromide 1 Σ 302 251 -51 1.201
PF5 Phosphorus pentafluoride 4 A2" 575 412 -163 1.397
PF5 Phosphorus pentafluoride 5 E' 1024 805 -219 1.271
PF5 Phosphorus pentafluoride 6 E' 533 378 -155 1.409
PF5 Phosphorus pentafluoride 7 E' 174 119 -55 1.464
PF5 Phosphorus pentafluoride 8 E" 520 359 -161 1.450
SO2 Sulfur dioxide 1 A1 1151 920 -231 1.251
SO2 Sulfur dioxide 2 A1 518 378 -140 1.370
SO3 Sulfur trioxide 1 A1' 1065 832 -233 1.279
SO3 Sulfur trioxide 2 A2" 498 288 -210 1.730
SO3 Sulfur trioxide 4 E' 530 344 -186 1.541
SeS- selenium monosulfide anion 1 Σ 469 384 -85 1.221
C2Cl2+ dichloroacetylene cation 4 Πg 318 -474 -792 -0.670
C2Cl2+ dichloroacetylene cation 5 Πu 233 134 -99 1.737
SiO2 silicon dioxide 3 Πu 273 204 -68 1.334
NH3 Ammonia 2 A1 950 759 -191 1.252
SeO2 Selenium dioxide 2 A1 373 296 -77 1.259
H2SO4 Sulfuric acid 3 A 1136 905 -231 1.255
H2SO4 Sulfuric acid 4 A 831 561 -270 1.482
H2SO4 Sulfuric acid 5 A 548 351 -197 1.562
H2SO4 Sulfuric acid 6 A 422 338 -84 1.249
H2SO4 Sulfuric acid 7 A 379 237 -142 1.597
H2SO4 Sulfuric acid 8 A 224 170 -54 1.317
H2SO4 Sulfuric acid 10 B 1452 1134 -318 1.281
H2SO4 Sulfuric acid 12 B 882 599 -283 1.473
H2SO4 Sulfuric acid 13 B 558 332 -226 1.680
H2SO4 Sulfuric acid 14 B 506 318 -188 1.591
H2SO4 Sulfuric acid 15 B 288 215 -72 1.336
HClO4 perchloric acid 2 A' 1307 963 -344 1.357
HClO4 perchloric acid 3 A' 1180 722 -458 1.634
HClO4 perchloric acid 4 A' 1038 666 -372 1.558
HClO4 perchloric acid 5 A' 711 428 -283 1.663
HClO4 perchloric acid 6 A' 569 329 -240 1.732
HClO4 perchloric acid 7 A' 548 282 -266 1.944
HClO4 perchloric acid 8 A' 405 213 -192 1.898
HClO4 perchloric acid 9 A" 1242 701 -541 1.772
HClO4 perchloric acid 10 A" 576 335 -241 1.721
HClO4 perchloric acid 11 A" 408 228 -180 1.788
HClO4 perchloric acid 12 A" 191 122 -69 1.572
ClFO3 Perchloryl fluoride 1 A1 1061 838 -223 1.267
ClFO3 Perchloryl fluoride 2 A1 715 344 -371 2.076
ClFO3 Perchloryl fluoride 3 A1 549 152 -397 3.602
ClFO3 Perchloryl fluoride 4 E 1315 792 -523 1.661
ClFO3 Perchloryl fluoride 5 E 589 324 -265 1.818
ClFO3 Perchloryl fluoride 6 E 405 155 -250 2.618
PCl3 Phosphorus trichloride 1 A1 504 405 -99 1.245
PCl3 Phosphorus trichloride 2 A1 252 193 -59 1.304
PCl3 Phosphorus trichloride 4 E 198 138 -60 1.439
PF5 Phosphorus pentafluoride 1 A1' 816 586 -230 1.393
O2+ diatomic oxygen cation 1 Σg 1906 670 -1236 2.847
O2+ diatomic oxygen cation 1 Σg 1906 670 -1236 2.847
Cl2 Chlorine diatomic 1 Σg 560 437 -123 1.281
Cl2 Chlorine diatomic 1 Σg 560 437 -123 1.282
Cl2 Chlorine diatomic 1 Σg 560 437 -123 1.281
Cl2 Chlorine diatomic 1 Σg 560 437 -123 1.282
HNO2 Nitrous acid 2 A' 1700 1354 -346 1.255
HN3 hydrogen azide 4 A' 1151 938 -213 1.227
HN3 hydrogen azide 6 A" 607 428 -179 1.417
SOCl2 thionyl chloride 2 A' 492 309 -183 1.591
SOCl2 thionyl chloride 3 A' 344 220 -124 1.565
SOCl2 thionyl chloride 4 A' 194 93 -101 2.077
MgF2 Magnesium fluoride 3 Πu 165 123 -42 1.344
F2O Difluorine monoxide 2 A1 461 372 -89 1.239
F2SO Thionyl Fluoride 2 A' 808 557 -251 1.452
F2SO Thionyl Fluoride 3 A' 530 339 -191 1.564
F2SO Thionyl Fluoride 4 A' 378 183 -195 2.061
F2SO Thionyl Fluoride 5 A" 747 515 -232 1.450
F2SO Thionyl Fluoride 6 A" 393 255 -137 1.538
SOCl2 thionyl chloride 5 A" 455 300 -155 1.517
SOCl2 thionyl chloride 6 A" 284 183 -101 1.552
H2O2 Hydrogen peroxide 4 A 371 102 -269 3.633
N2 Nitrogen diatomic 1 Σg 2359 1760 -599 1.340
N2 Nitrogen diatomic 1 Σg 2359 1760 -599 1.340
N2 Nitrogen diatomic 1 Σg 2359 1760 -599 1.340
N2 Nitrogen diatomic 1 Σg 2359 1760 -599 1.340
KBr Potassium Bromide 1 Σ 213 172 -41 1.239
O2 Oxygen diatomic 1 Σg 1580 1022 -558 1.545
O2+ diatomic oxygen cation 1 Σg 1906 670 -1236 2.847
O2+ diatomic oxygen cation 1 Σg 1906 670 -1236 2.847
SF4 Sulfur tetrafluoride 4 A1 228 79 -149 2.881
SF4 Sulfur tetrafluoride 5 A2 412 330 -82 1.250
SF4 Sulfur tetrafluoride 6 B1 865 663 -201 1.304
SF4 Sulfur tetrafluoride 7 B1 353 251 -102 1.404
SF4 Sulfur tetrafluoride 9 B2 475 357 -118 1.330
SiF4 Silicon tetrafluoride 1 A1 800 623 -177 1.285
SiF4 Silicon tetrafluoride 2 E 268 202 -66 1.326
SiF4 Silicon tetrafluoride 4 T2 389 308 -81 1.263
BrF5 bromine pentafluoride 2 A1 587 403 -184 1.457
BrF5 bromine pentafluoride 3 A1 369 246 -123 1.497
BrF5 bromine pentafluoride 4 B1 312 215 -97 1.449
BrF5 bromine pentafluoride 5 B2 535 404 -131 1.325
BrF5 bromine pentafluoride 6 B2 281 147 -134 1.905
BrF5 bromine pentafluoride 8 E 415 274 -141 1.516
BrF5 bromine pentafluoride 9 E 237 170 -67 1.396
IBr Iodine monobromide 1 Σ 269 223 -46 1.205
AsF5 Arsenic pentafluoride 1 A1' 734 573 -161 1.281
ICl Iodine monochloride 1 Σ 384 320 -65 1.202
SO2Cl2 Sulfuryl chloride 1 A1 1205 998 -207 1.207
SO2Cl2 Sulfuryl chloride 2 A1 577 397 -180 1.453
SO2Cl2 Sulfuryl chloride 3 A1 408 209 -199 1.949
SO2Cl2 Sulfuryl chloride 4 A1 218 110 -108 1.990
SO2Cl2 Sulfuryl chloride 5 A2 282 158 -124 1.785
SO2Cl2 Sulfuryl chloride 6 B1 586 375 -211 1.564
SO2Cl2 Sulfuryl chloride 7 B1 388 207 -181 1.877
SO2Cl2 Sulfuryl chloride 8 B2 1434 1138 -296 1.260
SO2Cl2 Sulfuryl chloride 9 B2 362 211 -151 1.713
AsF5 Arsenic pentafluoride 4 A2" 400 330 -70 1.212
AsF5 Arsenic pentafluoride 5 E' 811 673 -138 1.205
AsF5 Arsenic pentafluoride 6 E' 372 299 -73 1.244
AsF5 Arsenic pentafluoride 8 E" 386 310 -76 1.246
NF3 Nitrogen trifluoride 1 A1 1032 854 -178 1.209
NF3 Nitrogen trifluoride 2 A1 647 525 -122 1.233
NF3 Nitrogen trifluoride 4 E 492 387 -105 1.271
PF3 Phosphorus trifluoride 1 A1 892 711 -181 1.255
PF3 Phosphorus trifluoride 2 A1 487 340 -147 1.431
PF3 Phosphorus trifluoride 3 E 860 698 -162 1.232
PF3 Phosphorus trifluoride 4 E 344 249 -95 1.381
SF4 Sulfur tetrafluoride 1 A1 892 654 -238 1.364
SF4 Sulfur tetrafluoride 3 A1 532 348 -184 1.528
FNO Nitrosyl fluoride 2 A' 766 619 -147 1.238
FNO Nitrosyl fluoride 3 A' 520 401 -119 1.297
FNO3 Fluorine nitrate 5 A' 633 443 -190 1.429
FNO3 Fluorine nitrate 6 A' 455 287 -168 1.583
FNO3 Fluorine nitrate 7 A' 303 203 -100 1.496
FNO3 Fluorine nitrate 8 A" 709 549 -160 1.291
FNO3 Fluorine nitrate 9 A" 152 102 -50 1.493
BrF5 bromine pentafluoride 1 A1 683 489 -194 1.396
ClF+ clorine monofluoride cation 1 Σ 870 1808 938 0.481
ClF3 Chlorine trifluoride 1 A1 752 615 -137 1.222
ClF3 Chlorine trifluoride 2 A1 529 313 -216 1.692
ClF3 Chlorine trifluoride 3 A1 328 116 -212 2.818
ClF3 Chlorine trifluoride 4 B1 328 196 -132 1.673
ClF3 Chlorine trifluoride 6 B2 442 248 -194 1.779
Cl2O Dichlorine monoxide 1 A1 639 506 -133 1.263
Cl2O Dichlorine monoxide 2 A1 296 237 -59 1.249
Cl3PO Phosphoryl chloride 4 E 590 439 -151 1.343
Cl3PO Phosphoryl chloride 5 E 333 241 -92 1.382
Cl3PO Phosphoryl chloride 6 E 187 128 -59 1.463
AsH3+ Arsine cation 2 A1 452 659 207 0.686
PCl5 Phosphorus pentachloride 5 E' 592 446 -146 1.327
PCl5 Phosphorus pentachloride 6 E' 273 194 -79 1.409
PCl5 Phosphorus pentachloride 7 E' 100 61 -39 1.631
PCl5 Phosphorus pentachloride 8 E" 261 190 -71 1.371
BeF2 Beryllium fluoride 1 Σg 769 633 -136 1.214
FOOF Perfluoroperoxide 1 A 1210 782 -428 1.547
BrF3 Bromine trifluoride 1 A1 675 544 -131 1.242
BrF3 Bromine trifluoride 2 A1 552 439 -113 1.257
BrF3 Bromine trifluoride 3 A1 242 158 -84 1.533
BrF3 Bromine trifluoride 4 B1 242 192 -50 1.264
BrF3 Bromine trifluoride 6 B2 350 261 -89 1.342
HSO3F Fluorosulfonic acid 2 A 1486 1141 -345 1.302
HSO3F Fluorosulfonic acid 5 A 896 605 -291 1.482
HSO3F Fluorosulfonic acid 6 A 823 539 -284 1.526
HSO3F Fluorosulfonic acid 7 A 562 353 -209 1.591
HSO3F Fluorosulfonic acid 8 A 551 325 -226 1.693
HSO3F Fluorosulfonic acid 9 A 518 315 -203 1.645
HSO3F Fluorosulfonic acid 10 A 409 270 -139 1.512
HSO3F Fluorosulfonic acid 11 A 390 210 -180 1.858
HSO3F Fluorosulfonic acid 12 A 266 114 -152 2.333
BrOCl BrOCl 2 A' 560 459 -100 1.218
GeCl Germanium monochloride 1 Σ 408 332 -75 1.226
N2O Nitrous oxide 2 Σ 1285 1029 -256 1.249
N2O Nitrous oxide 3 Π 589 372 -217 1.584
S2Cl2 Disulfur dichloride 1 A 546 403 -143 1.355
S2Cl2 Disulfur dichloride 3 A 202 148 -54 1.368
S2Cl2 Disulfur dichloride 4 A 95 71 -24 1.331
S2Cl2 Disulfur dichloride 6 B 244 177 -67 1.375
SiHCl3 Trichlorosilane 2 A1 499 404 -95 1.236
SiHCl3 Trichlorosilane 3 A1 254 206 -48 1.231
SiHCl3 Trichlorosilane 6 E 176 142 -34 1.242
NCl3 nitrogen trichloride 1 A1 538 439 -99 1.226
NCl3 nitrogen trichloride 2 A1 349 289 -60 1.208
NCl3 nitrogen trichloride 3 E 642 521 -121 1.233
NCl3 nitrogen trichloride 4 E 257 208 -49 1.235
Cl3PO Phosphoryl chloride 2 A1 481 345 -136 1.394
Cl3PO Phosphoryl chloride 3 A1 266 189 -77 1.408
SiCl4 Silane, tetrachloro- 1 A1 424 334 -90 1.271
SiCl4 Silane, tetrachloro- 2 E 150 117 -33 1.282
SiCl4 Silane, tetrachloro- 4 T2 221 179 -42 1.233
PCl5 Phosphorus pentachloride 1 A1' 395 293 -102 1.347
PCl5 Phosphorus pentachloride 2 A1' 370 239 -131 1.550
PCl5 Phosphorus pentachloride 3 A2" 465 372 -93 1.250
PCl5 Phosphorus pentachloride 4 A2" 299 224 -75 1.334
S8 Octasulfur 1 A1 475 371 -104 1.282
S8 Octasulfur 2 A1 218 160 -58 1.366
S8 Octasulfur 4 B2 243 188 -55 1.293
S8 Octasulfur 5 E1 471 370 -101 1.272
S8 Octasulfur 6 E1 191 146 -45 1.306
S8 Octasulfur 7 E2 475 384 -91 1.236
S8 Octasulfur 8 E2 152 116 -36 1.309
S8 Octasulfur 11 E3 248 186 -62 1.333
SiF silicon monofluoride 1 Σ 857 673 -184 1.273
PO2 Phosphorus dioxide 2 A1 397 330 -67 1.205
PO2 Phosphorus dioxide 3 B2 1328 2885 1558 0.460
O3 Ozone 3 B2 1042 3020 1977 0.345
OClO Chlorine dioxide 1 A1 946 767 -179 1.233
OClO Chlorine dioxide 2 A1 448 320 -128 1.401
OClO Chlorine dioxide 3 B2 1110 624 -486 1.779
GeCl2 Germanium dichloride 1 A1 409 341 -68 1.200
GeCl2 Germanium dichloride 2 A1 160 129 -31 1.236
SiO Silicon monoxide 1 Σ 1242 955 -286 1.300
NO Nitric oxide 1 Σ 1904 4405 2501 0.432
NO+ nitric oxide cation 1 Σ 2377 1546 -830 1.537
NO2 Nitrogen dioxide 3 B2 1618 2424 806 0.668
NaK Sodium Potassium 1 Σ 124 103 -21 1.206
FO Oxygen monofluoride 1 Σ 1053 2250 1197 0.468
FO Oxygen monofluoride 1 Σ 1053 2250 1197 0.468
C3 carbon trimer 3 Πu 63 225 162 0.282
C3 carbon trimer 3 Πu 63 225 162 0.282
C3 carbon trimer 3 Πu 63 225 162 0.282
C3 carbon trimer 3 Πu 63 225 162 0.282
MgOH magnesium hydroxide 3 Π 188 430 242 0.438
N2O4 Dinitrogen tetroxide 3 Ag 265 186 -79 1.422
N2O4 Dinitrogen tetroxide 7 B2g 657 507 -150 1.296
N2O4 Dinitrogen tetroxide 9 B2u 265 125 -140 2.121
N2O4 Dinitrogen tetroxide 11 B3g 480 354 -126 1.356
N2O4 Dinitrogen tetroxide 12 B3u 425 329 -96 1.293
N2O3 Dinitrogen trioxide 5 A' 627 444 -183 1.412
N2O3 Dinitrogen trioxide 7 A' 205 87 -118 2.350
N2O3 Dinitrogen trioxide 8 A" 414 335 -79 1.235
N2O3 Dinitrogen trioxide 9 A" 63 177 114 0.357
SCl2 Sulfur dichloride 1 A1 525 412 -113 1.273
SCl2 Sulfur dichloride 1 A1 525 412 -113 1.273
SCl2 Sulfur dichloride 1 A1 525 412 -113 1.273
SCl2 Sulfur dichloride 1 A1 525 412 -113 1.273
SCl2 Sulfur dichloride 2 A1 208 150 -58 1.383
SCl2 Sulfur dichloride 2 A1 208 150 -58 1.383
SCl2 Sulfur dichloride 2 A1 208 150 -58 1.383
SCl2 Sulfur dichloride 2 A1 208 150 -58 1.383
SCl2 Sulfur dichloride 3 B2 535 423 -112 1.264
SCl2 Sulfur dichloride 3 B2 535 423 -112 1.264
SCl2 Sulfur dichloride 3 B2 535 423 -112 1.264
SCl2 Sulfur dichloride 3 B2 535 423 -112 1.264
Fe(CO)5 Iron pentacarbonyl 14 E' 105 160 55 0.656
TiO2 Titanium dioxide 1 A1 965 787 -178 1.225
CaOH Calcium monohydroxide 2 Σ 353 539 186 0.655
P2 Phosphorus diatomic 1 Σg 781 519 -262 1.505
P2 Phosphorus diatomic 1 Σg 781 519 -262 1.505
P2 Phosphorus diatomic 1 Σg 781 519 -262 1.505
P2 Phosphorus diatomic 1 Σg 781 519 -262 1.505
P4 Phosphorus tetramer 1 A1 601 444 -156 1.352
P4 Phosphorus tetramer 2 E 361 259 -102 1.392
P4 Phosphorus tetramer 3 T2 467 335 -132 1.392
Se2 Selenium diatomic 1 Σg 385 290 -95 1.329
AsP Arsenic monophosphide 1 Σ 604 406 -198 1.489
PS phosphorus sulfide 1 Σ 739 435 -304 1.699
PS+ phosphorus monosulfide cation 1 Σ 845 569 -276 1.484
CP Carbon monophosphide 1 Σ 1240 924 -315 1.341
SiS silicon monosulfide 1 Σ 750 610 -140 1.229
AsO Arsenic monoxide 1 Σ 967 793 -174 1.219
SiH3F monofluorosilane 3 A1 872 708 -164 1.232
NS Mononitrogen monosulfide 1 Σ 1219 718 -501 1.698
NS+ nitrogen sulfide cation 1 Σ 1415 802 -613 1.765
Si2 Silicon diatomic 1 Σg 511 408 -103 1.254
ClNO2 Nitryl chloride 3 A1 364 290 -74 1.257
HCF Fluoromethylene 3 A' 1189 985 -204 1.208
Fe(CO)5 Iron pentacarbonyl 10 E' 2013 2427 413 0.830
Fe(CO)5 Iron pentacarbonyl 11 E' 645 968 323 0.667
H2S2 HSSH 3 A 515 421 -93 1.221
H2S2 HSSH 4 A 417 326 -91 1.279
SiH3Cl chlorosilane 3 A1 551 452 -99 1.219
F3PO Phosphoryl fluoride 1 A1 1417 1166 -251 1.215
F3PO Phosphoryl fluoride 2 A1 873 638 -235 1.369
F3PO Phosphoryl fluoride 3 A1 472 338 -134 1.398
F3PO Phosphoryl fluoride 4 E 991 748 -243 1.325
F3PO Phosphoryl fluoride 5 E 482 324 -158 1.487
F3PO Phosphoryl fluoride 6 E 336 225 -111 1.494
AlFCl2 Aluminum dichloride fluoride 2 A1 450 365 -85 1.234
S3- Sulfur trimer anion 3 B2 594 -866 -1460 -0.686
S3 Sulfur trimer 1 A1 581 466 -115 1.246
S3 Sulfur trimer 2 A1 281 209 -72 1.344
SiCl2 Dichlorosilylene 2 A1 201 153 -48 1.312
SiCl2 Dichlorosilylene 3 B2 509 421 -88 1.209
AlCl Aluminum monochloride 1 Σ 482 376 -106 1.282
AlF Aluminum monofluoride 1 Σ 802 650 -152 1.234
BrCl Bromine monochloride 1 Σ 444 359 -86 1.239
ND3 Ammonia-d3 2 A1 748 580 -168 1.290
SiCl2 Dichlorosilylene 1 A1 522 423 -98 1.232
HPO HPO 2 A' 1188 909 -279 1.307
HPO HPO 3 A' 986 783 -202 1.258
BrF+ bromine fluoride cation 1 Σ 750 1644 894 0.456
HOClO Chlorous acid 2 A 1173 971 -202 1.208
HOClO Chlorous acid 4 A 592 309 -282 1.912
SiCl Clorosilylidyne 1 Σ 536 420 -116 1.276
SiH- silicon monohydride anion 1 Σ 2175 1653 -522 1.315
SiH- silicon monohydride anion 1 Σ 2175 1653 -522 1.316
SiH- silicon monohydride anion 1 Σ 2175 1653 -522 1.315
SiH- silicon monohydride anion 1 Σ 2175 1653 -522 1.316
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1101 -422 1.384
N2F2 Dinitrogen difluoride, (E)- 2 Ag 1018 830 -188 1.227
N2F2 Dinitrogen difluoride, (E)- 3 Ag 603 489 -114 1.233
N2F2 Dinitrogen difluoride, (E)- 4 Au 364 292 -72 1.247
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 343 -80 1.234
PO- phosphorus monoxide anion 1 Σ 1000 824 -176 1.214
PO Phosphorus monoxide 1 Σ 1233 4978 3744 0.248
PO+ phosphorus monoxide cation 1 Σ 1405 919 -486 1.530
PF+ phosphorus monofluoride cation 1 Σ 1053 806 -247 1.306
PCl phosphorus chloride 1 Σ 577 466 -111 1.237
ClOO chloroperoxy radical 2 A' 414 1075 661 0.385
ClOO chloroperoxy radical 3 A' 201 439 238 0.459
PN+ phosphorus nitride cation 1 Σ 1200 773 -427 1.552
ClONO2 Chlorine nitrate 3 A' 809 659 -150 1.227
ClONO2 Chlorine nitrate 5 A' 563 410 -153 1.374
ClONO2 Chlorine nitrate 6 A' 434 276 -158 1.571
ClONO2 Chlorine nitrate 7 A' 273 191 -82 1.429
ClONO2 Chlorine nitrate 8 A" 711 574 -137 1.239
ClONO2 Chlorine nitrate 9 A" 124 96 -27 1.283
BF Boron monofluoride 1 Σ 1402 1093 -309 1.283
H3O+ hydronium 2 A1 954 485 -470 1.968
SF5Cl sulfur chloropentafluoride 1 A1 855 652 -203 1.311
SF5Cl sulfur chloropentafluoride 2 A1 707 502 -205 1.407
SF5Cl sulfur chloropentafluoride 3 A1 602 394 -208 1.527
SF5Cl sulfur chloropentafluoride 4 A1 402 277 -125 1.450
SF5Cl sulfur chloropentafluoride 5 B1 625 298 -327 2.100
SF5Cl sulfur chloropentafluoride 7 B2 505 209 -296 2.417
SF5Cl sulfur chloropentafluoride 8 E 909 731 -178 1.244
SF5Cl sulfur chloropentafluoride 9 E 579 342 -237 1.693
SF5Cl sulfur chloropentafluoride 10 E 441 263 -178 1.679
SF5Cl sulfur chloropentafluoride 11 E 397 166 -231 2.396
GeH2 germylene 1 A1 1856 928 -928 1.999
GeH2 germylene 2 A1 916 1799 883 0.509
SF2 sulfur difluoride 1 A1 839 681 -157 1.231
SF2 sulfur difluoride 2 A1 355 244 -111 1.455
SF2 sulfur difluoride 3 B2 813 675 -138 1.205
HNO Nitrosyl hydride 3 A' 1501 1176 -325 1.277
N2H2 trans-diazine 3 Ag 1529 1268 -261 1.206
SCN thiocyanato radical 1 Σ 1942 2830 888 0.686
PF phosphorus monofluoride 1 Σ 847 680 -167 1.245
ClOO chloroperoxy radical 1 A' 1443 3033 1590 0.476
PN Phosphorus mononitride 1 Σ 1337 797 -540 1.678
Mg2 Magnesium diatomic 1 Σg 51 17 -34 2.928
Mg2 Magnesium diatomic 1 Σg 51 17 -34 2.928
Mg2 Magnesium diatomic 1 Σg 51 17 -34 2.928
Mg2 Magnesium diatomic 1 Σg 51 17 -34 2.928
SiCl3 trichlorosilyl radical 1 A1 470 383 -87 1.228
B2H6 Diborane 11 B2g 850 626 -224 1.357
BCl boron monochloride 1 Σ 840 673 -167 1.249
GeO Germanium monoxide 1 Σ 986 794 -191 1.241
SSO Disulfur monoxide 3 A' 380 296 -84 1.282
OBrO OBrO 3 B2 849 541 -308 1.569
BrOBr Bromine oxide 1 A1 533 419 -114 1.273
MgCl magnesium monochloride 1 Σ 462 385 -77 1.200
ClO Monochlorine monoxide 1 Σ 854 1252 399 0.682
ClO Monochlorine monoxide 1 Σ 854 1252 399 0.682
ClO Monochlorine monoxide 1 Σ 854 1252 399 0.682
ClO Monochlorine monoxide 1 Σ 854 1252 399 0.682
S2 Sulfur diatomic 1 Σg 726 503 -223 1.443
CaCl calcium monochloride 1 Σ 368 300 -67 1.224
H2OH2O water dimer 10 A" 523 780 257 0.670
H2OH2O water dimer 11 A" 108 190 82 0.567
H2OH2O water dimer 12 A" 88 141 53 0.623
F3- trifluoride anion 1 Σg 461 359 -102 1.284
H2POH Phosphinous acid 6 A' 797 642 -155 1.241
H2POH Phosphinous acid 9 A" 375 229 -147 1.642
AsN Arsenic mononitride 1 Σ 1069 567 -501 1.884
SF3 Sulfur trifluoride 5 A" 682 987 305 0.691
ClS2 Sulfur chloride 1 A' 662 1081 419 0.612
H2OH2O water dimer 7 A' 143 218 75 0.656
H2OH2O water dimer 8 A' 103 203 100 0.508
ZnCH3 Zinc monomethyl 6 E 315 595 280 0.529
NNS Nitrogen sulfide 1 Σ 2048 1411 -637 1.451
BrONO Bromine nitrite 2 A' 836 650 -186 1.286
BrONO Bromine nitrite 4 A' 391 269 -123 1.457
ONONO Nitrosyl nitrite 9 B2 380 178 -202 2.137
ONONO Nitrosyl nitrite 1 A1 1740 1380 -360 1.260
ONONO Nitrosyl nitrite 2 A1 974 774 -200 1.259
ONONO Nitrosyl nitrite 3 A1 395 312 -83 1.267
ONONO Nitrosyl nitrite 7 B2 1697 1348 -349 1.259
ONONO Nitrosyl nitrite 8 B2 705 563 -141 1.251