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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 BLYP/6-31G
Calculated values were scaled by 0.9924.

Species Name mode Symmetry Experiment Theory difference ratio
CH3CONH2 Acetamide 20 A 259 421 162 0.614
C3H4O2 β–Propiolactone 21 A" 113 177 64 0.638
CCl4 Carbon tetrachloride 3 T2 776 633 -143 1.225
CH3COOH Acetic acid 11 A' 657 541 -116 1.215
CH3COOH Acetic acid 18 A" 93 66 -27 1.399
CH3OH Methyl alcohol 12 A" 200 341 141 0.587
CH3OH Methyl alcohol 12 A" 200 346 146 0.578
CH3OH Methyl alcohol 12 A" 200 341 141 0.587
CH3OH Methyl alcohol 12 A" 200 346 146 0.578
CH3COCH3 Acetone 12 A2 77 52 -25 1.481
CH3CCl3 Ethane, 1,1,1-trichloro- 10 E 724 581 -143 1.245
CHCl3 Chloroform 5 E 774 623 -151 1.243
C2H6O2S Dimethyl sulfone 6 A1 1013 779 -234 1.300
C2H6O2S Dimethyl sulfone 7 A1 703 490 -213 1.433
C2H6O2S Dimethyl sulfone 8 A1 496 330 -166 1.502
C2H6O2S Dimethyl sulfone 9 A1 294 198 -96 1.482
C2H6O2S Dimethyl sulfone 13 A2 326 187 -139 1.739
C2H6O2S Dimethyl sulfone 17 B1 1269 1021 -248 1.243
C2H6O2S Dimethyl sulfone 19 B1 396 254 -142 1.560
C2H6O2S Dimethyl sulfone 20 B1 262 145 -117 1.807
CH3Cl Methyl chloride 3 A1 732 609 -123 1.202
CH2Br2 dibromomethane 9 B2 653 531 -122 1.231
CH3NH2 methyl amine 9 A' 780 589 -191 1.323
C2H6O2S Dimethyl sulfone 26 B2 771 560 -211 1.376
C2H6O2S Dimethyl sulfone 27 B2 465 281 -184 1.655
CH2ClBr Methane, bromochloro- 4 A' 744 605 -139 1.229
CH3CH2Cl Ethyl chloride 10 A' 677 555 -122 1.221
HNCO Isocyanic acid 4 A' 777 598 -178 1.298
HNCO Isocyanic acid 6 A" 656 526 -131 1.249
CH3CH2NH2 Ethylamine 13 A' 773 627 -146 1.233
CH2Cl2 Methylene chloride 9 B2 758 611 -147 1.241
CHONH2 formamide 12 A" 289 495 206 0.583
CH3SCH3 Dimethyl sulfide 7 A1 282 231 -51 1.222
CHBr3 bromoform 5 E 669 550 -119 1.217
CH3COCl Acetyl Chloride 9 A' 445 366 -79 1.217
CH3COCl Acetyl Chloride 15 A" 166 127 -39 1.306
CH3CHClCH3 Propane, 2-chloro- 12 A' 633 519 -114 1.220
CH3CHClCH3 Propane, 2-chloro- 12 A' 633 519 -114 1.221
CH3CHClCH3 Propane, 2-chloro- 12 A' 633 519 -114 1.220
CH3CHClCH3 Propane, 2-chloro- 12 A' 633 519 -114 1.221
CCl2O Phosgene 2 A1 567 471 -96 1.203
CCl2O Phosgene 5 B2 849 698 -151 1.217
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 227 -49 1.214
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 227 -49 1.215
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 227 -49 1.214
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 227 -49 1.215
CHF2Cl difluorochloromethane 6 A' 413 341 -72 1.212
CBrCl3 Methane, bromotrichloro- 4 E 775 620 -155 1.250
CF3Cl Methane, chlorotrifluoro- 3 A1 476 393 -83 1.212
CFCl3 Trichloromonofluoromethane 2 A1 535 442 -93 1.210
CFCl3 Trichloromonofluoromethane 4 E 847 685 -162 1.237
CBr2F2 Methane, dibromodifluoro- 3 A1 140 282 142 0.496
CBr2F2 Methane, dibromodifluoro- 8 B2 831 684 -147 1.214
C3F8 perfluoropropane 13 A2 276 208 -68 1.325
CF2Cl2 difluorodichloromethane 3 A1 458 378 -80 1.211
CF2Cl2 difluorodichloromethane 6 B1 902 743 -159 1.214
C2F6 hexafluoroethane 4 A1u 68 51 -17 1.320
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 523 -109 1.207
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 59 -16 1.280
CH2ClCHClCH3 Propane, 1,2-dichloro- 20 A 750 615 -135 1.220
CH2ClCHClCH3 Propane, 1,2-dichloro- 21 A 685 555 -130 1.234
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 97 -21 1.211
CH2ClCH2Cl Ethane, 1,2-dichloro- 17 Bu 728 594 -134 1.226
C3H6O 2-Propen-1-ol 24 A 188 104 -84 1.815
CH3OCHO methyl formate 18 A" 130 74 -56 1.758
CO2 Carbon dioxide 3 Πu 667 526 -141 1.268
C2Cl4 Tetrachloroethylene 4 Au 110 87 -23 1.265
C5H8 Cyclopentene 18 A' 254 112 -142 2.278
C4H8O2 1,4-Dioxane 19 Au 288 229 -59 1.258
C4H8 cyclobutane 6 A1 199 138 -61 1.445
CH2N4 1H-Tetrazole 10 A' 969 795 -174 1.219
CH2N4 1H-Tetrazole 11 A' 925 711 -214 1.302
C2H4O3 trioxolane124 19 B 926 760 -166 1.219
C2H4O3 trioxolane124 21 B 193 147 -46 1.313
C2H2N4 sym-tetrazine 18 B3u 254 130 -124 1.954
N2H4 Hydrazine 6 A 780 593 -187 1.315
N2H4 Hydrazine 12 B 966 626 -340 1.543
HOCN cyanic acid 5 A' 460 371 -89 1.240
C4H6O2 2,3-Butanedione 9 Ag 614 507 -107 1.210
C4H6O2 2,3-Butanedione 21 Bg 240 96 -144 2.503
C2H3NO3 Oxamic acid 15 A' 328 260 -68 1.260
C2H3NO3 Oxamic acid 16 A" 984 769 -215 1.280
C2H3NO3 Oxamic acid 17 A" 815 658 -157 1.238
C2H3NO3 Oxamic acid 18 A" 745 618 -127 1.205
C2H3NO3 Oxamic acid 21 A" 162 82 -80 1.978
Cl2CS Thiophosgene 2 A1 505 418 -87 1.208
Cl2CS Thiophosgene 5 B2 816 633 -183 1.289
C5H12 Propane, 2,2-dimethyl- 12 T1 203 303 100 0.669
C2H3NO3 Oxamic acid 3 A' 2600 3410 810 0.762
C3H6O Oxetane 7 A1 1018 805 -213 1.265
C3H6O Oxetane 8 A1 908 756 -152 1.200
C3H6O Oxetane 23 B2 1228 932 -296 1.318
HCNO fulminic acid 5 Π 224 158 -66 1.418
C3O2 Carbon suboxide 7 Πu 61 147 86 0.415
C6H10 1,5-Hexadiene 14 Ag 351 261 -90 1.343
C6H10 1,5-Hexadiene 29 Bg 264 175 -89 1.509
CBr4 Carbon tetrabromide 3 T2 672 554 -118 1.213
C5H8 1,4-Pentadiene 16 A 137 295 158 0.464
CH2FCl fluorochloromethane 5 A' 760 614 -146 1.239
COBr2 Carbonic dibromide 4 B1 757 468 -289 1.618
COBr2 Carbonic dibromide 6 B2 512 301 -211 1.700
CH3NO3 Methyl nitrate 11 A' 578 456 -122 1.267
CH3ONO Methyl nitrite 9 A' 627 481 -146 1.304
CH3ONO Methyl nitrite 10 A' 346 277 -69 1.250
CH3ONO Methyl nitrite 15 A" 186 64 -122 2.900
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 175 -52 1.294
CH3SSCH3 Disulfide, dimethyl 10 A 509 393 -116 1.294
CH3SSCH3 Disulfide, dimethyl 11 A 240 186 -54 1.292
CH3SSCH3 Disulfide, dimethyl 13 A 117 76 -41 1.531
CH3SSCH3 Disulfide, dimethyl 23 B 274 211 -63 1.296
CH2D2 methane-d2 6 B1 3013 2267 -746 1.329
CH2D2 methane-d2 8 B2 2234 3065 831 0.729
CDCl3 trichloromethane-d 5 E 749 612 -137 1.223
LiOH lithium hydroxide 3 Π 257 405 148 0.634
FCN Cyanogen fluoride 3 Π 451 372 -79 1.212
CaO Calcium monoxide 1 Σ 732 537 -195 1.364
GeO2 Germanium dioxide 3 Πu 196 117 -79 1.678
SiF2 Silicon difluoride 2 A1 345 266 -79 1.298
SiF2 Silicon difluoride 2 A1 278 212 -66 1.313
C4H6O Cyclobutanone 12 A2 1163 938 -225 1.240
C4H6O Cyclobutanone 13 A2 909 654 -255 1.390
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 350 -106 1.304
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 350 -106 1.303
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 350 -106 1.304
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 350 -106 1.303
CCl2 dichloromethylene 2 A1 335 260 -75 1.290
CCl2 dichloromethylene 3 B2 758 559 -199 1.356
C4H6S Thiophene, 2,5-dihydro- 27 B2 665 552 -113 1.204
CH3OO methylperoxy radical 6 A' 1117 928 -189 1.203
CH3OO methylperoxy radical 12 A" 170 119 -51 1.424
SF6 Sulfur Hexafluoride 5 T2g 525 298 -227 1.760
SF6 Sulfur Hexafluoride 6 T2u 347 190 -157 1.825
C6H8 1,3,5-Hexatriene, (Z)- 36 B2 243 348 105 0.697
SF6 Sulfur Hexafluoride 4 T1u 616 353 -263 1.744
C4H9N Cyclobutylamine 21 A' 174 120 -54 1.448
SF6 Sulfur Hexafluoride 1 A1g 774 545 -228 1.418
SF6 Sulfur Hexafluoride 2 Eg 642 518 -124 1.240
SF6 Sulfur Hexafluoride 3 T1u 948 785 -163 1.207
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 107 -251 3.357
CF2 Difluoromethylene 2 A1 667 535 -132 1.247
CH2OH Hydroxymethyl radical 9 A 234 402 168 0.582
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 877 -259 1.295
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 158 -106 1.671
SO2F2 Sulfuryl fluoride 1 A1 1269 873 -396 1.454
SO2F2 Sulfuryl fluoride 2 A1 848 597 -251 1.421
SO2F2 Sulfuryl fluoride 3 A1 544 325 -219 1.672
SO2F2 Sulfuryl fluoride 4 A1 385 199 -186 1.938
SO2F2 Sulfuryl fluoride 5 A2 388 212 -176 1.826
SO2F2 Sulfuryl fluoride 6 B1 885 647 -238 1.368
SO2F2 Sulfuryl fluoride 7 B1 539 300 -239 1.797
SO2F2 Sulfuryl fluoride 8 B2 1502 994 -508 1.510
SO2F2 Sulfuryl fluoride 9 B2 553 314 -239 1.763
OH- hydroxide anion 1 Σ 3738 2990 -748 1.250
OH Hydroxyl radical 1 Σ 3738 3281 -456 1.139
OH+ hydoxyl cation 1 Σ 3113 2711 -402 1.148
CF Fluoromethylidyne 1 Σ 1308 1086 -222 1.205
CCl carbon monochloride 1 Σ 877 684 -193 1.283
CCl+ carbon monochloride cation 1 Σ 1175 934 -241 1.258
HCCF Fluoroacetylene 5 Π 367 285 -82 1.287
C4H6 Methylenecyclopropane 17 B1 360 284 -76 1.266
SO3 Sulfur trioxide 1 A1' 1065 719 -346 1.481
SO3 Sulfur trioxide 2 A2" 498 268 -230 1.858
SO3 Sulfur trioxide 3 E' 1391 920 -471 1.512
SO3 Sulfur trioxide 4 E' 530 330 -200 1.606
SeS- selenium monosulfide anion 1 Σ 469 359 -110 1.305
SeS Selenium monosulfide 1 Σ 556 435 -121 1.277
SiH2Cl2 dichlorosilane 3 A1 527 426 -101 1.237
SiH2Cl2 dichlorosilane 4 A1 188 151 -37 1.247
SiH2Cl2 dichlorosilane 9 B2 590 483 -107 1.222
SeO2 Selenium dioxide 1 A1 922 765 -157 1.205
SeO2 Selenium dioxide 2 A1 373 295 -78 1.263
SeO2 Selenium dioxide 3 B2 966 804 -161 1.200
SO2 Sulfur dioxide 1 A1 1151 824 -327 1.397
SO2 Sulfur dioxide 2 A1 518 359 -159 1.442
SO2 Sulfur dioxide 3 B2 1362 913 -449 1.491
C2Cl2+ dichloroacetylene cation 5 Πu 233 159 -74 1.467
PCl3 Phosphorus trichloride 1 A1 504 397 -107 1.268
PCl3 Phosphorus trichloride 2 A1 252 179 -73 1.408
PCl3 Phosphorus trichloride 3 E 482 392 -90 1.230
PCl3 Phosphorus trichloride 4 E 198 130 -68 1.518
HClO4 perchloric acid 2 A' 1307 900 -407 1.453
HClO4 perchloric acid 3 A' 1180 717 -463 1.646
HClO4 perchloric acid 4 A' 1038 626 -412 1.658
HClO4 perchloric acid 5 A' 711 414 -297 1.719
HClO4 perchloric acid 6 A' 569 282 -287 2.020
HClO4 perchloric acid 7 A' 548 260 -288 2.107
HClO4 perchloric acid 8 A' 405 169 -236 2.395
HClO4 perchloric acid 9 A" 1242 718 -524 1.729
HClO4 perchloric acid 10 A" 576 281 -295 2.047
HClO4 perchloric acid 11 A" 408 182 -226 2.240
HClO4 perchloric acid 12 A" 191 -75 -266 -2.530
ClFO3 Perchloryl fluoride 1 A1 1061 640 -421 1.657
ClFO3 Perchloryl fluoride 2 A1 715 459 -256 1.557
ClFO3 Perchloryl fluoride 3 A1 549 267 -282 2.055
ClFO3 Perchloryl fluoride 4 E 1315 734 -581 1.792
ClFO3 Perchloryl fluoride 5 E 589 286 -303 2.059
ClFO3 Perchloryl fluoride 6 E 405 173 -232 2.340
SiO2 silicon dioxide 3 Πu 273 166 -107 1.647
BF3+ boron trifluoride cation 3 E' 1662 978 -684 1.700
BF3+ boron trifluoride cation 4 E' 411 235 -176 1.752
H2SO4 Sulfuric acid 3 A 1136 836 -300 1.359
H2SO4 Sulfuric acid 4 A 831 538 -293 1.545
H2SO4 Sulfuric acid 5 A 548 324 -224 1.692
H2SO4 Sulfuric acid 6 A 422 272 -149 1.549
H2SO4 Sulfuric acid 7 A 379 194 -184 1.949
H2SO4 Sulfuric acid 8 A 224 133 -91 1.684
H2SO4 Sulfuric acid 10 B 1452 1131 -321 1.284
H2SO4 Sulfuric acid 11 B 1157 927 -230 1.249
H2SO4 Sulfuric acid 12 B 882 596 -286 1.480
H2SO4 Sulfuric acid 13 B 558 307 -251 1.820
H2SO4 Sulfuric acid 14 B 506 290 -216 1.748
H2SO4 Sulfuric acid 15 B 288 160 -128 1.797
CCl3 Trichloromethyl radical 3 E 898 707 -191 1.271
HNO3 Nitric acid 6 A' 647 519 -128 1.247
HNO3 Nitric acid 7 A' 579 477 -102 1.214
SOCl2 thionyl chloride 1 A' 1251 923 -328 1.356
SOCl2 thionyl chloride 2 A' 492 342 -150 1.440
NF2 Difluoroamino radical 2 A1 573 433 -140 1.322
SOCl2 thionyl chloride 3 A' 344 221 -123 1.557
SOCl2 thionyl chloride 4 A' 194 106 -88 1.829
SOCl2 thionyl chloride 5 A" 455 341 -114 1.336
SOCl2 thionyl chloride 6 A" 284 196 -88 1.452
SiF4 Silicon tetrafluoride 1 A1 800 656 -144 1.219
SiF4 Silicon tetrafluoride 2 E 268 205 -63 1.308
SiF4 Silicon tetrafluoride 4 T2 389 309 -80 1.260
AsF5 Arsenic pentafluoride 4 A2" 400 328 -72 1.221
AsF5 Arsenic pentafluoride 6 E' 372 295 -77 1.263
AsF5 Arsenic pentafluoride 8 E" 386 307 -79 1.259
O2 Oxygen diatomic 1 Σg 1580 1292 -288 1.223
Cl2 Chlorine diatomic 1 Σg 560 437 -123 1.282
Cl2 Chlorine diatomic 1 Σg 560 437 -123 1.282
Cl2 Chlorine diatomic 1 Σg 560 437 -123 1.282
Cl2 Chlorine diatomic 1 Σg 560 437 -123 1.282
PF5 Phosphorus pentafluoride 1 A1' 816 618 -198 1.321
PF5 Phosphorus pentafluoride 4 A2" 575 401 -174 1.433
BrF3 Bromine trifluoride 1 A1 675 487 -188 1.386
BrF3 Bromine trifluoride 2 A1 552 431 -121 1.280
BrF3 Bromine trifluoride 3 A1 242 105 -137 2.306
BrF3 Bromine trifluoride 4 B1 242 188 -54 1.286
BrF3 Bromine trifluoride 6 B2 350 206 -144 1.698
PF5 Phosphorus pentafluoride 6 E' 533 370 -163 1.441
PF5 Phosphorus pentafluoride 7 E' 174 136 -38 1.283
HSO3F Fluorosulfonic acid 2 A 1486 1115 -371 1.333
HSO3F Fluorosulfonic acid 3 A 1243 957 -286 1.299
HSO3F Fluorosulfonic acid 4 A 1150 853 -297 1.348
HSO3F Fluorosulfonic acid 5 A 896 624 -272 1.436
HSO3F Fluorosulfonic acid 6 A 823 563 -260 1.461
HSO3F Fluorosulfonic acid 7 A 562 324 -238 1.733
HSO3F Fluorosulfonic acid 8 A 551 304 -247 1.813
HSO3F Fluorosulfonic acid 9 A 518 302 -216 1.715
HSO3F Fluorosulfonic acid 10 A 409 255 -154 1.606
HSO3F Fluorosulfonic acid 11 A 390 196 -194 1.995
HSO3F Fluorosulfonic acid 12 A 266 138 -128 1.922
PF5 Phosphorus pentafluoride 8 E" 520 344 -176 1.511
HF Hydrogen fluoride 1 Σ 4138 3546 -592 1.167
NH3 Ammonia 2 A1 950 492 -458 1.932
MgF2 Magnesium fluoride 3 Πu 165 106 -59 1.553
F2O Difluorine monoxide 2 A1 461 357 -104 1.291
F2SO Thionyl Fluoride 1 A' 1335 967 -368 1.380
F2SO Thionyl Fluoride 2 A' 808 622 -187 1.300
F2SO Thionyl Fluoride 3 A' 530 330 -200 1.607
F2SO Thionyl Fluoride 4 A' 378 192 -186 1.969
F2SO Thionyl Fluoride 5 A" 747 605 -142 1.234
F2SO Thionyl Fluoride 6 A" 393 252 -140 1.556
FOOF Perfluoroperoxide 1 A 1210 974 -236 1.243
FOOF Perfluoroperoxide 4 A 202 167 -35 1.213
NF3 Nitrogen trifluoride 2 A1 647 489 -158 1.322
NF3 Nitrogen trifluoride 3 E 907 743 -164 1.220
NF3 Nitrogen trifluoride 4 E 492 360 -132 1.369
PF3 Phosphorus trifluoride 1 A1 892 730 -162 1.222
PF3 Phosphorus trifluoride 2 A1 487 335 -152 1.455
PF3 Phosphorus trifluoride 4 E 344 235 -109 1.462
SF4 Sulfur tetrafluoride 1 A1 892 661 -230 1.348
SF4 Sulfur tetrafluoride 3 A1 532 314 -218 1.693
SF4 Sulfur tetrafluoride 4 A1 228 93 -135 2.439
SF4 Sulfur tetrafluoride 5 A2 412 292 -120 1.412
SF4 Sulfur tetrafluoride 6 B1 865 680 -185 1.272
SF4 Sulfur tetrafluoride 7 B1 353 216 -137 1.632
SF4 Sulfur tetrafluoride 9 B2 475 328 -147 1.449
GeCl Germanium monochloride 1 Σ 408 335 -72 1.216
HNO2 Nitrous acid 5 A' 596 475 -120 1.254
HN3 hydrogen azide 6 A" 607 504 -103 1.204
FNO3 Fluorine nitrate 5 A' 633 527 -106 1.202
FNO3 Fluorine nitrate 6 A' 455 363 -92 1.255
FNO3 Fluorine nitrate 7 A' 303 211 -92 1.433
FNO3 Fluorine nitrate 8 A" 709 573 -136 1.237
BrF5 bromine pentafluoride 1 A1 683 484 -199 1.411
BrF5 bromine pentafluoride 2 A1 587 439 -148 1.336
BrF5 bromine pentafluoride 3 A1 369 196 -173 1.884
BrF5 bromine pentafluoride 4 B1 312 197 -115 1.582
BrF5 bromine pentafluoride 5 B2 535 419 -116 1.278
BrF5 bromine pentafluoride 6 B2 281 132 -149 2.132
BrF5 bromine pentafluoride 8 E 415 244 -171 1.704
BrF5 bromine pentafluoride 9 E 237 135 -102 1.757
Cl2O Dichlorine monoxide 2 A1 296 230 -66 1.288
Cl2O Dichlorine monoxide 3 B2 686 540 -146 1.270
SO2Cl2 Sulfuryl chloride 1 A1 1205 823 -382 1.464
SO2Cl2 Sulfuryl chloride 2 A1 577 373 -204 1.546
SO2Cl2 Sulfuryl chloride 3 A1 408 230 -178 1.777
SO2Cl2 Sulfuryl chloride 4 A1 218 106 -112 2.065
SO2Cl2 Sulfuryl chloride 5 A2 282 155 -127 1.819
SO2Cl2 Sulfuryl chloride 6 B1 586 366 -220 1.599
SO2Cl2 Sulfuryl chloride 7 B1 388 212 -176 1.827
SO2Cl2 Sulfuryl chloride 8 B2 1434 951 -483 1.508
SO2Cl2 Sulfuryl chloride 9 B2 362 200 -162 1.807
NH2OH hydroxylamine 6 A' 895 743 -152 1.204
ZnCN Zinc monocyanide 3 Π 212 111 -101 1.913
ZnCl Zinc monochloride 1 Σ 391 321 -69 1.216
BrOCl BrOCl 1 A' 676 536 -140 1.261
KF Potassium Fluoride 1 Σ 428 351 -77 1.219
SiCl4 Silane, tetrachloro- 4 T2 221 176 -45 1.256
PCl5 Phosphorus pentachloride 1 A1' 395 277 -118 1.427
PCl5 Phosphorus pentachloride 2 A1' 370 218 -152 1.701
PCl5 Phosphorus pentachloride 3 A2" 465 341 -124 1.365
PCl5 Phosphorus pentachloride 4 A2" 299 215 -84 1.391
PCl5 Phosphorus pentachloride 5 E' 592 413 -179 1.432
PCl5 Phosphorus pentachloride 6 E' 273 188 -85 1.454
PCl5 Phosphorus pentachloride 7 E' 100 58 -42 1.728
PCl5 Phosphorus pentachloride 8 E" 261 183 -78 1.423
O3 Ozone 2 A1 705 574 -131 1.229
O3 Ozone 3 B2 1042 792 -250 1.316
OClO Chlorine dioxide 1 A1 946 633 -313 1.495
OClO Chlorine dioxide 2 A1 448 270 -178 1.657
OClO Chlorine dioxide 3 B2 1110 644 -467 1.725
GeCl2 Germanium dichloride 1 A1 409 331 -78 1.235
GeCl2 Germanium dichloride 2 A1 160 125 -35 1.280
N2O Nitrous oxide 3 Π 589 441 -148 1.336
S2Cl2 Disulfur dichloride 1 A 546 445 -101 1.227
NS+ nitrogen sulfide cation 1 Σ 1415 1175 -240 1.204
S2Cl2 Disulfur dichloride 2 A 466 336 -130 1.388
S2Cl2 Disulfur dichloride 3 A 202 149 -53 1.357
S2Cl2 Disulfur dichloride 4 A 95 66 -29 1.430
S2Cl2 Disulfur dichloride 5 B 461 339 -122 1.359
S2Cl2 Disulfur dichloride 6 B 244 164 -80 1.485
SiHCl3 Trichlorosilane 2 A1 499 398 -101 1.254
SiHCl3 Trichlorosilane 3 A1 254 202 -52 1.259
SiHCl3 Trichlorosilane 5 E 600 495 -105 1.213
SiHCl3 Trichlorosilane 6 E 176 139 -37 1.262
NCl3 nitrogen trichloride 2 A1 349 263 -86 1.327
NCl3 nitrogen trichloride 3 E 642 482 -160 1.332
NCl3 nitrogen trichloride 4 E 257 191 -66 1.349
Cl3PO Phosphoryl chloride 1 A1 1322 1010 -312 1.308
Cl3PO Phosphoryl chloride 2 A1 481 336 -145 1.433
Cl3PO Phosphoryl chloride 3 A1 266 182 -84 1.459
Cl3PO Phosphoryl chloride 4 E 590 423 -167 1.394
Cl3PO Phosphoryl chloride 5 E 333 229 -104 1.453
Cl3PO Phosphoryl chloride 6 E 187 125 -62 1.493
SiCl4 Silane, tetrachloro- 1 A1 424 329 -95 1.290
SiCl4 Silane, tetrachloro- 2 E 150 115 -35 1.301
SiCl4 Silane, tetrachloro- 3 T2 621 513 -108 1.209
N2O4 Dinitrogen tetroxide 7 B2g 657 536 -121 1.226
N2O4 Dinitrogen tetroxide 9 B2u 265 162 -103 1.638
N2O4 Dinitrogen tetroxide 11 B3g 480 396 -84 1.214
N2O4 Dinitrogen tetroxide 12 B3u 425 349 -76 1.217
Cu2 Copper dimer 1 Σg 265 399 134 0.663
NCl nitrogen monochloride 1 Σ 828 674 -154 1.229
AlS Aluminum sulfide 1 Σ 617 513 -105 1.204
PS phosphorus sulfide 1 Σ 739 598 -141 1.235
PS+ phosphorus monosulfide cation 1 Σ 845 686 -159 1.231
SiS silicon monosulfide 1 Σ 750 624 -126 1.202
N2O3 Dinitrogen trioxide 7 A' 205 163 -42 1.260
N2O3 Dinitrogen trioxide 9 A" 63 129 66 0.488
SCl2 Sulfur dichloride 1 A1 525 405 -120 1.296
SCl2 Sulfur dichloride 1 A1 525 405 -120 1.296
SeO Selenium monoxide 1 Σ 915 756 -159 1.210
SCl2 Sulfur dichloride 1 A1 525 405 -120 1.296
SCl2 Sulfur dichloride 1 A1 525 405 -120 1.296
SCl2 Sulfur dichloride 2 A1 208 142 -66 1.462
SCl2 Sulfur dichloride 2 A1 208 142 -66 1.462
SCl2 Sulfur dichloride 2 A1 208 142 -66 1.462
SCl2 Sulfur dichloride 2 A1 208 142 -66 1.462
SCl2 Sulfur dichloride 3 B2 535 396 -139 1.350
SCl2 Sulfur dichloride 3 B2 535 396 -139 1.350
SCl2 Sulfur dichloride 3 B2 535 396 -139 1.350
SCl2 Sulfur dichloride 3 B2 535 396 -139 1.350
ClNO2 Nitryl chloride 6 B2 408 334 -74 1.221
S8 Octasulfur 1 A1 475 373 -102 1.272
S8 Octasulfur 2 A1 218 164 -54 1.327
S8 Octasulfur 3 B1 411 208 -203 1.977
S8 Octasulfur 4 B2 243 175 -68 1.387
S8 Octasulfur 5 E1 471 367 -104 1.283
S8 Octasulfur 6 E1 191 147 -44 1.298
S8 Octasulfur 7 E2 475 364 -111 1.307
S8 Octasulfur 8 E2 152 106 -46 1.432
NO3 Nitrogen trioxide 3 E' 1492 1008 -485 1.481
S8 Octasulfur 10 E3 437 287 -150 1.523
S8 Octasulfur 11 E3 248 186 -62 1.334
PO2 Phosphorus dioxide 1 A1 1076 801 -275 1.343
PO2 Phosphorus dioxide 2 A1 397 310 -87 1.280
PO2 Phosphorus dioxide 3 B2 1328 890 -437 1.491
CaOH Calcium monohydroxide 2 Σ 353 564 211 0.625
CaOH Calcium monohydroxide 3 Π 609 364 -245 1.673
C4 Carbon tetramer 4 Πg 323 94 -229 3.454
C4 Carbon tetramer 5 Πu 160 127 -33 1.262
P4 Phosphorus tetramer 1 A1 601 480 -121 1.252
P4 Phosphorus tetramer 2 E 361 285 -76 1.267
P4 Phosphorus tetramer 3 T2 467 365 -102 1.279
Se2 Selenium diatomic 1 Σg 385 308 -77 1.250
S3- Sulfur trimer anion 3 B2 594 418 -176 1.422
AlCl Aluminum monochloride 1 Σ 482 393 -89 1.226
C3 carbon trimer 3 Πu 63 183 119 0.347
C3 carbon trimer 3 Πu 63 183 119 0.347
C3 carbon trimer 3 Πu 63 183 119 0.347
C3 carbon trimer 3 Πu 63 183 119 0.347
AlFCl2 Aluminum dichloride fluoride 2 A1 450 367 -83 1.226
ND3 Ammonia-d3 2 A1 748 376 -372 1.987
S3 Sulfur trimer 1 A1 581 446 -135 1.301
S3 Sulfur trimer 2 A1 281 192 -89 1.466
S3 Sulfur trimer 3 B2 680 479 -201 1.418
SiCl2 Dichlorosilylene 1 A1 522 417 -104 1.250
SiCl2 Dichlorosilylene 2 A1 201 144 -57 1.393
SiCl2 Dichlorosilylene 3 B2 509 416 -93 1.223
P2H4 H2PPH2 6 A 437 347 -90 1.258
P2H4 H2PPH2 7 A 169 119 -50 1.421
GaCl3 Gallium trichloride 2 A2" 143 115 -28 1.245
SO+ sulfur monoxide cation 1 Σ 1360 1004 -356 1.355
H2S2 HSSH 3 A 515 400 -115 1.287
H2S2 HSSH 4 A 417 335 -83 1.247
SiH3Cl chlorosilane 3 A1 551 444 -107 1.240
F3PO Phosphoryl fluoride 1 A1 1417 1094 -323 1.295
F3PO Phosphoryl fluoride 2 A1 873 657 -216 1.328
F3PO Phosphoryl fluoride 3 A1 472 334 -138 1.415
F3PO Phosphoryl fluoride 4 E 991 797 -194 1.244
SiCl Clorosilylidyne 1 Σ 536 425 -110 1.259
F3PO Phosphoryl fluoride 5 E 482 315 -167 1.528
F3PO Phosphoryl fluoride 6 E 336 219 -117 1.534
DF Hydrofluoric acid-d 1 Σ 2998 2571 -428 1.166
PO- phosphorus monoxide anion 1 Σ 1000 808 -192 1.238
PO Phosphorus monoxide 1 Σ 1233 980 -254 1.259
PO+ phosphorus monoxide cation 1 Σ 1405 1115 -290 1.260
KrF2 Krypton difluoride 1 Σg 449 355 -94 1.264
KrF2 Krypton difluoride 2 Σu 593 470 -123 1.261
KrF2 Krypton difluoride 3 Πu 235 154 -81 1.528
SiH- silicon monohydride anion 1 Σ 2175 1606 -569 1.354
SiH- silicon monohydride anion 1 Σ 2175 1606 -569 1.354
SiH- silicon monohydride anion 1 Σ 2175 1606 -569 1.354
SiH- silicon monohydride anion 1 Σ 2175 1606 -569 1.354
N2F2 Dinitrogen difluoride, (E)- 2 Ag 1018 839 -179 1.213
N2F2 Dinitrogen difluoride, (E)- 3 Ag 603 489 -114 1.232
N2F2 Dinitrogen difluoride, (E)- 4 Au 364 299 -65 1.216
ClONO2 Chlorine nitrate 6 A' 434 351 -83 1.236
ClONO2 Chlorine nitrate 7 A' 273 181 -92 1.508
ClONO2 Chlorine nitrate 8 A" 711 584 -127 1.218
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 337 -86 1.255
SF5Cl sulfur chloropentafluoride 1 A1 855 689 -166 1.240
SF5Cl sulfur chloropentafluoride 2 A1 707 519 -188 1.363
SF5Cl sulfur chloropentafluoride 3 A1 602 375 -227 1.605
SF5Cl sulfur chloropentafluoride 4 A1 402 246 -156 1.634
SF5Cl sulfur chloropentafluoride 5 B1 625 285 -340 2.194
SF5Cl sulfur chloropentafluoride 7 B2 505 188 -317 2.691
SF5Cl sulfur chloropentafluoride 8 E 909 752 -157 1.209
SF5Cl sulfur chloropentafluoride 9 E 579 331 -248 1.748
SF5Cl sulfur chloropentafluoride 10 E 441 245 -196 1.803
SF5Cl sulfur chloropentafluoride 11 E 397 144 -253 2.752
SF2 sulfur difluoride 1 A1 839 685 -153 1.224
SF2 sulfur difluoride 2 A1 355 238 -117 1.492
FO2 Dioxygen monofluoride 1 A' 1487 1194 -293 1.245
CaCl calcium monochloride 1 Σ 368 292 -75 1.258
HPO HPO 2 A' 1188 936 -252 1.269
CaF Calcuium monofluoride 1 Σ 581 472 -109 1.231
SO Sulfur monoxide 1 Σ 1151 890 -261 1.293
SO Sulfur monoxide 1 Σ 1151 890 -261 1.293
PF+ phosphorus monofluoride cation 1 Σ 1053 824 -230 1.279
SO Sulfur monoxide 1 Σ 1151 890 -261 1.293
SO Sulfur monoxide 1 Σ 1151 890 -261 1.293
BrCl Bromine monochloride 1 Σ 444 356 -89 1.249
HOClO Chlorous acid 2 A 1173 967 -207 1.214
HOClO Chlorous acid 3 A 978 726 -253 1.348
HOClO Chlorous acid 4 A 592 445 -146 1.328
PCl phosphorus chloride 1 Σ 577 434 -143 1.331
ClOO chloroperoxy radical 1 A' 1443 1174 -269 1.229
H3O+ hydronium 2 A1 954 585 -369 1.631
ZnH2 Zinc hydride 3 Πu 633 486 -146 1.301
BBr Boron monobromide 1 Σ 684 562 -123 1.218
BCl boron monochloride 1 Σ 840 672 -168 1.250
HS2 Thiosulfeno radical 1 A' 2688 2279 -409 1.179
HS2 Thiosulfeno radical 3 A' 596 454 -143 1.315
SSO Disulfur monoxide 1 A' 1166 841 -325 1.387
SSO Disulfur monoxide 2 A' 679 478 -201 1.421
SSO Disulfur monoxide 3 A' 380 263 -117 1.444
OBrO OBrO 1 A1 799 591 -208 1.352
OBrO OBrO 2 A1 312 231 -81 1.351
OBrO OBrO 3 B2 849 602 -247 1.411
S2 Sulfur diatomic 1 Σg 726 553 -173 1.312
ClO Monochlorine monoxide 1 Σ 854 703 -151 1.214
ClO Monochlorine monoxide 1 Σ 854 703 -151 1.214
ClO Monochlorine monoxide 1 Σ 854 703 -151 1.214
ClO Monochlorine monoxide 1 Σ 854 703 -151 1.214
SCl sulfur monochloride 1 Σ 575 449 -125 1.279
SCl sulfur monochloride 1 Σ 575 449 -125 1.279
ClS2 Sulfur chloride 1 A' 662 524 -138 1.264
ClS2 Sulfur chloride 2 A' 450 326 -124 1.379
ClS2 Sulfur chloride 3 A' 196 149 -47 1.315
BrOBr Bromine oxide 3 B2 629 497 -132 1.266
CHBr bromomethylene 3 A' 676 542 -135 1.249
SiCl3 trichlorosilyl radical 1 A1 470 356 -114 1.320
SiCl3 trichlorosilyl radical 3 E 582 456 -126 1.276
NCO isocyanato radical 3 Π 535 443 -92 1.208
H2OH2O water dimer 6 A' 311 450 139 0.691
H2OH2O water dimer 7 A' 143 226 83 0.634
H2OH2O water dimer 8 A' 103 150 47 0.686
H2OH2O water dimer 10 A" 523 752 229 0.696
H2OH2O water dimer 11 A" 108 169 61 0.640
H2OH2O water dimer 12 A" 88 73 -15 1.201
H2POH Phosphinous acid 6 A' 797 631 -166 1.263
H2POH Phosphinous acid 9 A" 375 201 -174 1.867
GeH2 germylene 1 A1 1856 920 -936 2.017
GeH2 germylene 2 A1 916 1734 818 0.528
SF3 Sulfur trifluoride 1 A' 844 675 -169 1.251
ONONO Nitrosyl nitrite 6 B1 140 111 -29 1.266
ONONO Nitrosyl nitrite 8 B2 705 580 -125 1.215
Mg2 Magnesium diatomic 1 Σg 51 32 -19 1.605
Mg2 Magnesium diatomic 1 Σg 51 32 -19 1.605
Mg2 Magnesium diatomic 1 Σg 51 32 -19 1.605
Mg2 Magnesium diatomic 1 Σg 51 32 -19 1.605
ZnCH3 Zinc monomethyl 6 E 315 625 310 0.504