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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/3-21G
Calculated values were scaled by 0.9945.

Species Name mode Symmetry Experiment Theory difference ratio
CCl4 Carbon tetrachloride 1 A1 459 377 -82 1.217
CCl4 Carbon tetrachloride 3 T2 776 647 -129 1.200
C3H4O2 β–Propiolactone 21 A" 113 164 51 0.687
CH3CONH2 Acetamide 20 A 259 399 141 0.648
CH3COOH Acetic acid 11 A' 657 534 -123 1.230
CH3COOH Acetic acid 18 A" 93 74 -19 1.259
CH3OH Methyl alcohol 1 A' 3681 3271 -410 1.125
CH3OH Methyl alcohol 1 A' 3681 3266 -415 1.127
CH3OH Methyl alcohol 12 A" 200 389 189 0.515
CH3OH Methyl alcohol 12 A" 200 395 195 0.507
CH3OH Methyl alcohol 1 A' 3681 3271 -410 1.125
CH3OH Methyl alcohol 1 A' 3681 3266 -415 1.127
CH3OH Methyl alcohol 12 A" 200 389 189 0.515
CH3OH Methyl alcohol 12 A" 200 395 195 0.507
CHCl3 Chloroform 5 E 774 627 -147 1.234
C2H6O2S Dimethyl sulfone 7 A1 703 487 -216 1.445
C2H6O2S Dimethyl sulfone 8 A1 496 367 -129 1.350
C2H6O2S Dimethyl sulfone 9 A1 294 220 -74 1.339
C2H6O2S Dimethyl sulfone 13 A2 326 181 -145 1.797
C2H6O2S Dimethyl sulfone 19 B1 396 254 -142 1.559
C2H6O2S Dimethyl sulfone 20 B1 262 143 -119 1.838
C2H6O2S Dimethyl sulfone 26 B2 771 541 -230 1.426
C2H6O2S Dimethyl sulfone 27 B2 465 283 -182 1.643
CH3Cl Methyl chloride 3 A1 732 600 -132 1.220
HCN+ hydrogen cyanide cation 3 Π 760 1214 454 0.626
CH2ClBr Methane, bromochloro- 4 A' 744 597 -147 1.246
CH3CH2Cl Ethyl chloride 10 A' 677 563 -114 1.203
CH2CHCl Ethene, chloro- 8 A' 720 593 -127 1.213
CH2Cl2 Methylene chloride 9 B2 758 606 -152 1.251
CHONH2 formamide 12 A" 289 450 161 0.642
HNCO Isocyanic acid 4 A' 777 624 -153 1.245
CH3SCH3 Dimethyl sulfide 7 A1 282 229 -53 1.233
CH2CCl2 Ethene, 1,1-dichloro- 11 B2 800 656 -144 1.220
CH3COCl Acetyl Chloride 9 A' 445 353 -92 1.262
CCl2O Phosgene 2 A1 567 442 -125 1.283
CCl2O Phosgene 5 B2 849 643 -206 1.321
CCl2O Phosgene 6 B2 440 354 -86 1.243
CHF2Cl difluorochloromethane 4 A' 812 637 -175 1.275
CHF2Cl difluorochloromethane 6 A' 413 314 -99 1.315
CHF2Cl difluorochloromethane 9 A" 366 288 -78 1.272
CH3NO2 Methane, nitro- 11 A" 1583 3092 1509 0.512
CBr2F2 Methane, dibromodifluoro- 3 A1 140 287 147 0.489
CBrCl3 Methane, bromotrichloro- 2 A1 422 349 -73 1.208
CFCl3 Trichloromonofluoromethane 2 A1 535 422 -113 1.268
CFCl3 Trichloromonofluoromethane 3 A1 350 283 -67 1.235
CFCl3 Trichloromonofluoromethane 4 E 847 671 -176 1.263
CFCl3 Trichloromonofluoromethane 5 E 394 324 -70 1.217
CF2Cl2 difluorodichloromethane 3 A1 458 356 -102 1.285
CF2Cl2 difluorodichloromethane 4 A1 262 213 -49 1.231
CF2Cl2 difluorodichloromethane 5 A2 322 260 -62 1.240
CF2Cl2 difluorodichloromethane 6 B1 902 701 -201 1.286
CF2Cl2 difluorodichloromethane 7 B1 437 343 -94 1.272
CF2Cl2 difluorodichloromethane 9 B2 446 351 -95 1.271
CF3Cl Methane, chlorotrifluoro- 3 A1 476 353 -123 1.349
CF3Cl Methane, chlorotrifluoro- 6 E 350 280 -70 1.250
C3F8 perfluoropropane 13 A2 276 202 -74 1.368
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 516 -116 1.225
CH2ClCHClCH3 Propane, 1,2-dichloro- 20 A 750 617 -133 1.215
CH3COOCH3 methyl acetate 26 A" 136 88 -48 1.553
CH3COOCH3 methyl acetate 27 A" 110 33 -77 3.296
CH2ClCH2Cl Ethane, 1,2-dichloro- 5 Ag 754 624 -130 1.208
CH2ClCH2Cl Ethane, 1,2-dichloro- 17 Bu 728 599 -129 1.216
C3H6O 2-Propen-1-ol 1 A 3675 3272 -403 1.123
C3H6O 2-Propen-1-ol 22 A 377 302 -76 1.251
C3H6O 2-Propen-1-ol 24 A 188 104 -84 1.813
C2H2O2 Ethanedial 7 Au 127 196 69 0.649
CH3OCHO methyl formate 18 A" 130 90 -40 1.444
CH3CH2CHO Propanal 24 A" 135 106 -29 1.275
C4H9N Pyrrolidine 36 A" 65 49 -16 1.321
C4H8O2 1,4-Dioxane 19 Au 288 218 -70 1.319
CO2 Carbon dioxide 3 Πu 667 552 -115 1.209
C2Cl4 Tetrachloroethylene 4 Au 110 89 -21 1.233
C2Cl4 Tetrachloroethylene 8 B2u 908 756 -152 1.202
C5H8 Cyclopentene 18 A' 254 112 -142 2.258
CHClCHCl Ethene, 1,2-dichloro-, (E)- 11 Bu 828 677 -151 1.222
C4H8 cyclobutane 6 A1 199 151 -48 1.319
CH2N4 1H-Tetrazole 10 A' 969 752 -217 1.289
CH2N4 1H-Tetrazole 11 A' 925 680 -245 1.360
C2H4O3 trioxolane124 19 B 926 756 -170 1.224
C2H4O3 trioxolane124 21 B 193 148 -45 1.306
C4H4N2 Pyridazine 8 A1 964 786 -178 1.226
C4H4N2 Pyridazine 13 A2 421 346 -75 1.218
C2H2N4 sym-tetrazine 5 Au 335 266 -69 1.258
C2H2N4 sym-tetrazine 13 B2u 883 637 -246 1.386
C2H2N4 sym-tetrazine 18 B3u 254 114 -140 2.227
N2H4 Hydrazine 6 A 780 616 -164 1.267
COFCl Carbonic chloride fluoride 4 A' 501 391 -110 1.282
COFCl Carbonic chloride fluoride 5 A' 415 337 -78 1.232
C2N2 Cyanogen 4 Πg 503 779 276 0.646
Cl2CS Thiophosgene 2 A1 505 405 -100 1.246
Cl2CS Thiophosgene 5 B2 816 617 -199 1.323
C5H12 Propane, 2,2-dimethyl- 12 T1 203 322 119 0.630
C2H3NO3 Oxamic acid 3 A' 2600 3276 676 0.794
C2H3NO3 Oxamic acid 15 A' 328 253 -75 1.299
C2H3NO3 Oxamic acid 16 A" 984 813 -171 1.210
C2H3NO3 Oxamic acid 17 A" 815 659 -156 1.236
C2H3NO3 Oxamic acid 21 A" 162 115 -47 1.414
C3H6O Oxetane 7 A1 1018 809 -209 1.258
C3H6O Oxetane 23 B2 1228 919 -309 1.336
C3O2 Carbon suboxide 7 Πu 61 154 93 0.397
HCNO fulminic acid 5 Π 224 498 274 0.450
C5H8 1,4-Pentadiene 16 A 137 302 165 0.454
C5H8 1,4-Pentadiene 17 A 102 82 -20 1.245
C6H10 1,5-Hexadiene 14 Ag 351 262 -89 1.341
C6H10 1,5-Hexadiene 29 Bg 264 170 -94 1.550
CH2FCl fluorochloromethane 5 A' 760 579 -181 1.312
CH2FCl fluorochloromethane 6 A' 385 301 -84 1.278
COBr2 Carbonic dibromide 4 B1 757 487 -270 1.553
COBr2 Carbonic dibromide 6 B2 512 312 -200 1.642
CH3NO3 Methyl nitrate 11 A' 578 470 -108 1.231
CH3NO3 Methyl nitrate 16 A" 758 608 -150 1.246
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 174 -53 1.307
CH3ONO Methyl nitrite 15 A" 186 108 -78 1.715
CH3SSCH3 Disulfide, dimethyl 10 A 509 393 -116 1.296
CH3SSCH3 Disulfide, dimethyl 11 A 240 179 -61 1.338
CH3SSCH3 Disulfide, dimethyl 12 A 134 105 -29 1.273
CH3SSCH3 Disulfide, dimethyl 13 A 117 70 -47 1.664
CH3SSCH3 Disulfide, dimethyl 23 B 274 208 -66 1.315
CH2D2 methane-d2 6 B1 3013 2259 -754 1.334
CH2D2 methane-d2 8 B2 2234 3054 820 0.732
CDCl3 trichloromethane-d 3 A1 369 306 -63 1.205
CDCl3 trichloromethane-d 5 E 749 614 -135 1.221
C4N2 2-Butynedinitrile 6 Πg 504 936 432 0.539
C4N2 2-Butynedinitrile 8 Πu 472 709 237 0.666
CD3Cl methyl chloride d3 3 A1 701 579 -122 1.212
C4H4 cyclobutadiene 14 B2u 719 584 -135 1.230
CaO Calcium monoxide 1 Σ 732 538 -194 1.361
GeO2 Germanium dioxide 3 Πu 196 -80 -276 -2.443
LiOH lithium hydroxide 3 Π 257 397 141 0.646
CuO Copper Monoxide 1 Σ 640 957 317 0.669
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 220 76 0.655
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 219 75 0.656
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.326
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.326
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 220 76 0.655
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 219 75 0.656
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.326
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.326
CCl2 dichloromethylene 2 A1 335 254 -82 1.322
CCl2 dichloromethylene 3 B2 758 553 -205 1.372
C4H6S Thiophene, 2,5-dihydro- 27 B2 665 553 -112 1.202
CH3OO methylperoxy radical 12 A" 170 127 -43 1.336
CH3 Methyl radical 2 A2" 606 483 -124 1.256
CH3 Methyl radical 2 A2" 606 483 -124 1.256
CH3 Methyl radical 2 A2" 606 483 -124 1.256
CH3 Methyl radical 2 A2" 606 483 -124 1.256
SF6 Sulfur Hexafluoride 1 A1g 774 582 -191 1.329
SF6 Sulfur Hexafluoride 4 T1u 616 397 -218 1.550
SF6 Sulfur Hexafluoride 5 T2g 525 334 -191 1.572
SF6 Sulfur Hexafluoride 6 T2u 347 209 -138 1.656
HOCO Hydrocarboxyl radical 4 A' 1088 892 -196 1.220
COHCl Formyl chloride 4 A' 739 593 -145 1.245
COHCl Formyl chloride 5 A' 457 359 -98 1.273
CH2OH Hydroxymethyl radical 9 A 234 439 205 0.533
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 869 -267 1.308
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 156 -108 1.695
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 103 -255 3.474
C6H8 1,3,5-Hexatriene, (Z)- 35 B2 479 687 208 0.697
C6H8 1,3,5-Hexatriene, (Z)- 36 B2 243 352 109 0.690
ClNO Nitrosyl chloride 1 A' 1800 1486 -314 1.211
SO2F2 Sulfuryl fluoride 1 A1 1269 978 -291 1.297
SO2F2 Sulfuryl fluoride 2 A1 848 644 -204 1.317
SO2F2 Sulfuryl fluoride 3 A1 544 370 -174 1.471
SO2F2 Sulfuryl fluoride 4 A1 385 234 -151 1.648
SO2F2 Sulfuryl fluoride 5 A2 388 253 -135 1.534
SO2F2 Sulfuryl fluoride 6 B1 885 715 -170 1.238
SO2F2 Sulfuryl fluoride 7 B1 539 338 -201 1.596
SO2F2 Sulfuryl fluoride 8 B2 1502 1136 -366 1.322
SO2F2 Sulfuryl fluoride 9 B2 553 359 -194 1.539
CCl3 Trichloromethyl radical 3 E 898 677 -221 1.326
OH- hydroxide anion 1 Σ 3738 2538 -1200 1.473
OH Hydroxyl radical 1 Σ 3738 3075 -663 1.216
OH+ hydoxyl cation 1 Σ 3113 2539 -575 1.226
NF2 Difluoroamino radical 2 A1 573 428 -145 1.338
CCl carbon monochloride 1 Σ 877 642 -235 1.366
CCl+ carbon monochloride cation 1 Σ 1175 860 -315 1.366
SiH2Cl2 dichlorosilane 3 A1 527 424 -103 1.242
SiH2Cl2 dichlorosilane 9 B2 590 482 -108 1.223
CH2CH2OH 2-hydroxy ethyl radical 1 A' 3626 3211 -415 1.129
SO2 Sulfur dioxide 1 A1 1151 866 -285 1.330
SO2 Sulfur dioxide 2 A1 518 396 -122 1.308
SO2 Sulfur dioxide 3 B2 1362 999 -362 1.363
SO3 Sulfur trioxide 1 A1' 1065 778 -287 1.368
SO3 Sulfur trioxide 2 A2" 498 292 -206 1.708
SO3 Sulfur trioxide 3 E' 1391 1031 -360 1.349
SO3 Sulfur trioxide 4 E' 530 379 -151 1.399
SeS Selenium monosulfide 1 Σ 556 427 -129 1.301
C2Cl2 dichloroacetylene 4 Πg 333 526 193 0.633
C2Cl2+ dichloroacetylene cation 4 Πg 318 581 263 0.547
C2Cl2+ dichloroacetylene cation 5 Πu 233 194 -39 1.204
HClO4 perchloric acid 1 A' 3557 3151 -406 1.129
HClO4 perchloric acid 2 A' 1307 961 -346 1.360
HClO4 perchloric acid 3 A' 1180 794 -386 1.486
HClO4 perchloric acid 4 A' 1038 662 -376 1.567
HClO4 perchloric acid 5 A' 711 453 -258 1.571
HClO4 perchloric acid 6 A' 569 318 -251 1.791
HClO4 perchloric acid 7 A' 548 289 -259 1.898
HClO4 perchloric acid 8 A' 405 187 -218 2.170
HClO4 perchloric acid 9 A" 1242 801 -441 1.551
HClO4 perchloric acid 10 A" 576 321 -255 1.797
HClO4 perchloric acid 11 A" 408 215 -193 1.898
HClO4 perchloric acid 12 A" 191 -192 -383 -0.993
ClFO3 Perchloryl fluoride 1 A1 1061 680 -381 1.560
ClFO3 Perchloryl fluoride 2 A1 715 482 -233 1.485
ClFO3 Perchloryl fluoride 3 A1 549 300 -249 1.830
ClFO3 Perchloryl fluoride 4 E 1315 820 -495 1.603
ClFO3 Perchloryl fluoride 5 E 589 325 -264 1.812
ClFO3 Perchloryl fluoride 6 E 405 205 -200 1.978
SiO2 silicon dioxide 3 Πu 273 116 -157 2.354
BF3+ boron trifluoride cation 3 E' 1662 1119 -543 1.485
BF3+ boron trifluoride cation 4 E' 411 273 -138 1.507
HCl Hydrogen chloride 1 Σ 2991 2570 -421 1.164
HCl+ hydrogen chloride cation 1 Σ 2674 2213 -461 1.208
PF5 Phosphorus pentafluoride 4 A2" 575 440 -135 1.308
PF5 Phosphorus pentafluoride 6 E' 533 407 -126 1.311
PF5 Phosphorus pentafluoride 8 E" 520 379 -141 1.373
HF Hydrogen fluoride 1 Σ 4138 3435 -703 1.205
H2SO4 Sulfuric acid 3 A 1136 937 -199 1.212
H2SO4 Sulfuric acid 4 A 831 595 -237 1.398
H2SO4 Sulfuric acid 5 A 548 384 -164 1.426
H2SO4 Sulfuric acid 6 A 422 349 -73 1.210
H2SO4 Sulfuric acid 7 A 379 230 -149 1.647
H2SO4 Sulfuric acid 8 A 224 149 -75 1.502
H2SO4 Sulfuric acid 10 B 1452 1177 -276 1.234
H2SO4 Sulfuric acid 12 B 882 667 -215 1.323
H2SO4 Sulfuric acid 13 B 558 355 -203 1.574
H2SO4 Sulfuric acid 14 B 506 347 -159 1.458
H2SO4 Sulfuric acid 15 B 288 178 -109 1.614
HNO3 Nitric acid 4 A' 1325 1074 -251 1.234
HNO3 Nitric acid 7 A' 579 449 -130 1.290
HNO3 Nitric acid 8 A" 762 617 -145 1.234
SOCl2 thionyl chloride 1 A' 1251 990 -261 1.264
SOCl2 thionyl chloride 2 A' 492 345 -147 1.425
SOCl2 thionyl chloride 3 A' 344 219 -125 1.570
SOCl2 thionyl chloride 4 A' 194 98 -96 1.974
SOCl2 thionyl chloride 5 A" 455 351 -104 1.295
SOCl2 thionyl chloride 6 A" 284 196 -88 1.451
PCl3 Phosphorus trichloride 1 A1 504 393 -111 1.283
PCl3 Phosphorus trichloride 2 A1 252 168 -84 1.497
PCl3 Phosphorus trichloride 3 E 482 386 -96 1.249
PCl3 Phosphorus trichloride 4 E 198 127 -71 1.561
H2O Water 1 A1 3657 3221 -436 1.135
O2 Oxygen diatomic 1 Σg 1580 1292 -288 1.223
O2+ diatomic oxygen cation 1 Σg 1906 1325 -581 1.438
O2+ diatomic oxygen cation 1 Σg 1906 1325 -581 1.438
O2+ diatomic oxygen cation 1 Σg 1906 1325 -581 1.438
O2+ diatomic oxygen cation 1 Σg 1906 1325 -581 1.438
Cl2 Chlorine diatomic 1 Σg 560 440 -119 1.271
Cl2 Chlorine diatomic 1 Σg 560 441 -119 1.270
Cl2 Chlorine diatomic 1 Σg 560 440 -119 1.271
Cl2 Chlorine diatomic 1 Σg 560 441 -119 1.270
HNO2 Nitrous acid 2 A' 1700 1398 -302 1.216
MgF2 Magnesium fluoride 3 Πu 165 91 -74 1.818
F2O Difluorine monoxide 2 A1 461 358 -103 1.289
F2SO Thionyl Fluoride 1 A' 1335 1041 -294 1.282
F2SO Thionyl Fluoride 2 A' 808 642 -167 1.260
F2SO Thionyl Fluoride 3 A' 530 364 -167 1.459
F2SO Thionyl Fluoride 4 A' 378 223 -155 1.695
F2SO Thionyl Fluoride 6 A" 393 285 -107 1.377
FOOF Perfluoroperoxide 1 A 1210 912 -298 1.327
NF3 Nitrogen trifluoride 2 A1 647 487 -160 1.330
NF3 Nitrogen trifluoride 4 E 492 355 -137 1.385
PF3 Phosphorus trifluoride 2 A1 487 381 -106 1.279
PF3 Phosphorus trifluoride 4 E 344 275 -69 1.252
SF4 Sulfur tetrafluoride 1 A1 892 695 -197 1.284
SF4 Sulfur tetrafluoride 3 A1 532 349 -183 1.525
SF4 Sulfur tetrafluoride 4 A1 228 125 -103 1.830
SF4 Sulfur tetrafluoride 5 A2 412 303 -109 1.359
SF4 Sulfur tetrafluoride 6 B1 865 720 -145 1.201
SF4 Sulfur tetrafluoride 7 B1 353 225 -128 1.572
SF4 Sulfur tetrafluoride 9 B2 475 351 -124 1.354
AlF3 Aluminum trifluoride 2 A2" 297 231 -66 1.283
AlF3 Aluminum trifluoride 2 A2" 297 231 -66 1.283
AlF3 Aluminum trifluoride 2 A2" 297 231 -66 1.283
AlF3 Aluminum trifluoride 2 A2" 297 231 -66 1.283
AsF5 Arsenic pentafluoride 6 E' 372 305 -67 1.220
AsF5 Arsenic pentafluoride 8 E" 386 313 -73 1.232
AsH3+ Arsine cation 2 A1 452 664 212 0.681
BeF2 Beryllium fluoride 3 Πu 343 261 -81 1.311
BrF3 Bromine trifluoride 1 A1 675 494 -181 1.366
BrF3 Bromine trifluoride 2 A1 552 445 -107 1.240
BrF3 Bromine trifluoride 3 A1 242 143 -99 1.687
BrF3 Bromine trifluoride 6 B2 350 236 -114 1.485
KF Potassium Fluoride 1 Σ 428 326 -102 1.314
FNO Nitrosyl fluoride 1 A' 1844 1431 -413 1.289
FNO3 Fluorine nitrate 1 A' 1759 1426 -333 1.233
FNO3 Fluorine nitrate 2 A' 1301 1078 -223 1.207
BrF5 bromine pentafluoride 1 A1 683 502 -181 1.359
BrF5 bromine pentafluoride 2 A1 587 465 -122 1.263
BrF5 bromine pentafluoride 3 A1 369 202 -167 1.829
BrF5 bromine pentafluoride 4 B1 312 221 -91 1.413
BrF5 bromine pentafluoride 5 B2 535 436 -99 1.227
BrF5 bromine pentafluoride 6 B2 281 120 -161 2.347
BrF5 bromine pentafluoride 8 E 415 252 -163 1.649
BrF5 bromine pentafluoride 9 E 237 164 -73 1.445
IBr Iodine monobromide 1 Σ 269 222 -47 1.211
ClF3 Chlorine trifluoride 1 A1 752 506 -246 1.486
ClF3 Chlorine trifluoride 2 A1 529 431 -98 1.228
ClF3 Chlorine trifluoride 3 A1 328 72 -256 4.541
ClF3 Chlorine trifluoride 4 B1 328 259 -69 1.268
ClF3 Chlorine trifluoride 6 B2 442 206 -236 2.149
HOCl hypochlorous acid 1 A' 3609 3175 -434 1.137
ICl Iodine monochloride 1 Σ 384 311 -73 1.235
Cl2O Dichlorine monoxide 2 A1 296 236 -60 1.257
Cl2O Dichlorine monoxide 3 B2 686 561 -125 1.222
SO2Cl2 Sulfuryl chloride 1 A1 1205 889 -316 1.355
SO2Cl2 Sulfuryl chloride 2 A1 577 403 -174 1.431
SO2Cl2 Sulfuryl chloride 3 A1 408 238 -170 1.713
SO2Cl2 Sulfuryl chloride 4 A1 218 100 -118 2.181
SO2Cl2 Sulfuryl chloride 5 A2 282 147 -135 1.914
SO2Cl2 Sulfuryl chloride 6 B1 586 370 -216 1.584
SO2Cl2 Sulfuryl chloride 7 B1 388 215 -173 1.805
SO2Cl2 Sulfuryl chloride 8 B2 1434 1051 -383 1.365
SO2Cl2 Sulfuryl chloride 9 B2 362 195 -167 1.852
BrOCl BrOCl 1 A' 676 532 -143 1.269
S2Cl2 Disulfur dichloride 1 A 546 415 -131 1.317
S2Cl2 Disulfur dichloride 2 A 466 345 -121 1.349
S2Cl2 Disulfur dichloride 3 A 202 139 -63 1.450
S2Cl2 Disulfur dichloride 4 A 95 59 -36 1.604
S2Cl2 Disulfur dichloride 5 B 461 351 -110 1.314
S2Cl2 Disulfur dichloride 6 B 244 154 -90 1.584
SiHCl3 Trichlorosilane 2 A1 499 397 -102 1.257
SiHCl3 Trichlorosilane 3 A1 254 201 -53 1.263
SiHCl3 Trichlorosilane 5 E 600 495 -105 1.211
NCl3 nitrogen trichloride 2 A1 349 266 -83 1.312
NCl3 nitrogen trichloride 3 E 642 525 -117 1.224
NCl3 nitrogen trichloride 4 E 257 191 -66 1.344
Cl3PO Phosphoryl chloride 2 A1 481 327 -154 1.473
Cl3PO Phosphoryl chloride 3 A1 266 172 -94 1.547
Cl3PO Phosphoryl chloride 4 E 590 410 -180 1.438
Cl3PO Phosphoryl chloride 5 E 333 235 -98 1.417
Cl3PO Phosphoryl chloride 6 E 187 123 -64 1.523
SiCl4 Silane, tetrachloro- 1 A1 424 332 -92 1.279
SiCl4 Silane, tetrachloro- 3 T2 621 517 -104 1.200
SiCl4 Silane, tetrachloro- 4 T2 221 179 -42 1.234
PCl5 Phosphorus pentachloride 1 A1' 395 271 -124 1.458
PCl5 Phosphorus pentachloride 2 A1' 370 227 -143 1.627
PCl5 Phosphorus pentachloride 3 A2" 465 374 -91 1.242
PCl5 Phosphorus pentachloride 4 A2" 299 203 -96 1.473
PCl5 Phosphorus pentachloride 5 E' 592 413 -179 1.432
PCl5 Phosphorus pentachloride 6 E' 273 180 -93 1.514
PCl5 Phosphorus pentachloride 7 E' 100 53 -47 1.900
PCl5 Phosphorus pentachloride 8 E" 261 175 -86 1.493
O3 Ozone 2 A1 705 527 -178 1.338
HBr hydrogen bromide 1 Σ 2649 2166 -483 1.223
OClO Chlorine dioxide 1 A1 946 627 -318 1.508
OClO Chlorine dioxide 2 A1 448 288 -159 1.552
OClO Chlorine dioxide 3 B2 1110 664 -446 1.672
GeCl2 Germanium dichloride 2 A1 160 124 -36 1.288
NO Nitric oxide 1 Σ 1904 1508 -396 1.262
NO2 Nitrogen dioxide 1 A1 1318 1040 -278 1.268
NO2 Nitrogen dioxide 3 B2 1618 1225 -393 1.321
S8 Octasulfur 1 A1 475 373 -102 1.274
S8 Octasulfur 2 A1 218 152 -66 1.433
S8 Octasulfur 3 B1 411 213 -198 1.928
S8 Octasulfur 4 B2 243 158 -85 1.534
S8 Octasulfur 5 E1 471 367 -104 1.282
S8 Octasulfur 6 E1 191 136 -55 1.408
S8 Octasulfur 7 E2 475 364 -111 1.303
S8 Octasulfur 8 E2 152 99 -53 1.534
S8 Octasulfur 10 E3 437 292 -145 1.498
S8 Octasulfur 11 E3 248 173 -75 1.431
N2O4 Dinitrogen tetroxide 5 B1u 1261 1012 -250 1.247
N2O4 Dinitrogen tetroxide 7 B2g 657 543 -114 1.211
N2O4 Dinitrogen tetroxide 8 B2u 1757 1397 -360 1.258
N2O4 Dinitrogen tetroxide 9 B2u 265 142 -123 1.868
N2O4 Dinitrogen tetroxide 10 B3g 1718 1386 -332 1.240
N2O4 Dinitrogen tetroxide 12 B3u 425 342 -83 1.243
N2O3 Dinitrogen trioxide 1 A' 1832 1468 -364 1.248
N2O3 Dinitrogen trioxide 2 A' 1652 1323 -329 1.248
N2O3 Dinitrogen trioxide 3 A' 1305 1077 -228 1.212
N2O3 Dinitrogen trioxide 9 A" 63 142 79 0.442
SCl2 Sulfur dichloride 1 A1 525 404 -121 1.300
SCl2 Sulfur dichloride 1 A1 525 404 -121 1.300
SCl2 Sulfur dichloride 2 A1 208 134 -74 1.547
SCl2 Sulfur dichloride 2 A1 208 134 -74 1.547
SCl2 Sulfur dichloride 3 B2 535 398 -137 1.343
SCl2 Sulfur dichloride 3 B2 535 398 -137 1.343
SCl2 Sulfur dichloride 1 A1 525 404 -121 1.300
SCl2 Sulfur dichloride 1 A1 525 404 -121 1.300
SCl2 Sulfur dichloride 2 A1 208 134 -74 1.547
SCl2 Sulfur dichloride 2 A1 208 134 -74 1.547
SCl2 Sulfur dichloride 3 B2 535 398 -137 1.343
SCl2 Sulfur dichloride 3 B2 535 398 -137 1.343
NO3 Nitrogen trioxide 1 A1' 1050 847 -203 1.239
NO3 Nitrogen trioxide 2 A2" 762 624 -138 1.221
NO3 Nitrogen trioxide 3 E' 1492 826 -667 1.807
NO3 Nitrogen trioxide 4 E' 360 292 -68 1.231
NS Mononitrogen monosulfide 1 Σ 1219 989 -230 1.232
Li2O dilithium oxide 3 Πu 112 54 -57 2.054
MgOH magnesium hydroxide 3 Π 188 108 -80 1.745
PO2 Phosphorus dioxide 1 A1 1076 874 -202 1.231
PO2 Phosphorus dioxide 3 B2 1328 987 -340 1.345
CaOH Calcium monohydroxide 2 Σ 353 561 208 0.629
CaOH Calcium monohydroxide 3 Π 609 267 -342 2.279
P4 Phosphorus tetramer 1 A1 601 486 -115 1.236
P4 Phosphorus tetramer 2 E 361 284 -77 1.272
P4 Phosphorus tetramer 3 T2 467 359 -108 1.300
Se2 Selenium diatomic 1 Σg 385 314 -71 1.227
NCl nitrogen monochloride 1 Σ 828 664 -164 1.247
PS phosphorus sulfide 1 Σ 739 563 -176 1.312
PS+ phosphorus monosulfide cation 1 Σ 845 653 -191 1.293
SiS silicon monosulfide 1 Σ 750 623 -127 1.203
S3- Sulfur trimer anion 3 B2 594 408 -186 1.456
S3 Sulfur trimer 1 A1 581 424 -157 1.372
S3 Sulfur trimer 2 A1 281 179 -102 1.566
S3 Sulfur trimer 3 B2 680 448 -232 1.517
ClNO2 Nitryl chloride 4 B1 652 534 -118 1.222
ClNO2 Nitryl chloride 6 B2 408 314 -94 1.300
P2H4 H2PPH2 6 A 437 349 -88 1.253
P2H4 H2PPH2 7 A 169 92 -77 1.836
GaCl3 Gallium trichloride 2 A2" 143 117 -26 1.217
H2S2 HSSH 3 A 515 399 -116 1.291
H2S2 HSSH 4 A 417 313 -104 1.333
SiH3Cl chlorosilane 3 A1 551 440 -111 1.253
F3PO Phosphoryl fluoride 3 A1 472 378 -94 1.248
F3PO Phosphoryl fluoride 5 E 482 354 -128 1.362
F3PO Phosphoryl fluoride 6 E 336 260 -76 1.292
CuH Copper monohydride 1 Σ 1941 1311 -630 1.481
CuH Copper monohydride 1 Σ 1941 1311 -630 1.481
CuH Copper monohydride 1 Σ 1941 1311 -630 1.481
CuH Copper monohydride 1 Σ 1941 1311 -630 1.481
HOBr Hypobromous acid 1 A' 3615 3195 -420 1.131
HOBr Hypobromous acid 1 A' 3615 3195 -420 1.131
HOBr Hypobromous acid 1 A' 3615 3195 -420 1.131
HOBr Hypobromous acid 1 A' 3615 3195 -420 1.131
ND3 Ammonia-d3 2 A1 748 612 -136 1.223
SiCl2 Dichlorosilylene 1 A1 522 411 -111 1.269
SiCl2 Dichlorosilylene 2 A1 201 145 -56 1.386
SiCl2 Dichlorosilylene 3 B2 509 410 -100 1.243
DO Hydroxyl-d 1 Σ 2720 2239 -482 1.215
NH2- amino anion 1 A1 3122 2474 -648 1.262
NH2- amino anion 3 B2 3190 2501 -690 1.276
KrF2 Krypton difluoride 1 Σg 449 365 -84 1.229
KrF2 Krypton difluoride 2 Σu 593 492 -101 1.205
KrF2 Krypton difluoride 3 Πu 235 167 -68 1.405
NH Imidogen 1 Σ 3283 2756 -526 1.191
SiH- silicon monohydride anion 1 Σ 2175 1641 -534 1.326
SiH- silicon monohydride anion 1 Σ 2175 1640 -535 1.326
SiH- silicon monohydride anion 1 Σ 2175 1641 -534 1.326
SiH- silicon monohydride anion 1 Σ 2175 1640 -535 1.326
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1119 -404 1.361
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 340 -83 1.245
SF5Cl sulfur chloropentafluoride 2 A1 707 555 -152 1.275
SF5Cl sulfur chloropentafluoride 3 A1 602 404 -198 1.489
SF5Cl sulfur chloropentafluoride 4 A1 402 251 -151 1.604
SF5Cl sulfur chloropentafluoride 5 B1 625 313 -312 1.994
SF5Cl sulfur chloropentafluoride 7 B2 505 186 -319 2.710
SF5Cl sulfur chloropentafluoride 9 E 579 365 -214 1.585
SF5Cl sulfur chloropentafluoride 10 E 441 259 -182 1.700
SF5Cl sulfur chloropentafluoride 11 E 397 135 -262 2.931
SF2 sulfur difluoride 2 A1 355 272 -83 1.306
CaF Calcuium monofluoride 1 Σ 581 443 -138 1.310
SO Sulfur monoxide 1 Σ 1151 922 -228 1.248
SO Sulfur monoxide 1 Σ 1151 922 -228 1.248
SO Sulfur monoxide 1 Σ 1151 922 -228 1.248
SO Sulfur monoxide 1 Σ 1151 922 -228 1.248
SO+ sulfur monoxide cation 1 Σ 1360 1062 -298 1.280
BrCl Bromine monochloride 1 Σ 444 369 -75 1.204
HOClO Chlorous acid 1 A 3557 3154 -402 1.128
HOClO Chlorous acid 3 A 978 734 -244 1.332
HOClO Chlorous acid 4 A 592 457 -135 1.295
SiCl Clorosilylidyne 1 Σ 536 421 -115 1.272
H3O+ hydronium 2 A1 954 408 -546 2.337
HNO Nitrosyl hydride 3 A' 1501 1237 -263 1.213
DF Hydrofluoric acid-d 1 Σ 2998 2489 -510 1.205
HS2 Thiosulfeno radical 1 A' 2688 2262 -426 1.188
HS2 Thiosulfeno radical 3 A' 596 435 -161 1.371
ClONO2 Chlorine nitrate 1 A' 1737 1392 -344 1.247
ClONO2 Chlorine nitrate 2 A' 1293 1053 -239 1.227
ClONO2 Chlorine nitrate 7 A' 273 192 -81 1.421
ClONO2 Chlorine nitrate 8 A" 711 569 -142 1.250
HDO Water-d1 1 A' 3707 3291 -416 1.126
HDO Water-d1 1 A' 3707 3296 -411 1.125
HDO Water-d1 1 A' 3707 3291 -416 1.126
HDO Water-d1 1 A' 3707 3296 -411 1.125
ClO Monochlorine monoxide 1 Σ 854 704 -150 1.213
ClO Monochlorine monoxide 1 Σ 854 704 -150 1.213
ClO Monochlorine monoxide 1 Σ 854 704 -150 1.213
ClO Monochlorine monoxide 1 Σ 854 704 -150 1.213
SCl sulfur monochloride 1 Σ 575 443 -132 1.298
SCl sulfur monochloride 1 Σ 575 443 -132 1.298
FO2 Dioxygen monofluoride 1 A' 1487 1141 -346 1.303
CaCl calcium monochloride 1 Σ 368 292 -76 1.260
N2H2 trans-diazine 3 Ag 1529 1264 -265 1.210
PCl phosphorus chloride 1 Σ 577 421 -156 1.370
ClOO chloroperoxy radical 1 A' 1443 1177 -266 1.226
SiCl3 trichlorosilyl radical 1 A1 470 354 -116 1.328
SiCl3 trichlorosilyl radical 3 E 582 452 -130 1.287
BBr Boron monobromide 1 Σ 684 545 -139 1.255
BCl boron monochloride 1 Σ 840 654 -186 1.284
SSO Disulfur monoxide 1 A' 1166 902 -265 1.293
SSO Disulfur monoxide 2 A' 679 434 -245 1.564
SSO Disulfur monoxide 3 A' 380 258 -122 1.471
OBrO OBrO 1 A1 799 626 -173 1.277
OBrO OBrO 3 B2 849 664 -184 1.277
BrOBr Bromine oxide 3 B2 629 506 -123 1.244
S2 Sulfur diatomic 1 Σg 726 518 -208 1.401
GeH2 germylene 1 A1 1856 878 -978 2.114
GeH2 germylene 2 A1 916 1698 782 0.539
H2OH2O water dimer 1 A' 3735 3319 -416 1.125
H2OH2O water dimer 3 A' 3601 3055 -546 1.179
H2OH2O water dimer 6 A' 311 557 246 0.558
H2OH2O water dimer 7 A' 143 297 154 0.481
H2OH2O water dimer 8 A' 103 195 92 0.529
H2OH2O water dimer 10 A" 523 868 345 0.602
H2OH2O water dimer 11 A" 108 226 118 0.479
H2OH2O water dimer 12 A" 88 -91 -179 -0.963
H2POH Phosphinous acid 9 A" 375 170 -205 2.209
Mg2 Magnesium diatomic 1 Σg 51 37 -14 1.371
Mg2 Magnesium diatomic 1 Σg 51 37 -14 1.371
Mg2 Magnesium diatomic 1 Σg 51 37 -14 1.371
Mg2 Magnesium diatomic 1 Σg 51 37 -14 1.371
SF3 Sulfur trifluoride 1 A' 844 689 -155 1.224
ClS2 Sulfur chloride 1 A' 662 489 -173 1.353
ClS2 Sulfur chloride 2 A' 450 339 -111 1.328
ClS2 Sulfur chloride 3 A' 196 141 -55 1.387
ZnCH3 Zinc monomethyl 3 A1 445 658 213 0.676
ZnCH3 Zinc monomethyl 6 E 315 650 335 0.485
BrONO Bromine nitrite 1 A' 1723 1376 -347 1.253
ZnCH2 Zinc methylene 4 B1 525 760 235 0.691
ONONO Nitrosyl nitrite 1 A1 1740 1422 -318 1.224
ONONO Nitrosyl nitrite 6 B1 140 107 -33 1.303
ONONO Nitrosyl nitrite 7 B2 1697 1361 -336 1.247
ONONO Nitrosyl nitrite 9 B2 380 545 165 0.697