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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
CH3COOH Acetic acid 11 A' 657 534 -123 1.230
CH3COOH Acetic acid 18 A" 93 74 -19 1.259
CH3OH Methyl alcohol 12 A" 200 389 189 0.515
CH3OH Methyl alcohol 12 A" 200 395 195 0.507
CH3OH Methyl alcohol 12 A" 200 389 189 0.515
CH3OH Methyl alcohol 12 A" 200 395 195 0.507
CH3CONH2 Acetamide 20 A 259 399 141 0.648
CCl4 Carbon tetrachloride 3 T2 776 647 -129 1.200
CCl4 Carbon tetrachloride 1 A1 459 377 -82 1.217
CH3OH Methyl alcohol 1 A' 3681 3271 -410 1.125
CH3OH Methyl alcohol 1 A' 3681 3266 -415 1.127
CH3OH Methyl alcohol 1 A' 3681 3271 -410 1.125
CH3OH Methyl alcohol 1 A' 3681 3266 -415 1.127
C3H4O2 β–Propiolactone 21 A" 113 164 51 0.687
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
HNCO Isocyanic acid 4 A' 777 624 -153 1.245
CH3SCH3 Dimethyl sulfide 7 A1 282 229 -53 1.233
CHONH2 formamide 12 A" 289 450 161 0.642
CH2Cl2 Methylene chloride 9 B2 758 606 -152 1.251
CH3NO2 Methane, nitro- 11 A" 1583 3092 1509 0.512
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
CH2CCl2 Ethene, 1,1-dichloro- 11 B2 800 656 -144 1.220
CHF2Cl difluorochloromethane 9 A" 366 288 -78 1.272
CH3COCl Acetyl Chloride 9 A' 445 353 -92 1.262
C3F8 perfluoropropane 13 A2 276 202 -74 1.368
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
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
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
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
CH3OCHO methyl formate 18 A" 130 90 -40 1.444
CH3CH2CHO Propanal 24 A" 135 106 -29 1.275
C4H8O2 1,4-Dioxane 19 Au 288 218 -70 1.319
C4H9N Pyrrolidine 36 A" 65 49 -16 1.321
C2Cl4 Tetrachloroethylene 8 B2u 908 756 -152 1.202
CO2 Carbon dioxide 3 Πu 667 552 -115 1.209
C2Cl4 Tetrachloroethylene 4 Au 110 89 -21 1.233
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
C4H4N2 Pyridazine 8 A1 964 786 -178 1.226
C4H4N2 Pyridazine 13 A2 421 346 -75 1.218
C2H4O3 trioxolane124 19 B 926 756 -170 1.224
C2H4O3 trioxolane124 21 B 193 148 -45 1.306
CH2N4 1H-Tetrazole 10 A' 969 752 -217 1.289
CH2N4 1H-Tetrazole 11 A' 925 680 -245 1.360
C2H2N4 sym-tetrazine 13 B2u 883 637 -246 1.386
C2H2N4 sym-tetrazine 18 B3u 254 114 -140 2.227
COFCl Carbonic chloride fluoride 4 A' 501 391 -110 1.282
COFCl Carbonic chloride fluoride 5 A' 415 337 -78 1.232
C2H2N4 sym-tetrazine 5 Au 335 266 -69 1.258
N2H4 Hydrazine 6 A 780 616 -164 1.267
C2N2 Cyanogen 4 Πg 503 779 276 0.646
C3H6O Oxetane 23 B2 1228 919 -309 1.336
C5H12 Propane, 2,2-dimethyl- 12 T1 203 322 119 0.630
C3H6O Oxetane 7 A1 1018 809 -209 1.258
C2H3NO3 Oxamic acid 21 A" 162 115 -47 1.414
Cl2CS Thiophosgene 2 A1 505 405 -100 1.246
C2H3NO3 Oxamic acid 3 A' 2600 3276 676 0.794
Cl2CS Thiophosgene 5 B2 816 617 -199 1.323
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
HCNO fulminic acid 5 Π 224 498 274 0.450
C3O2 Carbon suboxide 7 Πu 61 154 93 0.397
C5H8 1,4-Pentadiene 16 A 137 302 165 0.454
C5H8 1,4-Pentadiene 17 A 102 82 -20 1.245
COBr2 Carbonic dibromide 4 B1 757 487 -270 1.553
COBr2 Carbonic dibromide 6 B2 512 312 -200 1.642
C6H10 1,5-Hexadiene 14 Ag 351 262 -89 1.341
C6H10 1,5-Hexadiene 29 Bg 264 170 -94 1.550
CH3NO3 Methyl nitrate 11 A' 578 470 -108 1.231
CH3NO3 Methyl nitrate 16 A" 758 608 -150 1.246
CH2FCl fluorochloromethane 5 A' 760 579 -181 1.312
CH2FCl fluorochloromethane 6 A' 385 301 -84 1.278
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 174 -53 1.307
CH3ONO Methyl nitrite 15 A" 186 108 -78 1.715
CH2D2 methane-d2 6 B1 3013 2259 -754 1.334
CH2D2 methane-d2 8 B2 2234 3054 820 0.732
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
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
CuO Copper Monoxide 1 Σ 640 957 317 0.669
LiOH lithium hydroxide 3 Π 257 397 141 0.646
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)- 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)- 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
COHCl Formyl chloride 4 A' 739 593 -145 1.245
COHCl Formyl chloride 5 A' 457 359 -98 1.273
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 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
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
SF6 Sulfur Hexafluoride 1 A1g 774 582 -191 1.329
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 869 -267 1.308
ClNO Nitrosyl chloride 1 A' 1800 1486 -314 1.211
CH2OH Hydroxymethyl radical 9 A 234 439 205 0.533
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
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
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
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
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
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
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
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
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
ICl Iodine monochloride 1 Σ 384 311 -73 1.235
ClF3 Chlorine trifluoride 6 B2 442 206 -236 2.149
ClF3 Chlorine trifluoride 4 B1 328 259 -69 1.268
ClF3 Chlorine trifluoride 3 A1 328 72 -256 4.541
ClF3 Chlorine trifluoride 2 A1 529 431 -98 1.228
ClF3 Chlorine trifluoride 1 A1 752 506 -246 1.486
Cl2O Dichlorine monoxide 3 B2 686 561 -125 1.222
Cl2O Dichlorine monoxide 2 A1 296 236 -60 1.257
HOCl hypochlorous acid 1 A' 3609 3175 -434 1.137
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 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 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 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