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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 mPW1PW91/6-31G
Calculated values were scaled by 0.9466.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 11 A' 657 547 -110 1.200
CH3COOH Acetic acid 18 A" 93 77 -16 1.207
CH3OH Methyl alcohol 12 A" 200 328 128 0.610
CH3OH Methyl alcohol 12 A" 200 328 128 0.610
CH3OH Methyl alcohol 12 A" 200 328 128 0.610
CH3OH Methyl alcohol 12 A" 200 328 128 0.610
CH3CONH2 Acetamide 20 A 259 408 149 0.635
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 769 -237 1.309
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 282 -100 1.353
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 231 -77 1.334
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 218 -115 1.527
C3H4O2 β–Propiolactone 21 A" 113 175 62 0.646
CH3COCH3 Acetone 12 A2 77 40 -37 1.916
C2H6O2S Dimethyl sulfone 6 A1 1013 786 -227 1.288
C2H6O2S Dimethyl sulfone 7 A1 703 565 -138 1.245
C2H6O2S Dimethyl sulfone 8 A1 496 336 -160 1.474
C2H6O2S Dimethyl sulfone 9 A1 294 211 -83 1.393
C2H6O2S Dimethyl sulfone 13 A2 326 199 -127 1.642
C2H6O2S Dimethyl sulfone 17 B1 1269 1038 -231 1.222
C2H6O2S Dimethyl sulfone 19 B1 396 263 -133 1.506
C2H6O2S Dimethyl sulfone 20 B1 262 162 -100 1.621
C2H6O2S Dimethyl sulfone 27 B2 465 300 -165 1.549
CH3NH2 methyl amine 9 A' 780 532 -248 1.467
CH3CH2NH2 Ethylamine 13 A' 773 567 -206 1.364
CHONH2 formamide 12 A" 289 526 237 0.549
HNCO Isocyanic acid 4 A' 777 542 -235 1.434
HNCO Isocyanic acid 5 A' 577 471 -107 1.227
HNCO Isocyanic acid 6 A" 656 541 -115 1.213
CH3SCH3 Dimethyl sulfide 7 A1 282 234 -48 1.203
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 224 -52 1.231
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 224 -52 1.230
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 224 -52 1.231
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 224 -52 1.230
CH3COCl Acetyl Chloride 15 A" 166 129 -37 1.285
CBr2F2 Methane, dibromodifluoro- 3 A1 140 303 163 0.462
C3F8 perfluoropropane 13 A2 276 206 -70 1.342
N(CH3)3 Trimethylamine 7 A1 367 293 -74 1.251
C2F6 hexafluoroethane 4 A1u 68 54 -14 1.262
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 524 -108 1.207
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 54 -21 1.393
CH3COOCH3 methyl acetate 26 A" 136 91 -45 1.502
CH3COOCH3 methyl acetate 27 A" 110 50 -60 2.185
C3H6O 2-Propen-1-ol 24 A 188 101 -87 1.859
CH3OCHO methyl formate 18 A" 130 83 -47 1.558
C3H6O 2-Propen-1-ol 22 A 377 310 -67 1.217
C5H12 Pentane 23 A2 131 105 -26 1.242
C4H8O Furan, tetrahydro- 17 A 286 238 -48 1.202
C4H9N Pyrrolidine 36 A" 65 38 -27 1.693
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 158 -35 1.220
C4H9N Pyrrolidine 19 A' 299 247 -52 1.209
C4H8O2 1,4-Dioxane 19 Au 288 228 -60 1.263
CO2 Carbon dioxide 3 Πu 667 547 -120 1.219
C5H8 Cyclopentene 18 A' 254 120 -134 2.114
C4H8 cyclobutane 6 A1 199 160 -39 1.245
C2H4O3 trioxolane124 21 B 193 151 -42 1.276
N2H4 Hydrazine 6 A 780 647 -133 1.205
N2H4 Hydrazine 12 B 966 505 -461 1.914
C4H6O2 2,3-Butanedione 21 Bg 240 90 -150 2.657
C5H12 Propane, 2,2-dimethyl- 12 T1 203 297 94 0.684
C2H3NO3 Oxamic acid 3 A' 2600 3448 848 0.754
C2H3NO3 Oxamic acid 15 A' 328 261 -67 1.258
C2H3NO3 Oxamic acid 16 A" 984 784 -200 1.255
C2H3NO3 Oxamic acid 17 A" 815 671 -144 1.214
C2H3NO3 Oxamic acid 21 A" 162 80 -82 2.029
C3H6O Oxetane 23 B2 1228 956 -272 1.285
C3O2 Carbon suboxide 7 Πu 61 136 75 0.449
HCNO fulminic acid 5 Π 224 377 153 0.594
C5H8 1,4-Pentadiene 16 A 137 288 151 0.476
C5H8 1,4-Pentadiene 17 A 102 83 -19 1.235
C6H10 1,5-Hexadiene 14 Ag 351 256 -95 1.370
C6H10 1,5-Hexadiene 29 Bg 264 172 -92 1.536
COBr2 Carbonic dibromide 4 B1 757 489 -268 1.547
COBr2 Carbonic dibromide 6 B2 512 325 -187 1.573
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 177 -50 1.279
CH3ONO Methyl nitrite 15 A" 186 145 -41 1.283
CH3SSCH3 Disulfide, dimethyl 10 A 509 422 -87 1.206
CH3SSCH3 Disulfide, dimethyl 11 A 240 194 -46 1.239
CH3SSCH3 Disulfide, dimethyl 13 A 117 78 -39 1.505
CH3SSCH3 Disulfide, dimethyl 23 B 274 217 -57 1.260
CH2D2 methane-d2 6 B1 3013 2245 -768 1.342
CH2D2 methane-d2 8 B2 2234 3035 801 0.736
C2F2 difluoroacetylene 4 Πg 270 198 -72 1.362
C4H6O Cyclobutanone 12 A2 1163 940 -223 1.237
C4H6O Cyclobutanone 13 A2 909 648 -261 1.403
CaO Calcium monoxide 1 Σ 732 533 -199 1.372
GeO2 Germanium dioxide 3 Πu 196 130 -65 1.501
LiOH lithium hydroxide 3 Π 257 414 157 0.620
SiF2 Silicon difluoride 2 A1 345 275 -70 1.252
SiF2 Silicon difluoride 2 A1 278 217 -61 1.282
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 211 67 0.683
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 348 -108 1.312
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 134 -37 1.275
CCl2 dichloromethylene 3 B2 758 605 -153 1.253
CH3OO methylperoxy radical 12 A" 170 115 -55 1.476
CH3OCH2CN Methoxyacetonitrile 24 A" 113 80 -33 1.413
CH3OCH2CN Methoxyacetonitrile 15 A' 243 166 -77 1.464
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 870 -266 1.306
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 144 -120 1.831
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 98 -260 3.650
SF6 Sulfur Hexafluoride 1 A1g 774 594 -180 1.303
SF6 Sulfur Hexafluoride 4 T1u 616 383 -232 1.606
SF6 Sulfur Hexafluoride 5 T2g 525 321 -204 1.638
SF6 Sulfur Hexafluoride 6 T2u 347 212 -135 1.640
CH2OH Hydroxymethyl radical 9 A 234 366 132 0.639
SO2F2 Sulfuryl fluoride 1 A1 1269 892 -377 1.422
SO2F2 Sulfuryl fluoride 2 A1 848 653 -195 1.299
SO2F2 Sulfuryl fluoride 3 A1 544 343 -201 1.587
SO2F2 Sulfuryl fluoride 4 A1 385 223 -162 1.726
SO2F2 Sulfuryl fluoride 5 A2 388 223 -165 1.742
SO2F2 Sulfuryl fluoride 6 B1 885 705 -180 1.256
SO2F2 Sulfuryl fluoride 7 B1 539 315 -224 1.710
SO2F2 Sulfuryl fluoride 8 B2 1502 1010 -492 1.487
SO2F2 Sulfuryl fluoride 9 B2 553 334 -219 1.656
OH- hydroxide anion 1 Σ 3738 3105 -634 1.204
SiH2Cl2 dichlorosilane 4 A1 188 153 -35 1.232
CCl carbon monochloride 1 Σ 877 700 -177 1.252
NF2 Difluoroamino radical 2 A1 573 475 -98 1.207
HClO4 perchloric acid 2 A' 1307 1040 -267 1.257
HClO4 perchloric acid 3 A' 1180 747 -433 1.579
HClO4 perchloric acid 4 A' 1038 639 -399 1.623
HClO4 perchloric acid 5 A' 711 487 -224 1.461
HClO4 perchloric acid 6 A' 569 297 -272 1.917
HClO4 perchloric acid 7 A' 548 285 -263 1.926
HClO4 perchloric acid 8 A' 405 198 -207 2.045
HClO4 perchloric acid 9 A" 1242 745 -497 1.667
HClO4 perchloric acid 10 A" 576 300 -276 1.920
HClO4 perchloric acid 11 A" 408 209 -199 1.954
HClO4 perchloric acid 12 A" 191 -90 -281 -2.120
C4H6 Methylenecyclopropane 17 B1 360 295 -65 1.219
H2SO4 Sulfuric acid 11 B 1157 939 -218 1.232
H2SO4 Sulfuric acid 12 B 882 677 -205 1.303
H2SO4 Sulfuric acid 13 B 558 331 -227 1.686
H2SO4 Sulfuric acid 14 B 506 312 -194 1.622
H2SO4 Sulfuric acid 15 B 288 181 -107 1.592
SeO2 Selenium dioxide 2 A1 373 309 -64 1.207
SO2 Sulfur dioxide 1 A1 1151 884 -267 1.302
SO2 Sulfur dioxide 2 A1 518 378 -140 1.370
SO2 Sulfur dioxide 3 B2 1362 986 -376 1.381
SO3 Sulfur trioxide 1 A1' 1065 757 -308 1.407
SOCl2 thionyl chloride 4 A' 194 124 -70 1.566
SOCl2 thionyl chloride 5 A" 455 363 -92 1.255
SOCl2 thionyl chloride 6 A" 284 208 -76 1.364
SO3 Sulfur trioxide 2 A2" 498 281 -217 1.775
SO3 Sulfur trioxide 3 E' 1391 968 -423 1.437
SO3 Sulfur trioxide 4 E' 530 337 -193 1.575
SeS- selenium monosulfide anion 1 Σ 469 385 -84 1.217
SeS Selenium monosulfide 1 Σ 556 463 -93 1.200
AlCl3 Aluminum trichloride 4 E' 150 124 -26 1.211
C2Cl2+ dichloroacetylene cation 5 Πu 233 165 -68 1.410
ClFO3 Perchloryl fluoride 1 A1 1061 662 -399 1.602
ClFO3 Perchloryl fluoride 2 A1 715 524 -191 1.365
ClFO3 Perchloryl fluoride 3 A1 549 286 -263 1.920
ClFO3 Perchloryl fluoride 4 E 1315 765 -550 1.718
ClFO3 Perchloryl fluoride 5 E 589 301 -288 1.958
ClFO3 Perchloryl fluoride 6 E 405 195 -210 2.074
SiO2 silicon dioxide 3 Πu 273 178 -95 1.535
BF3+ boron trifluoride cation 3 E' 1662 663 -998 2.505
BF3+ boron trifluoride cation 4 E' 411 -372 -783 -1.104
PF5 Phosphorus pentafluoride 1 A1' 816 647 -169 1.261
PF5 Phosphorus pentafluoride 4 A2" 575 414 -161 1.387
PF5 Phosphorus pentafluoride 6 E' 533 383 -150 1.391
PF5 Phosphorus pentafluoride 7 E' 174 139 -35 1.252
PF5 Phosphorus pentafluoride 8 E" 520 356 -164 1.461
HF Hydrogen fluoride 1 Σ 4138 3620 -519 1.143
NH3 Ammonia 2 A1 950 384 -566 2.473
H2SO4 Sulfuric acid 3 A 1136 848 -288 1.340
H2SO4 Sulfuric acid 4 A 831 614 -217 1.354
H2SO4 Sulfuric acid 5 A 548 350 -198 1.567
H2SO4 Sulfuric acid 6 A 422 278 -144 1.519
H2SO4 Sulfuric acid 7 A 379 216 -162 1.750
H2SO4 Sulfuric acid 8 A 224 144 -80 1.553
H2SO4 Sulfuric acid 10 B 1452 1152 -301 1.261
SOCl2 thionyl chloride 1 A' 1251 955 -296 1.310
SOCl2 thionyl chloride 2 A' 492 374 -118 1.314
SiF4 Silicon tetrafluoride 1 A1 800 664 -136 1.204
SiF4 Silicon tetrafluoride 2 E 268 203 -65 1.320
SiF4 Silicon tetrafluoride 4 T2 389 310 -79 1.256
SOCl2 thionyl chloride 3 A' 344 246 -98 1.397
PCl3 Phosphorus trichloride 1 A1 504 419 -85 1.202
PCl3 Phosphorus trichloride 2 A1 252 196 -56 1.283
PCl3 Phosphorus trichloride 4 E 198 142 -56 1.392
HN3 hydrogen azide 6 A" 607 506 -101 1.200
MgF2 Magnesium fluoride 3 Πu 165 113 -52 1.466
F2SO Thionyl Fluoride 1 A' 1335 998 -337 1.337
F2SO Thionyl Fluoride 3 A' 530 359 -171 1.477
F2SO Thionyl Fluoride 4 A' 378 226 -151 1.668
F2SO Thionyl Fluoride 6 A" 393 264 -129 1.488
FOOF Perfluoroperoxide 1 A 1210 898 -312 1.348
NF3 Nitrogen trifluoride 4 E 492 406 -86 1.212
PF3 Phosphorus trifluoride 2 A1 487 351 -136 1.386
PF3 Phosphorus trifluoride 4 E 344 247 -97 1.391
ClF3 Chlorine trifluoride 3 A1 328 216 -112 1.519
ClF3 Chlorine trifluoride 4 B1 328 231 -97 1.423
ClF3 Chlorine trifluoride 6 B2 442 298 -144 1.485
Cl2 Chlorine diatomic 1 Σg 560 461 -99 1.215
Cl2 Chlorine diatomic 1 Σg 560 461 -99 1.215
Cl2 Chlorine diatomic 1 Σg 560 461 -99 1.215
Cl2 Chlorine diatomic 1 Σg 560 461 -99 1.215
AsF5 Arsenic pentafluoride 6 E' 372 307 -65 1.211
AsF5 Arsenic pentafluoride 8 E" 386 320 -66 1.208
BrF3 Bromine trifluoride 3 A1 242 196 -46 1.237
BrF3 Bromine trifluoride 4 B1 242 198 -44 1.225
BrF3 Bromine trifluoride 6 B2 350 282 -68 1.243
HSO3F Fluorosulfonic acid 2 A 1486 1127 -359 1.318
HSO3F Fluorosulfonic acid 3 A 1243 970 -273 1.281
HSO3F Fluorosulfonic acid 4 A 1150 869 -281 1.324
HSO3F Fluorosulfonic acid 5 A 896 689 -207 1.300
HSO3F Fluorosulfonic acid 6 A 823 631 -192 1.304
HSO3F Fluorosulfonic acid 7 A 562 345 -217 1.628
HSO3F Fluorosulfonic acid 8 A 551 326 -225 1.692
HSO3F Fluorosulfonic acid 9 A 518 323 -195 1.603
HSO3F Fluorosulfonic acid 10 A 409 264 -145 1.550
HSO3F Fluorosulfonic acid 11 A 390 223 -167 1.748
HSO3F Fluorosulfonic acid 12 A 266 151 -115 1.760
S2Cl2 Disulfur dichloride 1 A 546 432 -114 1.264
S2Cl2 Disulfur dichloride 2 A 466 388 -78 1.200
S2Cl2 Disulfur dichloride 3 A 202 155 -47 1.302
S2Cl2 Disulfur dichloride 4 A 95 75 -20 1.270
S2Cl2 Disulfur dichloride 6 B 244 182 -62 1.340
BrF5 bromine pentafluoride 1 A1 683 555 -128 1.230
SF4 Sulfur tetrafluoride 1 A1 892 714 -177 1.248
SiCl4 Silane, tetrachloro- 4 T2 221 179 -42 1.235
SF4 Sulfur tetrafluoride 3 A1 532 374 -158 1.423
SF4 Sulfur tetrafluoride 4 A1 228 91 -137 2.509
SF4 Sulfur tetrafluoride 7 B1 353 277 -76 1.274
SF4 Sulfur tetrafluoride 9 B2 475 376 -99 1.263
BrF5 bromine pentafluoride 2 A1 587 479 -108 1.226
BrF5 bromine pentafluoride 3 A1 369 280 -89 1.319
BrF5 bromine pentafluoride 4 B1 312 226 -86 1.383
BrF5 bromine pentafluoride 6 B2 281 181 -100 1.557
BrF5 bromine pentafluoride 8 E 415 310 -105 1.338
BrF5 bromine pentafluoride 9 E 237 162 -75 1.461
SO2Cl2 Sulfuryl chloride 6 B1 586 409 -177 1.434
SO2Cl2 Sulfuryl chloride 7 B1 388 239 -149 1.625
SO2Cl2 Sulfuryl chloride 8 B2 1434 982 -452 1.460
SO2Cl2 Sulfuryl chloride 9 B2 362 223 -139 1.625
ZnCN Zinc monocyanide 3 Π 212 149 -63 1.421
N2O Nitrous oxide 3 Π 589 443 -146 1.329
SiHCl3 Trichlorosilane 2 A1 499 413 -86 1.208
SiHCl3 Trichlorosilane 3 A1 254 205 -49 1.242
SiHCl3 Trichlorosilane 6 E 176 142 -34 1.243
Cl3PO Phosphoryl chloride 1 A1 1322 1016 -306 1.301
Cl3PO Phosphoryl chloride 2 A1 481 368 -113 1.308
Cl3PO Phosphoryl chloride 3 A1 266 196 -70 1.358
Cl3PO Phosphoryl chloride 4 E 590 458 -132 1.288
Cl3PO Phosphoryl chloride 5 E 333 241 -92 1.382
Cl3PO Phosphoryl chloride 6 E 187 135 -52 1.382
SiCl4 Silane, tetrachloro- 1 A1 424 346 -78 1.226
SiCl4 Silane, tetrachloro- 2 E 150 117 -33 1.278
PCl5 Phosphorus pentachloride 1 A1' 395 305 -90 1.294
PCl5 Phosphorus pentachloride 2 A1' 370 238 -132 1.553
PCl5 Phosphorus pentachloride 3 A2" 465 380 -85 1.225
PCl5 Phosphorus pentachloride 4 A2" 299 229 -70 1.305
PCl5 Phosphorus pentachloride 5 E' 592 460 -132 1.287
PCl5 Phosphorus pentachloride 6 E' 273 200 -73 1.364
PCl5 Phosphorus pentachloride 7 E' 100 64 -36 1.562
PCl5 Phosphorus pentachloride 8 E" 261 195 -66 1.340
OClO Chlorine dioxide 1 A1 946 684 -261 1.382
OClO Chlorine dioxide 2 A1 448 287 -161 1.562
OClO Chlorine dioxide 3 B2 1110 724 -386 1.532
SO2Cl2 Sulfuryl chloride 1 A1 1205 839 -366 1.436
SO2Cl2 Sulfuryl chloride 2 A1 577 398 -179 1.448
SO2Cl2 Sulfuryl chloride 3 A1 408 262 -146 1.556
SO2Cl2 Sulfuryl chloride 4 A1 218 126 -92 1.726
SO2Cl2 Sulfuryl chloride 5 A2 282 169 -113 1.669
S8 Octasulfur 1 A1 475 394 -81 1.206
S8 Octasulfur 2 A1 218 170 -48 1.281
S8 Octasulfur 3 B1 411 331 -80 1.241
S8 Octasulfur 4 B2 243 192 -51 1.265
S8 Octasulfur 5 E1 471 392 -79 1.203
S8 Octasulfur 6 E1 191 154 -37 1.244
S8 Octasulfur 8 E2 152 118 -34 1.287
S8 Octasulfur 10 E3 437 363 -74 1.205
S8 Octasulfur 11 E3 248 194 -54 1.280
N2O4 Dinitrogen tetroxide 9 B2u 265 216 -49 1.230
N2O3 Dinitrogen trioxide 9 A" 63 140 77 0.451
NS Mononitrogen monosulfide 1 Σ 1219 1007 -212 1.210
C3 carbon trimer 3 Πu 63 199 135 0.319
C3 carbon trimer 3 Πu 63 197 133 0.323
C3 carbon trimer 3 Πu 63 199 135 0.319
C3 carbon trimer 3 Πu 63 197 133 0.323
GeCl2 Germanium dichloride 2 A1 160 133 -27 1.202
SiH3Cl chlorosilane 3 A1 551 457 -94 1.205
MgOH magnesium hydroxide 3 Π 188 346 158 0.543
PO2 Phosphorus dioxide 1 A1 1076 837 -239 1.285
PO2 Phosphorus dioxide 2 A1 397 315 -82 1.260
PO2 Phosphorus dioxide 3 B2 1328 848 -479 1.565
CaOH Calcium monohydroxide 2 Σ 353 573 220 0.616
CaOH Calcium monohydroxide 3 Π 609 455 -154 1.338
P4 Phosphorus tetramer 2 E 361 300 -61 1.202
P4 Phosphorus tetramer 3 T2 467 387 -80 1.208
NCl nitrogen monochloride 1 Σ 828 678 -150 1.221
S3- Sulfur trimer anion 3 B2 594 465 -129 1.277
S3 Sulfur trimer 1 A1 581 480 -101 1.209
S3 Sulfur trimer 2 A1 281 204 -77 1.378
S3 Sulfur trimer 3 B2 680 536 -144 1.270
SCl2 Sulfur dichloride 1 A1 525 432 -93 1.216
SCl2 Sulfur dichloride 1 A1 525 432 -93 1.216
SCl2 Sulfur dichloride 1 A1 525 432 -93 1.216
SCl2 Sulfur dichloride 1 A1 525 432 -93 1.216
SCl2 Sulfur dichloride 2 A1 208 154 -54 1.354
SCl2 Sulfur dichloride 2 A1 208 154 -54 1.354
SCl2 Sulfur dichloride 2 A1 208 154 -54 1.354
SCl2 Sulfur dichloride 2 A1 208 154 -54 1.354
SCl2 Sulfur dichloride 3 B2 535 426 -109 1.255
SCl2 Sulfur dichloride 3 B2 535 426 -109 1.255
SCl2 Sulfur dichloride 3 B2 535 426 -109 1.255
SCl2 Sulfur dichloride 3 B2 535 426 -109 1.255
H2S2 HSSH 3 A 515 428 -87 1.203
H2S2 HSSH 4 A 417 339 -78 1.231
F3PO Phosphoryl fluoride 1 A1 1417 1109 -308 1.278
F3PO Phosphoryl fluoride 2 A1 873 688 -185 1.268
F3PO Phosphoryl fluoride 3 A1 472 345 -127 1.370
F3PO Phosphoryl fluoride 5 E 482 327 -155 1.476
F3PO Phosphoryl fluoride 6 E 336 226 -110 1.484
AlFCl2 Aluminum dichloride fluoride 2 A1 450 370 -80 1.217
ND3 Ammonia-d3 2 A1 748 294 -454 2.542
SiCl2 Dichlorosilylene 1 A1 522 432 -90 1.208
SiCl2 Dichlorosilylene 2 A1 201 153 -48 1.311
AlCl Aluminum monochloride 1 Σ 482 393 -88 1.225
KrF2 Krypton difluoride 3 Πu 235 177 -58 1.325
SiH- silicon monohydride anion 1 Σ 2175 1619 -556 1.343
SiH- silicon monohydride anion 1 Σ 2175 1619 -556 1.343
SiH- silicon monohydride anion 1 Σ 2175 1619 -556 1.343
SiH- silicon monohydride anion 1 Σ 2175 1619 -556 1.343
SF5Cl sulfur chloropentafluoride 2 A1 707 564 -143 1.253
SF5Cl sulfur chloropentafluoride 3 A1 602 419 -183 1.438
SF5Cl sulfur chloropentafluoride 4 A1 402 288 -114 1.395
SF5Cl sulfur chloropentafluoride 5 B1 625 306 -319 2.040
SF5Cl sulfur chloropentafluoride 7 B2 505 214 -291 2.359
SF5Cl sulfur chloropentafluoride 9 E 579 361 -218 1.604
PO Phosphorus monoxide 1 Σ 1233 1024 -209 1.204
PO Phosphorus monoxide 1 Σ 1233 1024 -209 1.204
PO Phosphorus monoxide 1 Σ 1233 1024 -209 1.204
PO Phosphorus monoxide 1 Σ 1233 1024 -209 1.204
SF5Cl sulfur chloropentafluoride 10 E 441 270 -171 1.633
SF5Cl sulfur chloropentafluoride 11 E 397 165 -232 2.401
AlO Aluminum monoxide 1 Σ 979 812 -167 1.206
HPO HPO 2 A' 1188 972 -216 1.222
ClONO2 Chlorine nitrate 7 A' 273 213 -61 1.286
SO Sulfur monoxide 1 Σ 1151 946 -205 1.216
SO Sulfur monoxide 1 Σ 1151 946 -205 1.216
SO Sulfur monoxide 1 Σ 1151 946 -205 1.216
SO Sulfur monoxide 1 Σ 1151 946 -205 1.216
SO+ sulfur monoxide cation 1 Σ 1360 1077 -283 1.263
HOClO Chlorous acid 3 A 978 721 -257 1.356
NBr nitrogen monobromide 1 Σ 692 569 -123 1.216
H3O+ hydronium 2 A1 954 610 -345 1.566
ZnH2 Zinc hydride 3 Πu 633 486 -146 1.300
PO+ phosphorus monoxide cation 1 Σ 1405 1165 -240 1.206
HS2 Thiosulfeno radical 3 A' 596 474 -122 1.258
SCl sulfur monochloride 1 Σ 575 463 -111 1.240
SCl sulfur monochloride 1 Σ 575 463 -111 1.240
SCl sulfur monochloride 1 Σ 575 463 -111 1.240
SCl sulfur monochloride 1 Σ 575 463 -111 1.240
FO2 Dioxygen monofluoride 2 A' 579 308 -272 1.883
FO2 Dioxygen monofluoride 3 A' 376 189 -187 1.986
CaCl calcium monochloride 1 Σ 368 292 -76 1.260
SiCl Clorosilylidyne 1 Σ 536 434 -102 1.235
H2OH2O water dimer 12 A" 88 133 45 0.661
CHBr bromomethylene 3 A' 676 555 -122 1.219
PCl phosphorus chloride 1 Σ 577 443 -134 1.303
ClOO chloroperoxy radical 2 A' 414 219 -195 1.891
ClOO chloroperoxy radical 3 A' 201 102 -99 1.966
SiCl3 trichlorosilyl radical 1 A1 470 381 -89 1.233
BCl boron monochloride 1 Σ 840 680 -160 1.236
SSO Disulfur monoxide 1 A' 1166 893 -273 1.306
SSO Disulfur monoxide 2 A' 679 530 -149 1.281
SSO Disulfur monoxide 3 A' 380 282 -98 1.345
OBrO OBrO 1 A1 799 636 -164 1.257
OBrO OBrO 2 A1 312 247 -66 1.266
OBrO OBrO 3 B2 849 642 -206 1.322
S2 Sulfur diatomic 1 Σg 726 594 -131 1.221
GeH2 germylene 1 A1 1856 910 -946 2.040
GeH2 germylene 2 A1 916 1787 871 0.513
BrO Bromine monoxide 1 Σ 726 604 -122 1.202
PF+ phosphorus monofluoride cation 1 Σ 1053 850 -203 1.239
H2OH2O water dimer 10 A" 523 763 240 0.685
H2OH2O water dimer 11 A" 108 164 56 0.660
H2POH Phosphinous acid 9 A" 375 239 -136 1.570
Mg2 Magnesium diatomic 1 Σg 51 75 24 0.682
Mg2 Magnesium diatomic 1 Σg 51 75 24 0.682
Mg2 Magnesium diatomic 1 Σg 51 75 24 0.682
Mg2 Magnesium diatomic 1 Σg 51 75 24 0.682
ClS2 Sulfur chloride 1 A' 662 520 -142 1.272
ClS2 Sulfur chloride 2 A' 450 359 -91 1.252
ZnCH3 Zinc monomethyl 6 E 315 622 307 0.507
H2OH2O water dimer 7 A' 143 229 86 0.625
H2OH2O water dimer 8 A' 103 165 62 0.623