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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 B3LYP/CEP-121G
Calculated values were scaled by 0.9745.

Species Name mode Symmetry Experiment Theory difference ratio
CH3CONH2 Acetamide 20 A 259 413 154 0.627
CH3COOH Acetic acid 11 A' 657 532 -125 1.235
C3H4O2 β–Propiolactone 21 A" 113 169 56 0.669
CH3OH Methyl alcohol 12 A" 200 321 121 0.623
CH3OH Methyl alcohol 12 A" 200 323 123 0.620
CH3OH Methyl alcohol 12 A" 200 321 121 0.623
CH3OH Methyl alcohol 12 A" 200 323 123 0.620
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 714 -292 1.410
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 279 -103 1.367
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 226 -82 1.363
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 229 -104 1.457
CH3NH2 methyl amine 9 A' 780 594 -186 1.314
C2H6O2S Dimethyl sulfone 17 B1 1269 1016 -253 1.249
C2H6O2S Dimethyl sulfone 18 B1 986 808 -178 1.220
C2H6O2S Dimethyl sulfone 19 B1 396 250 -146 1.586
C2H6O2S Dimethyl sulfone 20 B1 262 151 -111 1.734
C2H6O2S Dimethyl sulfone 26 B2 771 618 -153 1.247
C2H6O2S Dimethyl sulfone 27 B2 465 290 -175 1.604
C2H6O2S Dimethyl sulfone 6 A1 1013 723 -290 1.402
C2H6O2S Dimethyl sulfone 7 A1 703 536 -167 1.312
C2H6O2S Dimethyl sulfone 8 A1 496 303 -193 1.638
C2H6O2S Dimethyl sulfone 9 A1 294 197 -97 1.491
C2H6O2S Dimethyl sulfone 13 A2 326 201 -125 1.622
CHONH2 formamide 12 A" 289 498 210 0.579
CH3CH2NH2 Ethylamine 13 A' 773 621 -152 1.244
HNCO Isocyanic acid 4 A' 777 547 -229 1.419
HNCO Isocyanic acid 5 A' 577 478 -99 1.207
CH3SCH3 Dimethyl sulfide 7 A1 282 233 -49 1.212
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 217 -59 1.271
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 217 -59 1.271
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 217 -59 1.271
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 217 -59 1.271
CH3NO2 Methane, nitro- 11 A" 1583 3076 1493 0.515
C3F8 perfluoropropane 13 A2 276 203 -73 1.359
CBr2F2 Methane, dibromodifluoro- 3 A1 140 299 159 0.468
C2F6 hexafluoroethane 4 A1u 68 53 -15 1.282
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 517 -115 1.222
CH3COOCH3 methyl acetate 26 A" 136 94 -42 1.452
CH3COOCH3 methyl acetate 27 A" 110 47 -63 2.358
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 98 -20 1.201
C3H6O 2-Propen-1-ol 24 A 188 105 -83 1.794
CH3OCHO methyl formate 12 A' 318 265 -53 1.201
CH3OCHO methyl formate 18 A" 130 95 -35 1.375
C5H12 Pentane 23 A2 131 102 -29 1.289
C4H8O Furan, tetrahydro- 17 A 286 236 -50 1.210
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 154 -39 1.251
C4H8O2 1,4-Dioxane 19 Au 288 220 -68 1.308
C2Cl4 Tetrachloroethylene 4 Au 110 89 -21 1.232
C5H8 Cyclopentene 18 A' 254 124 -130 2.042
C4H8 cyclobutane 6 A1 199 140 -59 1.426
C2H4O3 trioxolane124 21 B 193 138 -55 1.400
N2H4 Hydrazine 6 A 780 591 -189 1.321
N2H4 Hydrazine 7 A 377 547 171 0.688
N2H4 Hydrazine 12 B 966 685 -281 1.411
C4H6O2 2,3-Butanedione 9 Ag 614 508 -106 1.209
C4H6O2 2,3-Butanedione 16 Au 48 36 -12 1.343
C4H6O2 2,3-Butanedione 21 Bg 240 90 -150 2.673
C4H2 Diacetylene 6 Πg 627 1519 892 0.413
C4H2 Diacetylene 7 Πg 482 725 243 0.665
C4H2 Diacetylene 8 Πu 630 975 345 0.646
C3H6O Oxetane 23 B2 1228 955 -273 1.286
C3O2 Carbon suboxide 7 Πu 61 174 113 0.350
C5H12 Propane, 2,2-dimethyl- 12 T1 203 293 90 0.694
C2H3NO3 Oxamic acid 3 A' 2600 3468 868 0.750
C2H3NO3 Oxamic acid 12 A' 687 565 -122 1.216
C2H3NO3 Oxamic acid 15 A' 328 252 -76 1.301
C2H3NO3 Oxamic acid 16 A" 984 766 -218 1.285
C2H3NO3 Oxamic acid 17 A" 815 631 -184 1.291
C2H3NO3 Oxamic acid 18 A" 745 606 -139 1.230
C2H3NO3 Oxamic acid 21 A" 162 64 -98 2.549
HCNO fulminic acid 5 Π 224 338 114 0.663
C5H8 1,4-Pentadiene 16 A 137 289 152 0.475
COBr2 Carbonic dibromide 6 B2 512 325 -187 1.577
C6H10 1,5-Hexadiene 14 Ag 351 257 -94 1.366
C6H10 1,5-Hexadiene 29 Bg 264 171 -93 1.548
COBr2 Carbonic dibromide 4 B1 757 469 -288 1.613
CH3SSCH3 Disulfide, dimethyl 23 B 274 215 -59 1.273
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 178 -49 1.274
CH3ONO Methyl nitrite 15 A" 186 145 -41 1.287
CH3SSCH3 Disulfide, dimethyl 10 A 509 421 -88 1.208
CH3SSCH3 Disulfide, dimethyl 11 A 240 192 -48 1.253
CH3SSCH3 Disulfide, dimethyl 13 A 117 77 -40 1.522
CH2D2 methane-d2 6 B1 3013 2244 -769 1.343
CH2D2 methane-d2 8 B2 2234 3033 799 0.736
LiOH lithium hydroxide 3 Π 257 478 221 0.537
CH3SiH3 methyl silane 6 A2 187 145 -42 1.288
CaO Calcium monoxide 1 Σ 732 554 -178 1.321
GeO2 Germanium dioxide 3 Πu 196 162 -34 1.209
SiF2 Silicon difluoride 1 A1 855 696 -159 1.228
SiF2 Silicon difluoride 2 A1 345 273 -72 1.262
SiF2 Silicon difluoride 3 B2 870 700 -170 1.243
SiF2 Silicon difluoride 2 A1 278 192 -87 1.452
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.691
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.691
C4H6O Cyclobutanone 12 A2 1163 935 -228 1.244
C4H6O Cyclobutanone 13 A2 909 658 -251 1.382
C4H6O Cyclobutanone 20 B1 63 48 -15 1.320
GeH3CH3 methyl germane 6 A2 157 126 -31 1.246
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.691
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.691
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 354 -102 1.289
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 354 -102 1.289
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 354 -102 1.289
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 354 -102 1.289
Si2H6 disilane 4 A1u 131 106 -25 1.235
CCl2 dichloromethylene 2 A1 335 269 -66 1.245
CCl2 dichloromethylene 3 B2 758 616 -141 1.229
CH3OO methylperoxy radical 12 A" 170 108 -62 1.581
CF2 Difluoromethylene 2 A1 667 553 -114 1.205
SF6 Sulfur Hexafluoride 1 A1g 774 539 -235 1.435
C4H9N Cyclobutylamine 21 A' 174 125 -49 1.389
SO2F2 Sulfuryl fluoride 2 A1 848 601 -247 1.412
SO2F2 Sulfuryl fluoride 3 A1 544 314 -230 1.732
SO2F2 Sulfuryl fluoride 4 A1 385 208 -177 1.853
SO2F2 Sulfuryl fluoride 5 A2 388 206 -182 1.884
SO2F2 Sulfuryl fluoride 6 B1 885 636 -249 1.390
SO2F2 Sulfuryl fluoride 7 B1 539 291 -248 1.854
SO2F2 Sulfuryl fluoride 8 B2 1502 921 -581 1.631
SO2F2 Sulfuryl fluoride 9 B2 553 310 -243 1.784
SF6 Sulfur Hexafluoride 2 Eg 642 515 -127 1.246
SF6 Sulfur Hexafluoride 3 T1u 948 780 -168 1.215
SF6 Sulfur Hexafluoride 4 T1u 616 367 -249 1.678
SF6 Sulfur Hexafluoride 5 T2g 525 306 -219 1.715
SF6 Sulfur Hexafluoride 6 T2u 347 209 -138 1.661
CH2OH Hydroxymethyl radical 9 A 234 345 111 0.678
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 158 -106 1.674
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 107 -251 3.346
SO2F2 Sulfuryl fluoride 1 A1 1269 827 -442 1.534
CF Fluoromethylidyne 1 Σ 1308 1056 -252 1.239
CCl carbon monochloride 1 Σ 877 716 -161 1.226
SiH2Cl2 dichlorosilane 9 B2 590 487 -103 1.211
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 865 -271 1.314
OH- hydroxide anion 1 Σ 3738 3213 -525 1.164
NF2 Difluoroamino radical 2 A1 573 468 -105 1.224
CCl+ carbon monochloride cation 1 Σ 1175 974 -201 1.206
SiH2Cl2 dichlorosilane 3 A1 527 430 -97 1.225
SiH2Cl2 dichlorosilane 4 A1 188 150 -38 1.256
C4H6 Methylenecyclopropane 17 B1 360 292 -68 1.235
SeO2 Selenium dioxide 1 A1 922 761 -161 1.212
SeO2 Selenium dioxide 2 A1 373 286 -87 1.304
SeO2 Selenium dioxide 3 B2 966 786 -179 1.228
SO2 Sulfur dioxide 1 A1 1151 854 -297 1.348
SO2 Sulfur dioxide 2 A1 518 367 -151 1.411
SO2 Sulfur dioxide 3 B2 1362 931 -430 1.462
SO3 Sulfur trioxide 1 A1' 1065 713 -352 1.494
SO3 Sulfur trioxide 2 A2" 498 259 -239 1.923
SO3 Sulfur trioxide 3 E' 1391 896 -495 1.552
SO3 Sulfur trioxide 4 E' 530 312 -218 1.701
SeS- selenium monosulfide anion 1 Σ 469 384 -85 1.221
AlCl3 Aluminum trichloride 4 E' 150 124 -26 1.207
KCl Potassium Chloride 1 Σ 281 233 -48 1.205
SOCl2 thionyl chloride 4 A' 194 121 -73 1.610
SOCl2 thionyl chloride 5 A" 455 364 -91 1.250
SOCl2 thionyl chloride 6 A" 284 207 -77 1.371
PCl3 Phosphorus trichloride 1 A1 504 416 -88 1.212
PCl3 Phosphorus trichloride 2 A1 252 189 -63 1.333
PCl3 Phosphorus trichloride 4 E 198 135 -63 1.461
H2SO4 Sulfuric acid 15 B 288 216 -71 1.330
H2SO4 Sulfuric acid 14 B 506 298 -208 1.699
H2SO4 Sulfuric acid 13 B 558 312 -246 1.791
H2SO4 Sulfuric acid 12 B 882 627 -255 1.406
H2SO4 Sulfuric acid 11 B 1157 866 -291 1.337
H2SO4 Sulfuric acid 10 B 1452 1135 -318 1.280
H2SO4 Sulfuric acid 8 A 224 170 -54 1.317
H2SO4 Sulfuric acid 7 A 379 222 -156 1.703
H2SO4 Sulfuric acid 6 A 422 302 -119 1.395
H2SO4 Sulfuric acid 5 A 548 326 -222 1.679
H2SO4 Sulfuric acid 4 A 831 574 -258 1.449
H2SO4 Sulfuric acid 3 A 1136 789 -347 1.440
NH3 Ammonia 2 A1 950 568 -382 1.673
PF5 Phosphorus pentafluoride 8 E" 520 356 -164 1.463
PF5 Phosphorus pentafluoride 7 E' 174 114 -60 1.524
PF5 Phosphorus pentafluoride 6 E' 533 374 -159 1.426
PF5 Phosphorus pentafluoride 5 E' 1024 810 -214 1.264
PF5 Phosphorus pentafluoride 4 A2" 575 409 -166 1.407
PF5 Phosphorus pentafluoride 1 A1' 816 592 -224 1.379
BF3+ boron trifluoride cation 4 E' 411 -314 -725 -1.307
BF3+ boron trifluoride cation 3 E' 1662 710 -952 2.340
SiO2 silicon dioxide 3 Πu 273 221 -52 1.234
ClFO3 Perchloryl fluoride 6 E 405 182 -223 2.227
ClFO3 Perchloryl fluoride 5 E 589 278 -311 2.115
ClFO3 Perchloryl fluoride 4 E 1315 702 -613 1.872
ClFO3 Perchloryl fluoride 3 A1 549 263 -286 2.087
ClFO3 Perchloryl fluoride 2 A1 715 482 -233 1.484
ClFO3 Perchloryl fluoride 1 A1 1061 622 -439 1.707
HClO4 perchloric acid 12 A" 191 72 -119 2.670
HClO4 perchloric acid 11 A" 408 200 -208 2.035
HClO4 perchloric acid 10 A" 576 275 -301 2.097
HClO4 perchloric acid 9 A" 1242 682 -560 1.821
HClO4 perchloric acid 8 A' 405 192 -213 2.113
HClO4 perchloric acid 7 A' 548 264 -284 2.073
HClO4 perchloric acid 6 A' 569 276 -293 2.065
HClO4 perchloric acid 5 A' 711 457 -254 1.556
HClO4 perchloric acid 4 A' 1038 600 -438 1.730
HClO4 perchloric acid 3 A' 1180 686 -494 1.720
HClO4 perchloric acid 2 A' 1307 1020 -287 1.282
C2Cl2+ dichloroacetylene cation 5 Πu 233 163 -70 1.428
SF4 Sulfur tetrafluoride 1 A1 892 675 -217 1.321
SF4 Sulfur tetrafluoride 3 A1 532 335 -197 1.589
SF4 Sulfur tetrafluoride 4 A1 228 94 -134 2.417
SF4 Sulfur tetrafluoride 5 A2 412 318 -94 1.297
SF4 Sulfur tetrafluoride 6 B1 865 681 -183 1.269
SF4 Sulfur tetrafluoride 7 B1 353 242 -111 1.461
SF4 Sulfur tetrafluoride 9 B2 475 349 -126 1.360
C2Cl2+ dichloroacetylene cation 4 Πg 318 147 -171 2.162
C2Cl2 dichloroacetylene 4 Πg 333 166 -167 2.007
SOCl2 thionyl chloride 3 A' 344 244 -100 1.411
SOCl2 thionyl chloride 2 A' 492 372 -120 1.323
AsF5 Arsenic pentafluoride 1 A1' 734 572 -162 1.284
AsF5 Arsenic pentafluoride 4 A2" 400 324 -76 1.236
AsF5 Arsenic pentafluoride 5 E' 811 672 -139 1.207
AsF5 Arsenic pentafluoride 6 E' 372 292 -80 1.273
AsF5 Arsenic pentafluoride 7 E' 123 101 -22 1.218
AsF5 Arsenic pentafluoride 8 E" 386 304 -82 1.270
SOCl2 thionyl chloride 1 A' 1251 920 -331 1.360
H2O2 Hydrogen peroxide 4 A 371 54 -317 6.858
KBr Potassium Bromide 1 Σ 213 172 -41 1.241
HSO3F Fluorosulfonic acid 5 A 896 625 -271 1.433
HSO3F Fluorosulfonic acid 6 A 823 583 -240 1.412
HSO3F Fluorosulfonic acid 7 A 562 319 -243 1.763
HSO3F Fluorosulfonic acid 8 A 551 306 -245 1.803
HSO3F Fluorosulfonic acid 9 A 518 298 -220 1.737
HSO3F Fluorosulfonic acid 10 A 409 267 -142 1.532
HSO3F Fluorosulfonic acid 11 A 390 220 -170 1.770
HSO3F Fluorosulfonic acid 12 A 266 153 -113 1.736
Cl2 Chlorine diatomic 1 Σg 560 458 -101 1.221
Cl2 Chlorine diatomic 1 Σg 560 458 -102 1.222
Cl2 Chlorine diatomic 1 Σg 560 458 -101 1.221
Cl2 Chlorine diatomic 1 Σg 560 458 -102 1.222
HN3 hydrogen azide 6 A" 607 497 -110 1.223
MgF2 Magnesium fluoride 3 Πu 165 118 -47 1.401
F2SO Thionyl Fluoride 1 A' 1335 965 -370 1.383
F2SO Thionyl Fluoride 2 A' 808 632 -176 1.279
F2SO Thionyl Fluoride 3 A' 530 339 -192 1.565
F2SO Thionyl Fluoride 4 A' 378 210 -168 1.800
F2SO Thionyl Fluoride 5 A" 747 598 -149 1.249
F2SO Thionyl Fluoride 6 A" 393 254 -138 1.544
FOOF Perfluoroperoxide 1 A 1210 941 -269 1.285
NF3 Nitrogen trifluoride 4 E 492 403 -89 1.220
PF3 Phosphorus trifluoride 1 A1 892 711 -181 1.254
PF3 Phosphorus trifluoride 2 A1 487 334 -153 1.456
PF3 Phosphorus trifluoride 3 E 860 697 -163 1.234
PF3 Phosphorus trifluoride 4 E 344 244 -100 1.408
BrF3 Bromine trifluoride 1 A1 675 557 -118 1.212
GeCl Germanium monochloride 1 Σ 408 336 -71 1.212
BrF3 Bromine trifluoride 3 A1 242 162 -80 1.492
BrF3 Bromine trifluoride 6 B2 350 255 -95 1.375
HSO3F Fluorosulfonic acid 2 A 1486 1124 -362 1.322
HSO3F Fluorosulfonic acid 3 A 1243 897 -346 1.386
HSO3F Fluorosulfonic acid 4 A 1150 808 -342 1.424
KF Potassium Fluoride 1 Σ 428 351 -77 1.218
FNO3 Fluorine nitrate 7 A' 303 248 -55 1.221
FNO3 Fluorine nitrate 9 A" 152 124 -28 1.224
BrF5 bromine pentafluoride 1 A1 683 531 -152 1.286
BrF5 bromine pentafluoride 2 A1 587 472 -115 1.244
BrF5 bromine pentafluoride 3 A1 369 247 -122 1.493
BrF5 bromine pentafluoride 4 B1 312 220 -92 1.416
BrF5 bromine pentafluoride 6 B2 281 152 -129 1.844
BrF5 bromine pentafluoride 8 E 415 272 -143 1.524
BrF5 bromine pentafluoride 9 E 237 166 -71 1.426
PCl5 Phosphorus pentachloride 5 E' 592 444 -148 1.333
PCl5 Phosphorus pentachloride 6 E' 273 194 -79 1.410
PCl5 Phosphorus pentachloride 7 E' 100 61 -39 1.644
PCl5 Phosphorus pentachloride 8 E" 261 188 -73 1.388
ClF3 Chlorine trifluoride 1 A1 752 609 -143 1.235
ClF3 Chlorine trifluoride 2 A1 529 433 -96 1.220
ClF3 Chlorine trifluoride 3 A1 328 179 -149 1.829
ClF3 Chlorine trifluoride 4 B1 328 225 -103 1.459
ClF3 Chlorine trifluoride 6 B2 442 277 -165 1.597
SiF4 Silicon tetrafluoride 1 A1 800 624 -176 1.281
SiF4 Silicon tetrafluoride 2 E 268 196 -72 1.365
SiF4 Silicon tetrafluoride 4 T2 389 301 -88 1.293
OClO Chlorine dioxide 1 A1 946 669 -276 1.413
OClO Chlorine dioxide 2 A1 448 274 -174 1.637
OClO Chlorine dioxide 3 B2 1110 696 -415 1.596
S8 Octasulfur 11 E3 248 192 -56 1.292
N2O Nitrous oxide 3 Π 589 425 -164 1.385
S2Cl2 Disulfur dichloride 1 A 546 439 -107 1.245
N2O4 Dinitrogen tetroxide 9 B2u 265 211 -54 1.255
S2Cl2 Disulfur dichloride 2 A 466 383 -83 1.215
S2Cl2 Disulfur dichloride 3 A 202 152 -50 1.330
S2Cl2 Disulfur dichloride 4 A 95 73 -22 1.301
S2Cl2 Disulfur dichloride 5 B 461 384 -77 1.202
S2Cl2 Disulfur dichloride 6 B 244 177 -67 1.375
SiHCl3 Trichlorosilane 2 A1 499 401 -98 1.244
SiHCl3 Trichlorosilane 3 A1 254 202 -52 1.257
SCl2 Sulfur dichloride 1 A1 525 430 -95 1.220
SCl2 Sulfur dichloride 1 A1 525 430 -95 1.220
SCl2 Sulfur dichloride 1 A1 525 430 -95 1.220
SCl2 Sulfur dichloride 1 A1 525 430 -95 1.220
SCl2 Sulfur dichloride 2 A1 208 150 -58 1.385
SCl2 Sulfur dichloride 2 A1 208 150 -58 1.385
SCl2 Sulfur dichloride 2 A1 208 150 -58 1.385
SCl2 Sulfur dichloride 2 A1 208 150 -58 1.385
SCl2 Sulfur dichloride 3 B2 535 426 -109 1.254
SCl2 Sulfur dichloride 3 B2 535 426 -109 1.254
SCl2 Sulfur dichloride 3 B2 535 426 -109 1.254
SCl2 Sulfur dichloride 3 B2 535 426 -109 1.254
SiHCl3 Trichlorosilane 5 E 600 498 -102 1.205
SiHCl3 Trichlorosilane 6 E 176 138 -38 1.271
NCl3 nitrogen trichloride 4 E 257 213 -44 1.205
Cl3PO Phosphoryl chloride 1 A1 1322 978 -344 1.352
Cl3PO Phosphoryl chloride 2 A1 481 357 -124 1.347
Cl3PO Phosphoryl chloride 3 A1 266 187 -79 1.421
Cl3PO Phosphoryl chloride 4 E 590 452 -138 1.306
Cl3PO Phosphoryl chloride 5 E 333 233 -100 1.426
NS Mononitrogen monosulfide 1 Σ 1219 1003 -215 1.214
Cl3PO Phosphoryl chloride 6 E 187 128 -59 1.459
SiCl4 Silane, tetrachloro- 1 A1 424 331 -93 1.280
SiCl4 Silane, tetrachloro- 2 E 150 114 -36 1.315
SiCl4 Silane, tetrachloro- 3 T2 621 516 -105 1.204
SiCl4 Silane, tetrachloro- 4 T2 221 175 -46 1.261
PCl5 Phosphorus pentachloride 1 A1' 395 295 -100 1.337
PCl5 Phosphorus pentachloride 2 A1' 370 236 -134 1.571
PCl5 Phosphorus pentachloride 3 A2" 465 374 -91 1.243
PCl5 Phosphorus pentachloride 4 A2" 299 221 -78 1.350
Cl2O Dichlorine monoxide 2 A1 296 246 -50 1.204
SO2Cl2 Sulfuryl chloride 1 A1 1205 793 -412 1.519
MgOH magnesium hydroxide 3 Π 188 405 217 0.464
SO2Cl2 Sulfuryl chloride 2 A1 577 384 -193 1.502
SO2Cl2 Sulfuryl chloride 3 A1 408 252 -156 1.617
SO2Cl2 Sulfuryl chloride 4 A1 218 122 -96 1.787
SO2Cl2 Sulfuryl chloride 5 A2 282 166 -116 1.700
SO2Cl2 Sulfuryl chloride 6 B1 586 403 -183 1.453
SO2Cl2 Sulfuryl chloride 7 B1 388 232 -156 1.670
SO2Cl2 Sulfuryl chloride 8 B2 1434 900 -534 1.593
SO2Cl2 Sulfuryl chloride 9 B2 362 219 -143 1.652
GeCl2 Germanium dichloride 2 A1 160 126 -34 1.271
AlS Aluminum sulfide 1 Σ 617 504 -113 1.224
S8 Octasulfur 1 A1 475 392 -83 1.211
S8 Octasulfur 2 A1 218 168 -50 1.296
S8 Octasulfur 3 B1 411 319 -92 1.289
S8 Octasulfur 4 B2 243 189 -54 1.284
S8 Octasulfur 5 E1 471 390 -81 1.208
S8 Octasulfur 6 E1 191 151 -40 1.265
S3 Sulfur trimer 1 A1 581 478 -103 1.215
S3 Sulfur trimer 2 A1 281 199 -82 1.413
S3 Sulfur trimer 3 B2 680 531 -149 1.280
S8 Octasulfur 7 E2 475 395 -80 1.201
S8 Octasulfur 8 E2 152 115 -37 1.319
S8 Octasulfur 10 E3 437 354 -83 1.234
N2O3 Dinitrogen trioxide 9 A" 63 124 61 0.508
SiF silicon monofluoride 1 Σ 857 676 -182 1.269
Fe(CO)5 Iron pentacarbonyl 15 E' 74 47 -27 1.581
C3 carbon trimer 3 Πu 63 357 294 0.177
C3 carbon trimer 3 Πu 63 357 294 0.177
C3 carbon trimer 3 Πu 63 357 294 0.177
C3 carbon trimer 3 Πu 63 357 294 0.177
PO2 Phosphorus dioxide 1 A1 1076 809 -267 1.330
F3PO Phosphoryl fluoride 4 E 991 757 -234 1.308
F3PO Phosphoryl fluoride 5 E 482 312 -170 1.546
F3PO Phosphoryl fluoride 6 E 336 219 -117 1.533
PO2 Phosphorus dioxide 2 A1 397 306 -91 1.298
PO2 Phosphorus dioxide 3 B2 1328 770 -557 1.723
CaOH Calcium monohydroxide 2 Σ 353 535 182 0.659
C4 Carbon tetramer 4 Πg 323 553 230 0.584
P4 Phosphorus tetramer 2 E 361 296 -64 1.218
P4 Phosphorus tetramer 3 T2 467 384 -83 1.215
AlCl Aluminum monochloride 1 Σ 482 382 -100 1.263
AlF Aluminum monofluoride 1 Σ 802 655 -147 1.224
S3- Sulfur trimer anion 3 B2 594 459 -136 1.296
P2H4 H2PPH2 7 A 169 134 -35 1.265
H2S2 HSSH 3 A 515 426 -88 1.207
H2S2 HSSH 4 A 417 328 -89 1.273
SiH3Cl chlorosilane 3 A1 551 448 -103 1.230
F3PO Phosphoryl fluoride 1 A1 1417 1060 -357 1.337
F3PO Phosphoryl fluoride 2 A1 873 632 -241 1.381
F3PO Phosphoryl fluoride 3 A1 472 330 -142 1.432
SF5Cl sulfur chloropentafluoride 10 E 441 263 -178 1.674
SF5Cl sulfur chloropentafluoride 11 E 397 164 -233 2.415
AlFCl2 Aluminum dichloride fluoride 2 A1 450 363 -87 1.239
AlF2Cl Aluminum chloride difluoride 3 A1 250 205 -45 1.217
AlF2Cl Aluminum chloride difluoride 6 B2 200 162 -38 1.236
HPO HPO 2 A' 1188 954 -234 1.246
SO+ sulfur monoxide cation 1 Σ 1360 1058 -302 1.285
SiCl Clorosilylidyne 1 Σ 536 423 -112 1.265
SiH3F monofluorosilane 3 A1 872 711 -161 1.227
SiCl2 Dichlorosilylene 2 A1 201 148 -52 1.352
SiCl2 Dichlorosilylene 3 B2 509 420 -89 1.212
AlO Aluminum monoxide 1 Σ 979 787 -193 1.245
BF Boron monofluoride 1 Σ 1402 1132 -270 1.239
ClONO2 Chlorine nitrate 7 A' 273 210 -64 1.304
KrF2 Krypton difluoride 3 Πu 235 175 -60 1.343
SiH- silicon monohydride anion 1 Σ 2175 1611 -564 1.350
SiH- silicon monohydride anion 1 Σ 2175 1610 -565 1.351
SiH- silicon monohydride anion 1 Σ 2175 1611 -564 1.350
SiH- silicon monohydride anion 1 Σ 2175 1610 -565 1.351
SF5Cl sulfur chloropentafluoride 1 A1 855 685 -170 1.249
SF5Cl sulfur chloropentafluoride 2 A1 707 516 -191 1.370
SF5Cl sulfur chloropentafluoride 3 A1 602 401 -201 1.502
SF5Cl sulfur chloropentafluoride 4 A1 402 279 -123 1.442
SF5Cl sulfur chloropentafluoride 5 B1 625 295 -330 2.121
SF5Cl sulfur chloropentafluoride 7 B2 505 211 -294 2.394
SF5Cl sulfur chloropentafluoride 8 E 909 754 -155 1.205
SF5Cl sulfur chloropentafluoride 9 E 579 347 -232 1.668
SF2 sulfur difluoride 1 A1 839 696 -142 1.204
SF2 sulfur difluoride 2 A1 355 243 -112 1.461
PF phosphorus monofluoride 1 Σ 847 680 -166 1.245
SO Sulfur monoxide 1 Σ 1151 922 -229 1.248
HOClO Chlorous acid 3 A 978 699 -279 1.400
ND3 Ammonia-d3 2 A1 748 434 -314 1.722
SiCl2 Dichlorosilylene 1 A1 522 422 -99 1.235
H3O+ hydronium 2 A1 954 605 -349 1.577
PO- phosphorus monoxide anion 1 Σ 1000 826 -174 1.211
PO Phosphorus monoxide 1 Σ 1233 1002 -231 1.230
PO+ phosphorus monoxide cation 1 Σ 1405 1158 -247 1.213
HS2 Thiosulfeno radical 3 A' 596 476 -120 1.251
S2 Sulfur diatomic 1 Σg 726 591 -135 1.228
MgCl magnesium monochloride 1 Σ 462 380 -82 1.215
SCl sulfur monochloride 1 Σ 575 467 -108 1.231
SCl sulfur monochloride 1 Σ 575 467 -108 1.231
SCl sulfur monochloride 1 Σ 575 467 -108 1.231
SCl sulfur monochloride 1 Σ 575 467 -108 1.231
CaCl calcium monochloride 1 Σ 368 298 -70 1.235
PF+ phosphorus monofluoride cation 1 Σ 1053 791 -262 1.331
Mg2 Magnesium diatomic 1 Σg 51 36 -15 1.423
SF3 Sulfur trifluoride 1 A' 844 688 -156 1.226
SiCl3 trichlorosilyl radical 1 A1 470 366 -104 1.286
SiCl3 trichlorosilyl radical 3 E 582 466 -116 1.248
BCl boron monochloride 1 Σ 840 676 -165 1.243
SSO Disulfur monoxide 1 A' 1166 856 -310 1.362
SSO Disulfur monoxide 2 A' 679 527 -152 1.289
SSO Disulfur monoxide 3 A' 380 278 -102 1.365
OBrO OBrO 1 A1 799 626 -173 1.277
OBrO OBrO 2 A1 312 227 -85 1.374
OBrO OBrO 3 B2 849 596 -253 1.424
PCl phosphorus chloride 1 Σ 577 443 -134 1.303
ClOO chloroperoxy radical 2 A' 414 190 -224 2.176
ClOO chloroperoxy radical 3 A' 201 90 -112 2.241
PN+ phosphorus nitride cation 1 Σ 1200 901 -299 1.332
Al2 Aluminum diatomic 1 Σg 286 235 -51 1.216
ClS2 Sulfur chloride 1 A' 662 526 -136 1.259
ClS2 Sulfur chloride 2 A' 450 356 -94 1.264
ClS2 Sulfur chloride 3 A' 196 159 -37 1.232
ZnCH3 Zinc monomethyl 6 E 315 601 286 0.524
H2POH Phosphinous acid 6 A' 797 638 -159 1.249
H2POH Phosphinous acid 9 A" 375 233 -143 1.614