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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
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
CH3OH Methyl alcohol 12 A" 200 321 121 0.623
CH3OH Methyl alcohol 12 A" 200 323 123 0.620
C2H6O2S Dimethyl sulfone 26 B2 771 618 -153 1.247
C2H6O2S Dimethyl sulfone 27 B2 465 290 -175 1.604
C3H4O2 β–Propiolactone 21 A" 113 169 56 0.669
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
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
CH3COOH Acetic acid 11 A' 657 532 -125 1.235
CH3NH2 methyl amine 9 A' 780 594 -186 1.314
CH3CH2NH2 Ethylamine 13 A' 773 621 -152 1.244
CHONH2 formamide 12 A" 289 498 210 0.579
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
CBr2F2 Methane, dibromodifluoro- 3 A1 140 299 159 0.468
C2F6 hexafluoroethane 4 A1u 68 53 -15 1.282
C3F8 perfluoropropane 13 A2 276 203 -73 1.359
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
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
C3H6O Oxetane 23 B2 1228 955 -273 1.286
C3O2 Carbon suboxide 7 Πu 61 174 113 0.350
HCNO fulminic acid 5 Π 224 338 114 0.663
C5H8 1,4-Pentadiene 16 A 137 289 152 0.475
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
COBr2 Carbonic dibromide 6 B2 512 325 -187 1.577
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 178 -49 1.274
CH3ONO Methyl nitrite 15 A" 186 145 -41 1.287
CH2D2 methane-d2 6 B1 3013 2244 -769 1.343
CH2D2 methane-d2 8 B2 2234 3033 799 0.736
CH3SSCH3 Disulfide, dimethyl 23 B 274 215 -59 1.273
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
CaO Calcium monoxide 1 Σ 732 554 -178 1.321
GeO2 Germanium dioxide 3 Πu 196 162 -34 1.209
LiOH lithium hydroxide 3 Π 257 478 221 0.537
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
GeH3CH3 methyl germane 6 A2 157 126 -31 1.246
CH3SiH3 methyl silane 6 A2 187 145 -42 1.288
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)- 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
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
SO2F2 Sulfuryl fluoride 1 A1 1269 827 -442 1.534
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
C4H9N Cyclobutylamine 21 A' 174 125 -49 1.389
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 107 -251 3.346
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 158 -106 1.674
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 865 -271 1.314
CH2OH Hydroxymethyl radical 9 A 234 345 111 0.678
SF6 Sulfur Hexafluoride 6 T2u 347 209 -138 1.661
SF6 Sulfur Hexafluoride 5 T2g 525 306 -219 1.715
SF6 Sulfur Hexafluoride 4 T1u 616 367 -249 1.678
SF6 Sulfur Hexafluoride 3 T1u 948 780 -168 1.215
SF6 Sulfur Hexafluoride 2 Eg 642 515 -127 1.246
SF6 Sulfur Hexafluoride 1 A1g 774 539 -235 1.435
OH- hydroxide anion 1 Σ 3738 3213 -525 1.164
NF2 Difluoroamino radical 2 A1 573 468 -105 1.224
CF Fluoromethylidyne 1 Σ 1308 1056 -252 1.239
CCl carbon monochloride 1 Σ 877 716 -161 1.226
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
SiH2Cl2 dichlorosilane 9 B2 590 487 -103 1.211
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
C2Cl2 dichloroacetylene 4 Πg 333 166 -167 2.007
C2Cl2+ dichloroacetylene cation 4 Πg 318 147 -171 2.162
C2Cl2+ dichloroacetylene cation 5 Πu 233 163 -70 1.428
HClO4 perchloric acid 2 A' 1307 1020 -287 1.282
HClO4 perchloric acid 3 A' 1180 686 -494 1.720
HClO4 perchloric acid 4 A' 1038 600 -438 1.730
HClO4 perchloric acid 5 A' 711 457 -254 1.556
HClO4 perchloric acid 6 A' 569 276 -293 2.065
HClO4 perchloric acid 7 A' 548 264 -284 2.073
HClO4 perchloric acid 8 A' 405 192 -213 2.113
HClO4 perchloric acid 9 A" 1242 682 -560 1.821
HClO4 perchloric acid 10 A" 576 275 -301 2.097
HClO4 perchloric acid 11 A" 408 200 -208 2.035
HClO4 perchloric acid 12 A" 191 72 -119 2.670
BF3+ boron trifluoride cation 3 E' 1662 710 -952 2.340
BF3+ boron trifluoride cation 4 E' 411 -314 -725 -1.307
NH3 Ammonia 2 A1 950 568 -382 1.673
H2SO4 Sulfuric acid 3 A 1136 789 -347 1.440
H2SO4 Sulfuric acid 4 A 831 574 -258 1.449
H2SO4 Sulfuric acid 5 A 548 326 -222 1.679
H2SO4 Sulfuric acid 6 A 422 302 -119 1.395
H2SO4 Sulfuric acid 7 A 379 222 -156 1.703
H2SO4 Sulfuric acid 8 A 224 170 -54 1.317
H2SO4 Sulfuric acid 10 B 1452 1135 -318 1.280
H2SO4 Sulfuric acid 11 B 1157 866 -291 1.337
H2SO4 Sulfuric acid 12 B 882 627 -255 1.406
H2SO4 Sulfuric acid 13 B 558 312 -246 1.791
H2SO4 Sulfuric acid 14 B 506 298 -208 1.699
H2SO4 Sulfuric acid 15 B 288 216 -71 1.330
SOCl2 thionyl chloride 1 A' 1251 920 -331 1.360
SOCl2 thionyl chloride 2 A' 492 372 -120 1.323
SOCl2 thionyl chloride 3 A' 344 244 -100 1.411
SOCl2 thionyl chloride 4 A' 194 121 -73 1.610
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
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
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
H2O2 Hydrogen peroxide 4 A 371 54 -317 6.858
KBr Potassium Bromide 1 Σ 213 172 -41 1.241
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
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
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
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
BrF3 Bromine trifluoride 1 A1 675 557 -118 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
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
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
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
Cl2O Dichlorine monoxide 2 A1 296 246 -50 1.204
SO2Cl2 Sulfuryl chloride 1 A1 1205 793 -412 1.519
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
GeCl Germanium monochloride 1 Σ 408 336 -71 1.212
N2O Nitrous oxide 3 Π 589 425 -164 1.385
S2Cl2 Disulfur dichloride 1 A 546 439 -107 1.245
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
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
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
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
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
GeCl2 Germanium dichloride 2 A1 160 126 -34 1.271
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
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
S8 Octasulfur 11 E3 248 192 -56 1.292
N2O4 Dinitrogen tetroxide 9 B2u 265 211 -54 1.255
N2O3 Dinitrogen trioxide 9 A" 63 124 61 0.508
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
SiF silicon monofluoride 1 Σ 857 676 -182 1.269
NS Mononitrogen monosulfide 1 Σ 1219 1003 -215 1.214
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
MgOH magnesium hydroxide 3 Π 188 405 217 0.464
PO2 Phosphorus dioxide 1 A1 1076 809 -267 1.330
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
AlS Aluminum sulfide 1 Σ 617 504 -113 1.224
S3- Sulfur trimer anion 3 B2 594 459 -136 1.296
SiH3Cl chlorosilane 3 A1 551 448 -103 1.230
SiH3F monofluorosilane 3 A1 872 711 -161 1.227
AlCl Aluminum monochloride 1 Σ 482 382 -100 1.263
BF Boron monofluoride 1 Σ 1402 1132 -270 1.239
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 9 E 579 347 -232 1.668
SF5Cl sulfur chloropentafluoride 10 E 441 263 -178 1.674
SF5Cl sulfur chloropentafluoride 11 E 397 164 -233 2.415
SF2 sulfur difluoride 1 A1 839 696 -142 1.204
SF2 sulfur difluoride 2 A1 355 243 -112 1.461
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 1 Σ 1151 922 -229 1.248
SO+ sulfur monoxide cation 1 Σ 1360 1058 -302 1.285
HOClO Chlorous acid 3 A 978 699 -279 1.400
AlF Aluminum monofluoride 1 Σ 802 655 -147 1.224
SiCl2 Dichlorosilylene 3 B2 509 420 -89 1.212
SiCl2 Dichlorosilylene 2 A1 201 148 -52 1.352
SiCl2 Dichlorosilylene 1 A1 522 422 -99 1.235
ND3 Ammonia-d3 2 A1 748 434 -314 1.722
AlFCl2 Aluminum dichloride fluoride 2 A1 450 363 -87 1.239
PO- phosphorus monoxide anion 1 Σ 1000 826 -174 1.211
F3PO Phosphoryl fluoride 6 E 336 219 -117 1.533
PO+ phosphorus monoxide cation 1 Σ 1405 1158 -247 1.213
F3PO Phosphoryl fluoride 5 E 482 312 -170 1.546
F3PO Phosphoryl fluoride 4 E 991 757 -234 1.308
F3PO Phosphoryl fluoride 3 A1 472 330 -142 1.432
F3PO Phosphoryl fluoride 2 A1 873 632 -241 1.381
F3PO Phosphoryl fluoride 1 A1 1417 1060 -357 1.337
H2S2 HSSH 4 A 417 328 -89 1.273
H2S2 HSSH 3 A 515 426 -88 1.207
Fe(CO)5 Iron pentacarbonyl 15 E' 74 47 -27 1.581
P2H4 H2PPH2 7 A 169 134 -35 1.265
PF phosphorus monofluoride 1 Σ 847 680 -166 1.245
PCl phosphorus chloride 1 Σ 577 443 -134 1.303
S3 Sulfur trimer 3 B2 680 531 -149 1.280
S3 Sulfur trimer 2 A1 281 199 -82 1.413
S3 Sulfur trimer 1 A1 581 478 -103 1.215
PN+ phosphorus nitride cation 1 Σ 1200 901 -299 1.332
SiCl3 trichlorosilyl radical 1 A1 470 366 -104 1.286
SiCl3 trichlorosilyl radical 3 E 582 466 -116 1.248
SF5Cl sulfur chloropentafluoride 7 B2 505 211 -294 2.394
SF5Cl sulfur chloropentafluoride 5 B1 625 295 -330 2.121
SF5Cl sulfur chloropentafluoride 4 A1 402 279 -123 1.442
SF5Cl sulfur chloropentafluoride 3 A1 602 401 -201 1.502
SF5Cl sulfur chloropentafluoride 2 A1 707 516 -191 1.370
SF5Cl sulfur chloropentafluoride 1 A1 855 685 -170 1.249
SF5Cl sulfur chloropentafluoride 8 E 909 754 -155 1.205
SiCl Clorosilylidyne 1 Σ 536 423 -112 1.265
H3O+ hydronium 2 A1 954 605 -349 1.577
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
S2 Sulfur diatomic 1 Σg 726 591 -135 1.228
H2POH Phosphinous acid 6 A' 797 638 -159 1.249
H2POH Phosphinous acid 9 A" 375 233 -143 1.614
SF3 Sulfur trifluoride 1 A' 844 688 -156 1.226
PO Phosphorus monoxide 1 Σ 1233 1002 -231 1.230
Al2 Aluminum diatomic 1 Σg 286 235 -51 1.216
AlO Aluminum monoxide 1 Σ 979 787 -193 1.245
HS2 Thiosulfeno radical 3 A' 596 476 -120 1.251
ClONO2 Chlorine nitrate 7 A' 273 210 -64 1.304
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
Mg2 Magnesium diatomic 1 Σg 51 36 -15 1.423
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
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
ClOO chloroperoxy radical 2 A' 414 190 -224 2.176
ClOO chloroperoxy radical 3 A' 201 90 -112 2.241
ZnCH3 Zinc monomethyl 6 E 315 601 286 0.524