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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 HF/6-31G
Calculated values were scaled by 0.9029.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 174 61 0.651
CH3COCH3 Acetone 12 A2 77 57 -20 1.361
CH3CONH2 Acetamide 20 A 259 411 152 0.629
C2H6O2S Dimethyl sulfone 7 A1 703 550 -153 1.277
C2H6O2S Dimethyl sulfone 8 A1 496 302 -194 1.643
C2H6O2S Dimethyl sulfone 9 A1 294 219 -75 1.344
C2H6O2S Dimethyl sulfone 13 A2 326 208 -118 1.569
C2H6O2S Dimethyl sulfone 18 B1 986 770 -216 1.281
C2H6O2S Dimethyl sulfone 19 B1 396 255 -141 1.555
C2H6O2S Dimethyl sulfone 20 B1 262 158 -104 1.658
C2H6O2S Dimethyl sulfone 27 B2 465 283 -182 1.643
CH3OH Methyl alcohol 12 A" 200 299 99 0.668
CH3OH Methyl alcohol 12 A" 200 299 99 0.668
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 644 -362 1.563
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 270 -112 1.414
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 222 -86 1.388
CH3OH Methyl alcohol 12 A" 200 299 99 0.668
CH3OH Methyl alcohol 12 A" 200 299 99 0.668
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 213 -120 1.560
C2H6O2S Dimethyl sulfone 6 A1 1013 689 -324 1.470
CH3NH2 methyl amine 9 A' 780 575 -205 1.357
HCN+ hydrogen cyanide cation 2 Σ 1800 1391 -409 1.294
CH3CH2NH2 Ethylamine 13 A' 773 578 -195 1.338
CHONH2 formamide 12 A" 289 523 234 0.552
HNCO Isocyanic acid 4 A' 777 581 -196 1.337
HNCO Isocyanic acid 5 A' 577 302 -276 1.914
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 225 -51 1.226
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 224 -52 1.230
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 225 -51 1.226
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 224 -52 1.230
CH3COCl Acetyl Chloride 15 A" 166 134 -32 1.238
N(CH3)3 Trimethylamine 7 A1 367 301 -66 1.218
N(CH3)3 Trimethylamine 22 E 281 225 -56 1.251
CBr2F2 Methane, dibromodifluoro- 3 A1 140 311 171 0.450
C3F8 perfluoropropane 13 A2 276 216 -60 1.280
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 56 -19 1.343
CH3COCH2CH3 2-Butanone 33 A" 87 31 -56 2.833
CH3COOCH3 methyl acetate 27 A" 110 91 -19 1.208
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 97 -21 1.213
C3H6O 2-Propen-1-ol 24 A 188 99 -89 1.894
C5H12 Pentane 23 A2 131 100 -31 1.308
C4H8O Furan, tetrahydro- 17 A 286 224 -62 1.279
C3H6O3 1,3,5-Trioxane 7 A1 476 366 -110 1.299
C3H6O3 1,3,5-Trioxane 20 E 307 234 -73 1.314
CH3NHCH3 Dimethylamine 24 A" 257 200 -57 1.282
C4H8O2 1,4-Dioxane 19 Au 288 228 -60 1.263
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 157 -36 1.231
C5H8 Cyclopentene 18 A' 254 103 -151 2.459
C2H4O3 trioxolane124 21 B 193 160 -33 1.204
C4H8 cyclobutane 6 A1 199 145 -54 1.370
N2H4 Hydrazine 6 A 780 598 -182 1.304
N2H4 Hydrazine 7 A 377 555 178 0.679
N2H4 Hydrazine 12 B 966 659 -307 1.467
C2H2N4 sym-tetrazine 18 B3u 254 392 138 0.648
C4H6O2 2,3-Butanedione 21 Bg 240 107 -133 2.250
C2H4S Thiirane 5 A1 627 514 -114 1.221
OCS Carbonyl sulfide 2 Σ 859 694 -165 1.238
C3H6O Oxetane 23 B2 1228 970 -258 1.266
HCNO fulminic acid 3 Σ 1254 906 -349 1.385
HCNO fulminic acid 5 Π 224 458 234 0.489
C3O2 Carbon suboxide 7 Πu 61 124 63 0.490
C2H3NO3 Oxamic acid 15 A' 328 273 -55 1.201
C2H3NO3 Oxamic acid 16 A" 984 809 -175 1.216
C2H3NO3 Oxamic acid 18 A" 745 602 -143 1.237
C2H3NO3 Oxamic acid 21 A" 162 63 -99 2.579
C2H3NO3 Oxamic acid 3 A' 2600 3471 871 0.749
Zn(CH3)2 dimethyl zinc 11 E' 134 109 -25 1.232
C5H8 1,4-Pentadiene 16 A 137 296 159 0.463
C5H8 1,4-Pentadiene 17 A 102 84 -18 1.219
COBr2 Carbonic dibromide 4 B1 757 497 -260 1.523
COBr2 Carbonic dibromide 6 B2 512 340 -172 1.506
C6H10 1,5-Hexadiene 14 Ag 351 262 -89 1.341
C6H10 1,5-Hexadiene 29 Bg 264 156 -108 1.689
CH2D2 methane-d2 6 B1 3013 2202 -811 1.368
CH2D2 methane-d2 8 B2 2234 2976 742 0.751
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 182 -45 1.245
CH3SSCH3 Disulfide, dimethyl 11 A 240 199 -41 1.204
CH3SSCH3 Disulfide, dimethyl 13 A 117 70 -47 1.672
CH3SSCH3 Disulfide, dimethyl 23 B 274 224 -50 1.222
CaO Calcium monoxide 1 Σ 732 350 -383 2.095
ZnS Zinc sulfide 1 Σ 459 354 -105 1.298
CH3SiH3 methyl silane 6 A2 187 154 -33 1.212
C4H6O Cyclobutanone 13 A2 909 689 -220 1.320
GeO2 Germanium dioxide 3 Πu 196 149 -47 1.313
LiOH lithium hydroxide 3 Π 257 443 186 0.580
SiF2 Silicon difluoride 2 A1 278 229 -49 1.212
MgO magnesium oxide 1 Σ 785 564 -222 1.393
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 365 -91 1.250
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 365 -91 1.251
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 365 -91 1.250
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 365 -91 1.251
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 115 -56 1.490
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 114 -57 1.496
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 115 -56 1.490
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 114 -57 1.496
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 219 75 0.658
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 219 75 0.658
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 219 75 0.658
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 219 75 0.658
CCl2 dichloromethylene 3 B2 758 622 -136 1.218
C2H5 Ethyl radical 9 A' 528 420 -108 1.257
CN Cyano radical 1 Σ 2069 1597 -471 1.295
C2H+ Ethynyl cation 3 Π 550 843 294 0.652
CH3 Methyl radical 2 A2" 606 438 -168 1.383
CH3 Methyl radical 2 A2" 606 438 -168 1.383
CH3 Methyl radical 2 A2" 606 438 -168 1.383
CH3 Methyl radical 2 A2" 606 438 -168 1.383
CH2OH Hydroxymethyl radical 9 A 234 344 110 0.680
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 90 -268 3.997
C6H8 1,3,5-Hexatriene, (Z)- 36 B2 243 351 108 0.692
SF6 Sulfur Hexafluoride 6 T2u 347 247 -100 1.405
SF6 Sulfur Hexafluoride 5 T2g 525 363 -162 1.447
SF6 Sulfur Hexafluoride 4 T1u 616 434 -182 1.420
SO2F2 Sulfuryl fluoride 2 A1 848 619 -229 1.370
SO2F2 Sulfuryl fluoride 3 A1 544 354 -190 1.538
SO2F2 Sulfuryl fluoride 4 A1 385 255 -130 1.509
SO2F2 Sulfuryl fluoride 5 A2 388 242 -146 1.605
SO2F2 Sulfuryl fluoride 7 B1 539 314 -225 1.717
SO2F2 Sulfuryl fluoride 8 B2 1502 769 -733 1.953
SO2F2 Sulfuryl fluoride 9 B2 553 345 -208 1.601
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 867 -269 1.310
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 127 -137 2.077
SO2F2 Sulfuryl fluoride 1 A1 1269 837 -432 1.517
C4H9N Cyclobutylamine 21 A' 174 136 -38 1.277
OH- hydroxide anion 1 Σ 3738 3134 -604 1.193
HO2 Hydroperoxy radical 3 A' 1098 810 -287 1.354
CCl carbon monochloride 1 Σ 877 624 -253 1.405
SiH2Cl2 dichlorosilane 3 A1 527 434 -93 1.213
SiH2Cl2 dichlorosilane 4 A1 188 156 -32 1.209
SiH2Cl2 dichlorosilane 9 B2 590 488 -102 1.210
CH2CHO Vinyloxy radical 11 A" 557 802 245 0.694
SO2 Sulfur dioxide 2 A1 518 410 -107 1.262
SO2 Sulfur dioxide 3 B2 1362 1032 -330 1.319
AlCl3 Aluminum trichloride 4 E' 150 124 -26 1.206
KCl Potassium Chloride 1 Σ 281 225 -56 1.250
LiCl lithium chloride 1 Σ 643 535 -108 1.202
C2Cl2+ dichloroacetylene cation 4 Πg 318 464 147 0.684
C2Cl2+ dichloroacetylene cation 5 Πu 233 177 -56 1.316
SO2 Sulfur dioxide 1 A1 1151 933 -218 1.234
C2Cl2 dichloroacetylene 4 Πg 333 548 215 0.607
SO3 Sulfur trioxide 1 A1' 1065 729 -336 1.461
H2SO4 Sulfuric acid 11 B 1157 790 -367 1.465
H2SO4 Sulfuric acid 13 B 558 338 -220 1.649
H2SO4 Sulfuric acid 14 B 506 325 -181 1.557
H2SO4 Sulfuric acid 15 B 288 218 -69 1.317
SO3 Sulfur trioxide 2 A2" 498 277 -221 1.800
SO3 Sulfur trioxide 3 E' 1391 836 -555 1.664
SO3 Sulfur trioxide 4 E' 530 325 -205 1.631
SOCl2 thionyl chloride 1 A' 1251 748 -503 1.672
SOCl2 thionyl chloride 2 A' 492 396 -96 1.241
SOCl2 thionyl chloride 3 A' 344 259 -85 1.326
SOCl2 thionyl chloride 4 A' 194 155 -39 1.251
SOCl2 thionyl chloride 6 A" 284 213 -71 1.331
CuCl Copper monochloride 1 Σ 418 317 -101 1.319
SiO2 silicon dioxide 2 Σu 1416 1173 -243 1.207
SiO2 silicon dioxide 3 Πu 273 202 -71 1.351
BF3+ boron trifluoride cation 4 E' 411 323 -88 1.272
H2SO4 Sulfuric acid 3 A 1136 789 -347 1.440
H2SO4 Sulfuric acid 4 A 831 607 -225 1.370
H2SO4 Sulfuric acid 5 A 548 368 -180 1.490
H2SO4 Sulfuric acid 6 A 422 298 -124 1.417
H2SO4 Sulfuric acid 7 A 379 249 -130 1.523
HClO4 perchloric acid 3 A' 1180 693 -487 1.702
HClO4 perchloric acid 4 A' 1038 172 -866 6.038
HClO4 perchloric acid 5 A' 711 127 -584 5.595
HClO4 perchloric acid 6 A' 569 92 -477 6.173
HClO4 perchloric acid 7 A' 548 70 -478 7.778
HClO4 perchloric acid 8 A' 405 60 -345 6.779
HClO4 perchloric acid 9 A" 1242 203 -1039 6.106
HClO4 perchloric acid 10 A" 576 183 -393 3.143
HClO4 perchloric acid 11 A" 408 50 -358 8.172
HClO4 perchloric acid 12 A" 191 -115 -306 -1.662
H2SO4 Sulfuric acid 10 B 1452 1173 -280 1.239
F2SO Thionyl Fluoride 4 A' 378 290 -88 1.304
F2SO Thionyl Fluoride 6 A" 393 283 -110 1.387
FOOF Perfluoroperoxide 4 A 202 157 -45 1.289
FOOF Perfluoroperoxide 5 B 614 934 320 0.658
PCl3 Phosphorus trichloride 1 A1 504 416 -88 1.212
PCl3 Phosphorus trichloride 2 A1 252 208 -44 1.210
PCl3 Phosphorus trichloride 4 E 198 153 -45 1.291
Cl2 Chlorine diatomic 1 Σg 560 462 -97 1.211
Cl2 Chlorine diatomic 1 Σg 560 462 -97 1.211
Cl2 Chlorine diatomic 1 Σg 560 462 -97 1.211
Cl2 Chlorine diatomic 1 Σg 560 462 -97 1.211
PF5 Phosphorus pentafluoride 4 A2" 575 444 -131 1.296
PF5 Phosphorus pentafluoride 6 E' 533 413 -120 1.290
PF5 Phosphorus pentafluoride 8 E" 520 385 -135 1.350
HF Hydrogen fluoride 1 Σ 4138 3734 -405 1.108
NH3 Ammonia 2 A1 950 541 -409 1.757
HN3 hydrogen azide 6 A" 607 500 -107 1.214
HSO3F Fluorosulfonic acid 6 A 823 612 -211 1.345
HSO3F Fluorosulfonic acid 7 A 562 361 -201 1.559
HSO3F Fluorosulfonic acid 8 A 551 340 -211 1.621
HSO3F Fluorosulfonic acid 9 A 518 330 -188 1.570
HSO3F Fluorosulfonic acid 10 A 409 284 -125 1.439
HSO3F Fluorosulfonic acid 11 A 390 252 -138 1.545
HSO3F Fluorosulfonic acid 12 A 266 208 -58 1.278
MgF2 Magnesium fluoride 3 Πu 165 117 -48 1.407
F2SO Thionyl Fluoride 1 A' 1335 856 -479 1.559
F2SO Thionyl Fluoride 3 A' 530 395 -135 1.341
FOOF Perfluoroperoxide 1 A 1210 940 -270 1.287
SiF4 Silicon tetrafluoride 2 E 268 211 -57 1.273
SiF4 Silicon tetrafluoride 4 T2 389 321 -68 1.210
ClF3 Chlorine trifluoride 4 B1 328 263 -65 1.246
ClF3 Chlorine trifluoride 6 B2 442 360 -82 1.227
BeCl2 Beryllium chloride 3 Πu 238 198 -40 1.200
HSO3F Fluorosulfonic acid 2 A 1486 1147 -339 1.295
HSO3F Fluorosulfonic acid 3 A 1243 808 -435 1.538
HSO3F Fluorosulfonic acid 4 A 1150 793 -357 1.450
ZnCl Zinc monochloride 1 Σ 391 319 -71 1.222
FNO3 Fluorine nitrate 9 A" 152 100 -52 1.514
GeCl Germanium monochloride 1 Σ 408 311 -97 1.312
PF3 Phosphorus trifluoride 2 A1 487 387 -100 1.259
PF3 Phosphorus trifluoride 4 E 344 277 -67 1.241
SF4 Sulfur tetrafluoride 3 A1 532 422 -110 1.261
SF4 Sulfur tetrafluoride 4 A1 228 128 -100 1.784
SiHCl3 Trichlorosilane 6 E 176 146 -30 1.208
Cl3PO Phosphoryl chloride 1 A1 1322 921 -401 1.436
Cl3PO Phosphoryl chloride 2 A1 481 380 -101 1.265
Cl3PO Phosphoryl chloride 3 A1 266 207 -59 1.287
Cl3PO Phosphoryl chloride 4 E 590 483 -107 1.223
Cl3PO Phosphoryl chloride 5 E 333 247 -86 1.346
Cl3PO Phosphoryl chloride 6 E 187 146 -41 1.282
O3 Ozone 3 B2 1042 768 -274 1.357
GeCl2 Germanium dichloride 1 A1 409 329 -80 1.243
S8 Octasulfur 11 E3 248 193 -55 1.286
BrF5 bromine pentafluoride 6 B2 281 223 -58 1.263
N2O Nitrous oxide 2 Σ 1285 931 -354 1.380
N2O Nitrous oxide 3 Π 589 401 -188 1.468
S2Cl2 Disulfur dichloride 1 A 546 436 -110 1.252
S2Cl2 Disulfur dichloride 3 A 202 152 -50 1.329
S2Cl2 Disulfur dichloride 4 A 95 64 -31 1.476
S2Cl2 Disulfur dichloride 6 B 244 192 -52 1.274
SiHCl3 Trichlorosilane 2 A1 499 411 -88 1.213
SiHCl3 Trichlorosilane 3 A1 254 209 -45 1.217
SiCl4 Silane, tetrachloro- 1 A1 424 346 -78 1.227
SiCl4 Silane, tetrachloro- 2 E 150 121 -29 1.238
SiCl4 Silane, tetrachloro- 4 T2 221 183 -38 1.209
PCl5 Phosphorus pentachloride 1 A1' 395 308 -87 1.281
PCl5 Phosphorus pentachloride 2 A1' 370 235 -135 1.572
PCl5 Phosphorus pentachloride 3 A2" 465 359 -106 1.294
PCl5 Phosphorus pentachloride 4 A2" 299 234 -65 1.280
PCl5 Phosphorus pentachloride 5 E' 592 479 -113 1.236
PCl5 Phosphorus pentachloride 6 E' 273 205 -68 1.331
PCl5 Phosphorus pentachloride 7 E' 100 70 -30 1.419
PCl5 Phosphorus pentachloride 8 E" 261 199 -62 1.312
SO2Cl2 Sulfuryl chloride 1 A1 1205 627 -578 1.921
C3 carbon trimer 3 Πu 63 248 185 0.255
C3 carbon trimer 3 Πu 63 248 185 0.255
C3 carbon trimer 3 Πu 63 248 185 0.255
C3 carbon trimer 3 Πu 63 248 185 0.255
SO2Cl2 Sulfuryl chloride 2 A1 577 411 -166 1.404
SO2Cl2 Sulfuryl chloride 3 A1 408 268 -140 1.525
SO2Cl2 Sulfuryl chloride 4 A1 218 152 -66 1.438
SO2Cl2 Sulfuryl chloride 5 A2 282 183 -99 1.545
SO2Cl2 Sulfuryl chloride 6 B1 586 461 -125 1.271
SO2Cl2 Sulfuryl chloride 7 B1 388 246 -142 1.576
SO2Cl2 Sulfuryl chloride 8 B2 1434 726 -708 1.976
SO2Cl2 Sulfuryl chloride 9 B2 362 232 -130 1.561
OClO Chlorine dioxide 1 A1 946 611 -334 1.547
OClO Chlorine dioxide 2 A1 448 259 -189 1.727
OClO Chlorine dioxide 3 B2 1110 807 -303 1.375
CaOH Calcium monohydroxide 3 Π 609 506 -103 1.203
S8 Octasulfur 1 A1 475 387 -88 1.228
S8 Octasulfur 2 A1 218 171 -47 1.273
S8 Octasulfur 5 E1 471 389 -82 1.210
S8 Octasulfur 6 E1 191 153 -38 1.245
AlS Aluminum sulfide 1 Σ 617 381 -236 1.618
PS phosphorus sulfide 1 Σ 739 325 -414 2.274
CP Carbon monophosphide 1 Σ 1240 826 -414 1.501
S3- Sulfur trimer anion 3 B2 594 -262 -856 -2.267
N2O3 Dinitrogen trioxide 7 A' 205 295 90 0.696
N2O3 Dinitrogen trioxide 9 A" 63 127 64 0.496
SCl2 Sulfur dichloride 1 A1 525 429 -96 1.223
SCl2 Sulfur dichloride 1 A1 525 429 -96 1.223
SCl2 Sulfur dichloride 1 A1 525 429 -96 1.223
SCl2 Sulfur dichloride 1 A1 525 429 -96 1.223
SCl2 Sulfur dichloride 2 A1 208 163 -45 1.273
SCl2 Sulfur dichloride 2 A1 208 163 -45 1.273
SCl2 Sulfur dichloride 2 A1 208 163 -45 1.273
SCl2 Sulfur dichloride 2 A1 208 163 -45 1.273
SCl2 Sulfur dichloride 3 B2 535 444 -91 1.205
SCl2 Sulfur dichloride 3 B2 535 444 -91 1.205
SCl2 Sulfur dichloride 3 B2 535 444 -91 1.205
SCl2 Sulfur dichloride 3 B2 535 444 -91 1.205
H2S2 HSSH 3 A 515 428 -86 1.202
H2S2 HSSH 4 A 417 318 -99 1.312
GeS2 Germanium disulfide 2 Σu 653 542 -111 1.205
MgS magnesium sulfide 1 Σ 529 427 -102 1.239
NS Mononitrogen monosulfide 1 Σ 1219 389 -830 3.134
SiN Silicon nitride 1 Σ 1151 341 -811 3.379
FO Oxygen monofluoride 1 Σ 1053 24 -1029 44.033
PO2 Phosphorus dioxide 1 A1 1076 812 -264 1.325
PO2 Phosphorus dioxide 2 A1 397 302 -95 1.316
PO2 Phosphorus dioxide 3 B2 1328 915 -413 1.451
CaOH Calcium monohydroxide 2 Σ 353 569 216 0.620
P4 Phosphorus tetramer 1 A1 601 492 -109 1.221
P4 Phosphorus tetramer 2 E 361 282 -79 1.280
ND3 Ammonia-d3 2 A1 748 414 -334 1.807
P4 Phosphorus tetramer 3 T2 467 372 -94 1.254
NCl nitrogen monochloride 1 Σ 828 26 -802 32.360
AlCl Aluminum monochloride 1 Σ 482 366 -116 1.317
S3 Sulfur trimer 2 A1 281 205 -76 1.373
S3 Sulfur trimer 3 B2 680 499 -181 1.362
BF Boron monofluoride 1 Σ 1402 1158 -244 1.211
SiH3Cl chlorosilane 3 A1 551 441 -110 1.249
F3PO Phosphoryl fluoride 1 A1 1417 1056 -361 1.341
F3PO Phosphoryl fluoride 2 A1 873 710 -163 1.229
SiH- silicon monohydride anion 1 Σ 2175 1593 -582 1.365
SiH- silicon monohydride anion 1 Σ 2175 1593 -582 1.366
SiH- silicon monohydride anion 1 Σ 2175 1593 -582 1.365
SiH- silicon monohydride anion 1 Σ 2175 1593 -582 1.366
F3PO Phosphoryl fluoride 3 A1 472 371 -101 1.273
F3PO Phosphoryl fluoride 5 E 482 348 -134 1.384
F3PO Phosphoryl fluoride 6 E 336 247 -89 1.358
SiCl2 Dichlorosilylene 1 A1 522 418 -104 1.248
SiCl2 Dichlorosilylene 2 A1 201 161 -40 1.246
SiCl2 Dichlorosilylene 3 B2 509 413 -96 1.233
NBr nitrogen monobromide 1 Σ 692 96 -596 7.217
AlFCl2 Aluminum dichloride fluoride 2 A1 450 364 -86 1.236
CuH Copper monohydride 1 Σ 1941 1612 -329 1.204
CuH Copper monohydride 1 Σ 1941 1612 -329 1.204
CuH Copper monohydride 1 Σ 1941 1612 -329 1.204
CuH Copper monohydride 1 Σ 1941 1612 -329 1.204
SF5Cl sulfur chloropentafluoride 11 E 397 190 -207 2.088
SF2 sulfur difluoride 2 A1 355 285 -70 1.244
CaCl calcium monochloride 1 Σ 368 280 -87 1.312
AlF2Cl Aluminum chloride difluoride 6 B2 200 167 -33 1.201
GaCl Gallium monochloride 1 Σ 365 297 -69 1.232
HOClO Chlorous acid 3 A 978 698 -280 1.402
HOClO Chlorous acid 4 A 592 273 -319 2.168
SiCl Clorosilylidyne 1 Σ 536 401 -134 1.335
NF nitrogen fluoride 1 Σ 1141 933 -208 1.223
H3O+ hydronium 2 A1 954 629 -325 1.516
ZnH2 Zinc hydride 3 Πu 633 489 -144 1.294
PO Phosphorus monoxide 1 Σ 1233 643 -590 1.917
PO Phosphorus monoxide 1 Σ 1233 643 -590 1.917
PO Phosphorus monoxide 1 Σ 1233 643 -590 1.917
PO Phosphorus monoxide 1 Σ 1233 643 -590 1.917
AlO Aluminum monoxide 1 Σ 979 665 -314 1.472
HS2 Thiosulfeno radical 3 A' 596 389 -207 1.532
SF5Cl sulfur chloropentafluoride 3 A1 602 471 -131 1.277
SF5Cl sulfur chloropentafluoride 4 A1 402 318 -84 1.265
SF5Cl sulfur chloropentafluoride 5 B1 625 348 -277 1.795
SF5Cl sulfur chloropentafluoride 7 B2 505 249 -256 2.025
SF5Cl sulfur chloropentafluoride 9 E 579 410 -169 1.411
SF5Cl sulfur chloropentafluoride 10 E 441 305 -136 1.444
MgCl magnesium monochloride 1 Σ 462 381 -82 1.214
SCl sulfur monochloride 1 Σ 575 209 -365 2.746
SCl sulfur monochloride 1 Σ 575 209 -365 2.746
SCl sulfur monochloride 1 Σ 575 209 -365 2.746
SCl sulfur monochloride 1 Σ 575 209 -365 2.746
NCO isocyanato radical 3 Π 535 441 -95 1.215
BrO Bromine monoxide 1 Σ 726 73 -653 9.888
SCN thiocyanato radical 2 Σ 762 617 -145 1.235
PF+ phosphorus monofluoride cation 1 Σ 1053 863 -191 1.221
CHBr bromomethylene 3 A' 676 510 -166 1.325
CHBr bromomethylene 3 A' 733 608 -125 1.206
PCl phosphorus chloride 1 Σ 577 392 -185 1.473
Cl3- trichloride anion 2 Σu 327 252 -75 1.297
SiCl3 trichlorosilyl radical 1 A1 470 385 -85 1.222
ClONO2 Chlorine nitrate 9 A" 124 91 -33 1.360
OBrO OBrO 1 A1 799 573 -227 1.396
OBrO OBrO 2 A1 312 231 -81 1.350
OBrO OBrO 3 B2 849 701 -147 1.210
AlN Aluminum nitride 1 Σ 747 548 -199 1.362
GeH2 germylene 1 A1 1856 936 -920 1.983
F3- trifluoride anion 2 Σu 550 390 -160 1.409
H2POH Phosphinous acid 9 A" 375 252 -123 1.489
BBr Boron monobromide 1 Σ 684 520 -164 1.316
BCl boron monochloride 1 Σ 840 633 -207 1.327
SSO Disulfur monoxide 1 A' 1166 905 -261 1.288
SSO Disulfur monoxide 2 A' 679 531 -148 1.279
SSO Disulfur monoxide 3 A' 380 295 -85 1.287
ClS2 Sulfur chloride 1 A' 662 394 -268 1.679
ClS2 Sulfur chloride 2 A' 450 368 -82 1.223
H2OH2O water dimer 8 A' 103 161 58 0.641
NNS Nitrogen sulfide 2 Σ 752 305 -447 2.466
Mg2 Magnesium diatomic 1 Σg 51 335 284 0.153
Mg2 Magnesium diatomic 1 Σg 51 335 284 0.153
Mg2 Magnesium diatomic 1 Σg 51 335 284 0.153
Mg2 Magnesium diatomic 1 Σg 51 335 284 0.153
SF3 Sulfur trifluoride 5 A" 682 309 -372 2.204
ZnCH3 Zinc monomethyl 6 E 315 610 295 0.516
ONONO Nitrosyl nitrite 9 B2 380 592 212 0.642