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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 B3PW91/3-21G
Calculated values were scaled by 0.9612.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 162 49 0.699
CH3OH Methyl alcohol 12 A" 200 370 170 0.540
CH3OH Methyl alcohol 12 A" 200 372 172 0.537
CH3OH Methyl alcohol 12 A" 200 370 170 0.540
CH3OH Methyl alcohol 12 A" 200 372 172 0.537
CH3CONH2 Acetamide 20 A 259 400 141 0.647
CH3COCH3 Acetone 12 A2 77 61 -16 1.258
CH3COOH Acetic acid 11 A' 657 545 -112 1.206
C2H6O2S Dimethyl sulfone 7 A1 703 549 -154 1.281
C2H6O2S Dimethyl sulfone 8 A1 496 386 -110 1.284
C2H6O2S Dimethyl sulfone 9 A1 294 232 -62 1.270
C2H6O2S Dimethyl sulfone 13 A2 326 193 -133 1.687
C2H6O2S Dimethyl sulfone 19 B1 396 270 -126 1.468
C2H6O2S Dimethyl sulfone 20 B1 262 164 -98 1.598
C2H6O2S Dimethyl sulfone 26 B2 771 614 -157 1.256
C2H6O2S Dimethyl sulfone 27 B2 465 307 -158 1.513
CHONH2 formamide 12 A" 289 497 208 0.581
HNCO Isocyanic acid 4 A' 777 576 -200 1.348
HNCO Isocyanic acid 5 A' 577 446 -132 1.295
CH3SCH3 Dimethyl sulfide 7 A1 282 232 -50 1.217
CH3COCl Acetyl Chloride 9 A' 445 371 -74 1.200
CCl2O Phosgene 2 A1 567 466 -101 1.218
CCl2O Phosgene 5 B2 849 682 -167 1.245
CHF2Cl difluorochloromethane 4 A' 812 670 -142 1.212
CHF2Cl difluorochloromethane 6 A' 413 333 -80 1.239
CHF2Cl difluorochloromethane 9 A" 366 304 -62 1.202
CF2Cl2 difluorodichloromethane 9 B2 446 364 -82 1.225
CBr2F2 Methane, dibromodifluoro- 3 A1 140 298 158 0.470
CF3Cl Methane, chlorotrifluoro- 3 A1 476 380 -96 1.251
CFCl3 Trichloromonofluoromethane 2 A1 535 443 -92 1.208
CF2Cl2 difluorodichloromethane 3 A1 458 378 -80 1.212
CF2Cl2 difluorodichloromethane 6 B1 902 748 -154 1.206
CF2Cl2 difluorodichloromethane 7 B1 437 364 -73 1.201
C3F8 perfluoropropane 13 A2 276 203 -73 1.362
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 520 -112 1.214
CH3COOCH3 methyl acetate 26 A" 136 73 -63 1.865
CH3COOCH3 methyl acetate 27 A" 110 62 -48 1.785
C2H2O2 Ethanedial 7 Au 127 195 68 0.650
C3H6O 2-Propen-1-ol 24 A 188 100 -88 1.880
C3H6O 2-Propen-1-ol 22 A 377 299 -78 1.262
CH3OCHO methyl formate 18 A" 130 73 -57 1.774
C4H9N Pyrrolidine 36 A" 65 29 -36 2.237
C4H8O2 1,4-Dioxane 19 Au 288 221 -67 1.304
C5H8 Cyclopentene 18 A' 254 125 -129 2.026
CH2N4 1H-Tetrazole 11 A' 925 764 -161 1.210
C2H2N4 sym-tetrazine 13 B2u 883 730 -153 1.210
N2H4 Hydrazine 6 A 780 602 -178 1.296
N2H4 Hydrazine 12 B 966 801 -165 1.206
C2H4O3 trioxolane124 21 B 193 159 -34 1.212
COFCl Carbonic chloride fluoride 4 A' 501 417 -84 1.202
C4H6O2 2,3-Butanedione 16 Au 48 35 -13 1.389
C4H6O2 2,3-Butanedione 21 Bg 240 59 -181 4.057
Cl2CS Thiophosgene 5 B2 816 677 -139 1.206
C2N2 Cyanogen 4 Πg 503 761 258 0.661
C3O2 Carbon suboxide 7 Πu 61 147 86 0.416
C5H12 Propane, 2,2-dimethyl- 12 T1 203 320 117 0.634
C2H3NO3 Oxamic acid 3 A' 2600 3387 787 0.768
C2H3NO3 Oxamic acid 15 A' 328 254 -74 1.293
C2H3NO3 Oxamic acid 17 A" 815 668 -147 1.221
C2H3NO3 Oxamic acid 21 A" 162 114 -48 1.421
C3H6O Oxetane 7 A1 1018 840 -178 1.211
HCNO fulminic acid 5 Π 224 530 306 0.423
C3H6O Oxetane 23 B2 1228 951 -277 1.291
C6H10 1,5-Hexadiene 14 Ag 351 264 -87 1.331
Zn(CH3)2 dimethyl zinc 11 E' 134 -104 -238 -1.283
C5H8 1,4-Pentadiene 16 A 137 300 163 0.456
C5H8 1,4-Pentadiene 17 A 102 79 -23 1.286
C6H10 1,5-Hexadiene 29 Bg 264 176 -88 1.500
CH2FCl fluorochloromethane 5 A' 760 616 -144 1.234
CH2FCl fluorochloromethane 6 A' 385 315 -70 1.222
COBr2 Carbonic dibromide 4 B1 757 503 -254 1.505
COBr2 Carbonic dibromide 6 B2 512 325 -187 1.573
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 175 -52 1.296
CH3ONO Methyl nitrite 15 A" 186 136 -50 1.371
CH2D2 methane-d2 8 B2 2234 3041 807 0.735
CH2D2 methane-d2 6 B1 3013 2249 -764 1.339
CH3SSCH3 Disulfide, dimethyl 23 B 274 216 -58 1.268
CH3SSCH3 Disulfide, dimethyl 13 A 117 72 -45 1.616
CH3SSCH3 Disulfide, dimethyl 12 A 134 111 -23 1.210
CH3SSCH3 Disulfide, dimethyl 11 A 240 188 -52 1.279
CH3SSCH3 Disulfide, dimethyl 10 A 509 416 -93 1.224
C4N2 2-Butynedinitrile 6 Πg 504 911 407 0.553
C4N2 2-Butynedinitrile 8 Πu 472 688 216 0.686
CaO Calcium monoxide 1 Σ 732 544 -188 1.347
GeO2 Germanium dioxide 3 Πu 196 -71 -267 -2.751
LiOH lithium hydroxide 3 Π 257 400 143 0.642
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 219 75 0.659
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 219 75 0.658
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 219 75 0.659
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 219 75 0.658
CuO Copper Monoxide 1 Σ 640 918 278 0.697
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.327
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.328
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.327
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.328
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 139 -32 1.230
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 139 -32 1.229
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 139 -32 1.230
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 139 -32 1.229
CCl2 dichloromethylene 2 A1 335 273 -63 1.230
CCl2 dichloromethylene 3 B2 758 578 -180 1.311
C2H Ethynyl radical 3 Π 372 539 168 0.689
CH3OO methylperoxy radical 12 A" 170 136 -34 1.250
CH3 Methyl radical 2 A2" 606 473 -133 1.281
CH3 Methyl radical 2 A2" 606 473 -133 1.281
CH3 Methyl radical 2 A2" 606 473 -133 1.281
CH3 Methyl radical 2 A2" 606 473 -133 1.281
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 868 -268 1.309
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 144 -120 1.836
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 97 -261 3.683
COHCl Formyl chloride 5 A' 457 374 -83 1.222
COHCl Formyl chloride 4 A' 739 613 -126 1.205
SF6 Sulfur Hexafluoride 6 T2u 347 230 -117 1.511
SF6 Sulfur Hexafluoride 5 T2g 525 357 -168 1.469
SF6 Sulfur Hexafluoride 4 T1u 616 426 -190 1.447
SF6 Sulfur Hexafluoride 1 A1g 774 642 -132 1.205
CH2OH Hydroxymethyl radical 9 A 234 407 173 0.574
C6H8 1,3,5-Hexatriene, (Z)- 36 B2 243 348 105 0.699
SO2F2 Sulfuryl fluoride 1 A1 1269 1018 -251 1.247
SO2F2 Sulfuryl fluoride 3 A1 544 391 -153 1.392
SO2F2 Sulfuryl fluoride 4 A1 385 256 -129 1.505
SO2F2 Sulfuryl fluoride 5 A2 388 265 -123 1.465
SO2F2 Sulfuryl fluoride 7 B1 539 356 -183 1.515
SO2F2 Sulfuryl fluoride 8 B2 1502 1175 -327 1.278
SO2F2 Sulfuryl fluoride 9 B2 553 381 -172 1.453
CCl3 Trichloromethyl radical 3 E 898 746 -152 1.204
OH- hydroxide anion 1 Σ 3738 2662 -1077 1.404
OH Hydroxyl radical 1 Σ 3738 3181 -557 1.175
OH+ hydoxyl cation 1 Σ 3113 2606 -508 1.195
SiH2Cl2 dichlorosilane 3 A1 527 438 -89 1.204
CCl+ carbon monochloride cation 1 Σ 1175 913 -262 1.287
CCl carbon monochloride 1 Σ 877 650 -227 1.349
NF2 Difluoroamino radical 2 A1 573 458 -115 1.251
HF Hydrogen fluoride 1 Σ 4138 3551 -588 1.166
PF5 Phosphorus pentafluoride 8 E" 520 391 -129 1.330
PF5 Phosphorus pentafluoride 6 E' 533 422 -111 1.263
PF5 Phosphorus pentafluoride 4 A2" 575 454 -121 1.266
HCl+ hydrogen chloride cation 1 Σ 2674 2261 -412 1.182
BF3+ boron trifluoride cation 4 E' 411 76 -335 5.416
SOCl2 thionyl chloride 2 A' 492 372 -120 1.323
SOCl2 thionyl chloride 3 A' 344 239 -105 1.438
SOCl2 thionyl chloride 4 A' 194 111 -83 1.748
SOCl2 thionyl chloride 5 A" 455 365 -90 1.245
SOCl2 thionyl chloride 6 A" 284 204 -80 1.393
BF3+ boron trifluoride cation 3 E' 1662 927 -735 1.793
SiO2 silicon dioxide 3 Πu 273 121 -151 2.246
ClFO3 Perchloryl fluoride 6 E 405 225 -180 1.798
ClFO3 Perchloryl fluoride 5 E 589 346 -243 1.701
ClFO3 Perchloryl fluoride 4 E 1315 875 -440 1.503
ClFO3 Perchloryl fluoride 3 A1 549 323 -226 1.699
ClFO3 Perchloryl fluoride 2 A1 715 541 -174 1.323
ClFO3 Perchloryl fluoride 1 A1 1061 723 -338 1.467
HClO4 perchloric acid 12 A" 191 -199 -390 -0.961
HClO4 perchloric acid 11 A" 408 239 -169 1.706
HClO4 perchloric acid 10 A" 576 346 -230 1.664
HClO4 perchloric acid 9 A" 1242 852 -390 1.457
HClO4 perchloric acid 8 A' 405 214 -191 1.892
HClO4 perchloric acid 7 A' 548 318 -230 1.722
HClO4 perchloric acid 6 A' 569 340 -229 1.675
HClO4 perchloric acid 5 A' 711 514 -197 1.382
HClO4 perchloric acid 4 A' 1038 702 -336 1.479
HClO4 perchloric acid 3 A' 1180 849 -331 1.390
HClO4 perchloric acid 2 A' 1307 1070 -237 1.222
C2Cl2+ dichloroacetylene cation 4 Πg 318 614 296 0.518
C2Cl2 dichloroacetylene 4 Πg 333 595 262 0.559
SeS Selenium monosulfide 1 Σ 556 447 -108 1.243
SeS- selenium monosulfide anion 1 Σ 469 385 -84 1.217
SO3 Sulfur trioxide 4 E' 530 391 -139 1.357
SO3 Sulfur trioxide 3 E' 1391 1091 -300 1.275
SO3 Sulfur trioxide 2 A2" 498 306 -192 1.625
SO3 Sulfur trioxide 1 A1' 1065 825 -240 1.291
SO2 Sulfur dioxide 3 B2 1362 1081 -281 1.260
SO2 Sulfur dioxide 2 A1 518 415 -103 1.247
SO2 Sulfur dioxide 1 A1 1151 933 -219 1.234
NH3 Ammonia 2 A1 950 691 -259 1.375
NF3 Nitrogen trifluoride 2 A1 647 527 -120 1.229
NF3 Nitrogen trifluoride 4 E 492 388 -104 1.267
HNO3 Nitric acid 7 A' 579 480 -99 1.206
SOCl2 thionyl chloride 1 A' 1251 1038 -213 1.205
PCl3 Phosphorus trichloride 1 A1 504 412 -92 1.223
PCl3 Phosphorus trichloride 2 A1 252 184 -68 1.369
PCl3 Phosphorus trichloride 4 E 198 139 -59 1.429
O2+ diatomic oxygen cation 1 Σg 1906 1425 -481 1.337
O2+ diatomic oxygen cation 1 Σg 1906 1425 -481 1.337
O2+ diatomic oxygen cation 1 Σg 1906 1425 -481 1.337
O2+ diatomic oxygen cation 1 Σg 1906 1425 -481 1.337
Cl2 Chlorine diatomic 1 Σg 560 460 -100 1.218
Cl2 Chlorine diatomic 1 Σg 560 460 -100 1.218
Cl2 Chlorine diatomic 1 Σg 560 460 -100 1.218
Cl2 Chlorine diatomic 1 Σg 560 460 -100 1.218
KF Potassium Fluoride 1 Σ 428 339 -89 1.263
F2SO Thionyl Fluoride 1 A' 1335 1087 -248 1.228
F2SO Thionyl Fluoride 3 A' 530 393 -137 1.348
F2SO Thionyl Fluoride 4 A' 378 250 -128 1.514
F2SO Thionyl Fluoride 6 A" 393 298 -94 1.316
FOOF Perfluoroperoxide 1 A 1210 945 -265 1.280
FNO3 Fluorine nitrate 7 A' 303 249 -54 1.216
FOOF Perfluoroperoxide 5 B 614 914 300 0.672
PF3 Phosphorus trifluoride 2 A1 487 395 -92 1.233
PF3 Phosphorus trifluoride 4 E 344 283 -61 1.216
SF4 Sulfur tetrafluoride 3 A1 532 403 -129 1.322
SF4 Sulfur tetrafluoride 4 A1 228 124 -104 1.842
SF4 Sulfur tetrafluoride 7 B1 353 278 -75 1.270
BeF2 Beryllium fluoride 3 Πu 343 257 -85 1.331
BrF3 Bromine trifluoride 3 A1 242 174 -68 1.391
BrF3 Bromine trifluoride 6 B2 350 272 -78 1.286
MgF2 Magnesium fluoride 3 Πu 165 117 -48 1.406
BrF5 bromine pentafluoride 3 A1 369 285 -84 1.295
BrF5 bromine pentafluoride 4 B1 312 238 -74 1.312
BrF5 bromine pentafluoride 6 B2 281 158 -123 1.782
BrF5 bromine pentafluoride 8 E 415 303 -112 1.368
BrF5 bromine pentafluoride 9 E 237 172 -65 1.379
ClF3 Chlorine trifluoride 1 A1 752 608 -144 1.237
Cl3PO Phosphoryl chloride 5 E 333 247 -86 1.346
Cl3PO Phosphoryl chloride 6 E 187 134 -53 1.395
ClF3 Chlorine trifluoride 3 A1 328 207 -121 1.585
ClF3 Chlorine trifluoride 4 B1 328 242 -86 1.354
ClF3 Chlorine trifluoride 6 B2 442 284 -158 1.554
O3 Ozone 2 A1 705 558 -147 1.262
AlF3 Aluminum trifluoride 2 A2" 297 246 -51 1.205
AlF3 Aluminum trifluoride 2 A2" 297 246 -51 1.205
AlF3 Aluminum trifluoride 2 A2" 297 246 -51 1.205
AlF3 Aluminum trifluoride 2 A2" 297 246 -51 1.205
SO2Cl2 Sulfuryl chloride 1 A1 1205 927 -278 1.300
SO2Cl2 Sulfuryl chloride 2 A1 577 425 -152 1.358
SO2Cl2 Sulfuryl chloride 3 A1 408 264 -144 1.546
SO2Cl2 Sulfuryl chloride 4 A1 218 116 -102 1.875
SO2Cl2 Sulfuryl chloride 5 A2 282 157 -125 1.797
SO2Cl2 Sulfuryl chloride 6 B1 586 403 -183 1.454
SO2Cl2 Sulfuryl chloride 7 B1 388 234 -154 1.658
SO2Cl2 Sulfuryl chloride 8 B2 1434 1105 -329 1.298
SO2Cl2 Sulfuryl chloride 9 B2 362 214 -148 1.693
NO2 Nitrogen dioxide 3 B2 1618 1314 -304 1.231
S8 Octasulfur 6 E1 191 142 -49 1.340
S8 Octasulfur 7 E2 475 392 -83 1.212
S8 Octasulfur 8 E2 152 111 -41 1.372
S8 Octasulfur 10 E3 437 351 -86 1.246
S8 Octasulfur 11 E3 248 181 -67 1.373
HSO3F Fluorosulfonic acid 2 A 1486 1205 -281 1.233
HSO3F Fluorosulfonic acid 6 A 823 682 -141 1.208
HSO3F Fluorosulfonic acid 7 A 562 395 -167 1.424
HSO3F Fluorosulfonic acid 8 A 551 368 -183 1.498
HSO3F Fluorosulfonic acid 9 A 518 357 -161 1.450
HSO3F Fluorosulfonic acid 10 A 409 293 -116 1.396
HSO3F Fluorosulfonic acid 11 A 390 254 -136 1.536
HSO3F Fluorosulfonic acid 12 A 266 187 -79 1.421
FNO Nitrosyl fluoride 1 A' 1844 1501 -343 1.228
S2Cl2 Disulfur dichloride 1 A 546 411 -135 1.329
S2Cl2 Disulfur dichloride 2 A 466 383 -83 1.217
S2Cl2 Disulfur dichloride 3 A 202 145 -57 1.388
S2Cl2 Disulfur dichloride 4 A 95 68 -27 1.388
S2Cl2 Disulfur dichloride 6 B 244 173 -71 1.414
SiHCl3 Trichlorosilane 2 A1 499 412 -87 1.212
SiHCl3 Trichlorosilane 3 A1 254 204 -50 1.248
NCl3 nitrogen trichloride 4 E 257 213 -44 1.204
Cl3PO Phosphoryl chloride 2 A1 481 352 -129 1.367
Cl3PO Phosphoryl chloride 3 A1 266 186 -80 1.430
Cl3PO Phosphoryl chloride 4 E 590 435 -155 1.355
SiCl4 Silane, tetrachloro- 1 A1 424 347 -77 1.221
SiCl4 Silane, tetrachloro- 4 T2 221 182 -39 1.215
PCl5 Phosphorus pentachloride 1 A1' 395 294 -101 1.343
PCl5 Phosphorus pentachloride 2 A1' 370 244 -126 1.515
PCl5 Phosphorus pentachloride 4 A2" 299 217 -82 1.375
PCl5 Phosphorus pentachloride 5 E' 592 449 -143 1.320
PCl5 Phosphorus pentachloride 6 E' 273 193 -80 1.417
PCl5 Phosphorus pentachloride 7 E' 100 57 -43 1.768
PCl5 Phosphorus pentachloride 8 E" 261 187 -74 1.396
HBr hydrogen bromide 1 Σ 2649 2198 -451 1.205
HBr+ hydrogen bromide cation 1 Σ 2442 2015 -426 1.211
C3 carbon trimer 3 Πu 63 151 87 0.420
C3 carbon trimer 3 Πu 63 151 87 0.420
C3 carbon trimer 3 Πu 63 151 87 0.420
C3 carbon trimer 3 Πu 63 151 87 0.420
OClO Chlorine dioxide 1 A1 946 680 -266 1.391
OClO Chlorine dioxide 2 A1 448 308 -140 1.453
OClO Chlorine dioxide 3 B2 1110 733 -377 1.515
GeCl2 Germanium dichloride 2 A1 160 128 -32 1.253
S8 Octasulfur 1 A1 475 389 -86 1.220
S8 Octasulfur 2 A1 218 159 -59 1.374
S8 Octasulfur 3 B1 411 312 -99 1.316
S8 Octasulfur 4 B2 243 175 -68 1.390
S8 Octasulfur 5 E1 471 387 -84 1.218
N2O3 Dinitrogen trioxide 9 A" 63 151 88 0.417
SCl2 Sulfur dichloride 1 A1 525 425 -100 1.235
SCl2 Sulfur dichloride 1 A1 525 425 -100 1.235
SCl2 Sulfur dichloride 1 A1 525 425 -100 1.235
SCl2 Sulfur dichloride 1 A1 525 425 -100 1.235
SCl2 Sulfur dichloride 2 A1 208 143 -65 1.450
SCl2 Sulfur dichloride 2 A1 208 143 -65 1.450
SCl2 Sulfur dichloride 2 A1 208 143 -65 1.450
SCl2 Sulfur dichloride 2 A1 208 143 -65 1.450
SCl2 Sulfur dichloride 3 B2 535 419 -116 1.278
SCl2 Sulfur dichloride 3 B2 535 419 -116 1.278
SCl2 Sulfur dichloride 3 B2 535 419 -116 1.278
SCl2 Sulfur dichloride 3 B2 535 419 -116 1.278
Li2O dilithium oxide 3 Πu 112 67 -44 1.655
SiH3Cl chlorosilane 3 A1 551 453 -98 1.217
PO2 Phosphorus dioxide 3 B2 1328 969 -359 1.371
CaOH Calcium monohydroxide 2 Σ 353 577 224 0.612
CaOH Calcium monohydroxide 3 Π 609 385 -224 1.583
C4 Carbon tetramer 5 Πu 160 133 -27 1.200
N2O4 Dinitrogen tetroxide 9 B2u 265 188 -77 1.413
S3- Sulfur trimer anion 3 B2 594 444 -150 1.339
S3 Sulfur trimer 1 A1 581 449 -132 1.294
S3 Sulfur trimer 2 A1 281 193 -88 1.456
S3 Sulfur trimer 3 B2 680 490 -190 1.387
ClNO2 Nitryl chloride 6 B2 408 339 -69 1.204
P2H4 H2PPH2 7 A 169 120 -49 1.404
H2S2 HSSH 3 A 515 418 -96 1.230
H2S2 HSSH 4 A 417 325 -93 1.285
F3PO Phosphoryl fluoride 3 A1 472 389 -83 1.214
F3PO Phosphoryl fluoride 5 E 482 366 -116 1.318
F3PO Phosphoryl fluoride 6 E 336 266 -70 1.265
KrF2 Krypton difluoride 3 Πu 235 194 -41 1.209
P4 Phosphorus tetramer 1 A1 601 499 -101 1.203
P4 Phosphorus tetramer 2 E 361 295 -66 1.223
P4 Phosphorus tetramer 3 T2 467 374 -93 1.248
Cu2 Copper dimer 1 Σg 265 219 -45 1.206
NCl nitrogen monochloride 1 Σ 828 666 -162 1.243
SF5Cl sulfur chloropentafluoride 3 A1 602 441 -161 1.365
SF5Cl sulfur chloropentafluoride 4 A1 402 278 -124 1.448
SF5Cl sulfur chloropentafluoride 5 B1 625 334 -291 1.872
SF5Cl sulfur chloropentafluoride 7 B2 505 212 -293 2.387
SF5Cl sulfur chloropentafluoride 9 E 579 393 -186 1.475
SF5Cl sulfur chloropentafluoride 10 E 441 282 -159 1.562
SF5Cl sulfur chloropentafluoride 11 E 397 156 -241 2.540
PS phosphorus sulfide 1 Σ 739 590 -149 1.253
PS+ phosphorus monosulfide cation 1 Σ 845 692 -152 1.220
ND3 Ammonia-d3 2 A1 748 528 -220 1.417
SiCl2 Dichlorosilylene 1 A1 522 425 -97 1.229
SiCl2 Dichlorosilylene 2 A1 201 151 -49 1.325
SiCl2 Dichlorosilylene 3 B2 509 424 -86 1.203
DO Hydroxyl-d 1 Σ 2720 2316 -405 1.175
SO+ sulfur monoxide cation 1 Σ 1360 1133 -227 1.200
NH2- amino anion 1 A1 3122 2578 -544 1.211
NH2- amino anion 3 B2 3190 2617 -573 1.219
NH Imidogen 1 Σ 3283 2835 -448 1.158
SiH- silicon monohydride anion 1 Σ 2175 1652 -523 1.316
SiH- silicon monohydride anion 1 Σ 2175 1652 -523 1.317
SiH- silicon monohydride anion 1 Σ 2175 1652 -523 1.316
SiH- silicon monohydride anion 1 Σ 2175 1652 -523 1.317
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1242 -281 1.226
CaF Calcuium monofluoride 1 Σ 581 470 -112 1.238
SCl sulfur monochloride 1 Σ 575 451 -124 1.274
SCl sulfur monochloride 1 Σ 575 451 -124 1.274
SCl sulfur monochloride 1 Σ 575 451 -124 1.274
SCl sulfur monochloride 1 Σ 575 451 -124 1.274
HOClO Chlorous acid 3 A 978 749 -229 1.306
CaCl calcium monochloride 1 Σ 368 295 -73 1.248
SiCl Clorosilylidyne 1 Σ 536 429 -107 1.249
ClOO chloroperoxy radical 3 A' 201 116 -85 1.735
H3O+ hydronium 2 A1 954 481 -474 1.986
DF Hydrofluoric acid-d 1 Σ 2998 2574 -424 1.165
BBr Boron monobromide 1 Σ 684 546 -138 1.252
SF2 sulfur difluoride 2 A1 355 281 -74 1.264
ClONO2 Chlorine nitrate 7 A' 273 216 -58 1.267
H2OH2O water dimer 7 A' 143 288 145 0.496
H2OH2O water dimer 8 A' 103 208 105 0.496
H2OH2O water dimer 10 A" 523 876 353 0.597
H2OH2O water dimer 11 A" 108 228 120 0.474
FO2 Dioxygen monofluoride 1 A' 1487 1102 -385 1.350
H2POH Phosphinous acid 9 A" 375 218 -158 1.724
PCl phosphorus chloride 1 Σ 577 425 -152 1.358
SiCl3 trichlorosilyl radical 1 A1 470 378 -92 1.243
SiCl3 trichlorosilyl radical 3 E 582 483 -99 1.206
BCl boron monochloride 1 Σ 840 665 -175 1.264
SSO Disulfur monoxide 1 A' 1166 953 -213 1.224
SSO Disulfur monoxide 2 A' 679 471 -208 1.441
SSO Disulfur monoxide 3 A' 380 273 -107 1.393
HS2 Thiosulfeno radical 3 A' 596 448 -148 1.331
S2 Sulfur diatomic 1 Σg 726 548 -177 1.323
GeH2 germylene 1 A1 1856 868 -988 2.138
GeH2 germylene 2 A1 916 1710 794 0.536
H2OH2O water dimer 3 A' 3601 3154 -447 1.142
H2OH2O water dimer 6 A' 311 547 236 0.568
ZnCH3 Zinc monomethyl 6 E 315 637 322 0.495
ONONO Nitrosyl nitrite 6 B1 140 113 -27 1.243
ONONO Nitrosyl nitrite 9 B2 380 595 215 0.639