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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/3-21G
Calculated values were scaled by 0.9056.

Species Name mode Symmetry Experiment Theory difference ratio
CH3CONH2 Acetamide 20 A 259 405 146 0.639
CH3OH Methyl alcohol 12 A" 200 326 126 0.613
CH3OH Methyl alcohol 12 A" 200 327 127 0.613
CH3OH Methyl alcohol 12 A" 200 326 126 0.613
CH3OH Methyl alcohol 12 A" 200 327 127 0.613
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 634 -372 1.587
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 275 -107 1.391
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 215 -93 1.433
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 199 -134 1.677
C2H6O2S Dimethyl sulfone 6 A1 1013 769 -244 1.317
C2H6O2S Dimethyl sulfone 7 A1 703 582 -121 1.208
C2H6O2S Dimethyl sulfone 8 A1 496 371 -125 1.338
C2H6O2S Dimethyl sulfone 9 A1 294 242 -52 1.212
C2H6O2S Dimethyl sulfone 13 A2 326 210 -116 1.556
C2H6O2S Dimethyl sulfone 19 B1 396 271 -125 1.463
C2H6O2S Dimethyl sulfone 20 B1 262 161 -101 1.625
C2H6O2S Dimethyl sulfone 27 B2 465 308 -157 1.511
CH3Cl Methyl chloride 3 A1 732 600 -132 1.221
CHONH2 formamide 12 A" 289 496 208 0.582
CH3SCH3 Dimethyl sulfide 7 A1 282 234 -48 1.204
CCl2O Phosgene 2 A1 567 458 -109 1.239
CBr2F2 Methane, dibromodifluoro- 3 A1 140 302 162 0.464
CFCl3 Trichloromonofluoromethane 2 A1 535 441 -94 1.214
CF2Cl2 difluorodichloromethane 9 B2 446 369 -77 1.207
C3F8 perfluoropropane 13 A2 276 206 -70 1.342
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 519 -113 1.218
CH3COCH2CH3 2-Butanone 33 A" 87 51 -36 1.704
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 97 -21 1.214
C3H6O 2-Propen-1-ol 22 A 377 309 -69 1.222
C3H6O 2-Propen-1-ol 24 A 188 94 -94 2.010
C2H2O2 Ethanedial 7 Au 127 190 63 0.669
C5H12 Pentane 23 A2 131 106 -25 1.238
C4H8O Furan, tetrahydro- 17 A 286 238 -48 1.201
C3H6O3 1,3,5-Trioxane 7 A1 476 379 -97 1.255
C3H6O3 1,3,5-Trioxane 20 E 307 244 -63 1.261
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 160 -33 1.208
C4H8O2 1,4-Dioxane 19 Au 288 220 -68 1.310
C5H8 Cyclopentene 18 A' 254 115 -139 2.213
C4H8 cyclobutane 6 A1 199 154 -45 1.295
C2H2N4 sym-tetrazine 13 B2u 883 632 -251 1.397
C2H2N4 sym-tetrazine 18 B3u 254 390 136 0.651
CH2NN diazomethane 6 B1 406 582 176 0.697
C2H4S Thiirane 5 A1 627 487 -140 1.288
C4H6O2 2,3-Butanedione 16 Au 48 71 23 0.679
C4H6O2 2,3-Butanedione 21 Bg 240 100 -140 2.406
C2N2 Cyanogen 4 Πg 503 731 228 0.689
OCS Carbonyl sulfide 2 Σ 859 696 -163 1.235
C2H3NO3 Oxamic acid 3 A' 2600 3425 825 0.759
C2H3NO3 Oxamic acid 15 A' 328 267 -61 1.229
C2H3NO3 Oxamic acid 18 A" 745 607 -138 1.226
C2H3NO3 Oxamic acid 21 A" 162 102 -60 1.582
C3H6O Oxetane 7 A1 1018 847 -171 1.202
C3H6O Oxetane 23 B2 1228 977 -251 1.257
C3O2 Carbon suboxide 7 Πu 61 139 78 0.438
HCNO fulminic acid 3 Σ 1254 728 -526 1.722
HCNO fulminic acid 4 Π 537 798 261 0.673
HCNO fulminic acid 5 Π 224 482 258 0.465
C5H8 1,4-Pentadiene 16 A 137 304 167 0.451
C5H8 1,4-Pentadiene 17 A 102 82 -20 1.244
C6H10 1,5-Hexadiene 14 Ag 351 265 -86 1.324
C6H10 1,5-Hexadiene 29 Bg 264 154 -110 1.719
CH2FCl fluorochloromethane 5 A' 760 622 -138 1.222
COBr2 Carbonic dibromide 4 B1 757 499 -258 1.517
COBr2 Carbonic dibromide 6 B2 512 337 -175 1.521
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 179 -48 1.270
CH3SSCH3 Disulfide, dimethyl 10 A 509 418 -91 1.217
CH3SSCH3 Disulfide, dimethyl 11 A 240 194 -46 1.238
CH3SSCH3 Disulfide, dimethyl 13 A 117 69 -48 1.691
CH3SSCH3 Disulfide, dimethyl 23 B 274 222 -52 1.235
CH2D2 methane-d2 6 B1 3013 2198 -815 1.371
CH2D2 methane-d2 8 B2 2234 2970 736 0.752
C2F2 difluoroacetylene 4 Πg 270 462 192 0.585
C4N2 2-Butynedinitrile 6 Πg 504 892 388 0.565
CD3Cl methyl chloride d3 3 A1 701 577 -124 1.214
CaO Calcium monoxide 1 Σ 732 271 -461 2.698
MgO magnesium oxide 1 Σ 785 587 -198 1.337
GeO2 Germanium dioxide 3 Πu 196 -6 -202 -32.227
LiOH lithium hydroxide 3 Π 257 424 167 0.605
ZnS Zinc sulfide 1 Σ 459 361 -98 1.271
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 225 81 0.641
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 225 81 0.641
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 361 -95 1.263
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 361 -95 1.263
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 116 -55 1.470
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 117 -54 1.463
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 225 81 0.641
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 225 81 0.641
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 361 -95 1.263
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 361 -95 1.263
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 116 -55 1.470
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 117 -54 1.463
OCSe Carbonyl selenide 2 Σ 644 533 -111 1.208
CCl2 dichloromethylene 1 A1 730 577 -153 1.266
CCl2 dichloromethylene 3 B2 758 576 -182 1.316
C2H5 Ethyl radical 9 A' 528 396 -132 1.332
CN Cyano radical 1 Σ 2069 1643 -425 1.259
C2H+ Ethynyl cation 3 Π 550 856 307 0.642
CH3OO methylperoxy radical 7 A' 902 691 -211 1.305
CH3 Methyl radical 2 A2" 606 384 -223 1.581
CH3 Methyl radical 2 A2" 606 384 -223 1.581
CH3 Methyl radical 2 A2" 606 384 -223 1.581
CH3 Methyl radical 2 A2" 606 384 -223 1.581
SF6 Sulfur Hexafluoride 4 T1u 616 492 -124 1.252
SF6 Sulfur Hexafluoride 5 T2g 525 415 -110 1.265
SF6 Sulfur Hexafluoride 6 T2u 347 278 -69 1.247
COHCl Formyl chloride 4 A' 739 608 -131 1.216
COHCl Formyl chloride 5 A' 457 375 -82 1.217
CH2OH Hydroxymethyl radical 9 A 234 351 117 0.667
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 850 -286 1.337
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 128 -136 2.069
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 90 -268 3.988
C6H8 1,3,5-Hexatriene, (Z)- 36 B2 243 357 114 0.680
SO2F2 Sulfuryl fluoride 1 A1 1269 994 -275 1.277
SO2F2 Sulfuryl fluoride 3 A1 544 419 -125 1.300
SO2F2 Sulfuryl fluoride 4 A1 385 300 -85 1.283
SO2F2 Sulfuryl fluoride 5 A2 388 290 -98 1.339
SO2F2 Sulfuryl fluoride 7 B1 539 375 -164 1.436
SO2F2 Sulfuryl fluoride 8 B2 1502 1053 -449 1.426
SO2F2 Sulfuryl fluoride 9 B2 553 410 -143 1.350
HO2 Hydroperoxy radical 3 A' 1098 763 -335 1.439
OH- hydroxide anion 1 Σ 3738 2644 -1094 1.414
OH Hydroxyl radical 1 Σ 3738 3266 -472 1.144
OH+ hydoxyl cation 1 Σ 3113 2636 -477 1.181
CCl carbon monochloride 1 Σ 877 564 -313 1.555
CCl+ carbon monochloride cation 1 Σ 1175 911 -264 1.290
SiH2Cl2 dichlorosilane 3 A1 527 426 -101 1.237
SiH2Cl2 dichlorosilane 9 B2 590 478 -112 1.234
CH2CHO Vinyloxy radical 11 A" 557 817 260 0.682
SO3 Sulfur trioxide 1 A1' 1065 837 -228 1.273
SO3 Sulfur trioxide 2 A2" 498 319 -179 1.561
SO3 Sulfur trioxide 3 E' 1391 1043 -348 1.333
SO3 Sulfur trioxide 4 E' 530 398 -132 1.331
SeS- selenium monosulfide anion 1 Σ 469 281 -188 1.670
SeS Selenium monosulfide 1 Σ 556 459 -97 1.211
KCl Potassium Chloride 1 Σ 281 228 -53 1.230
C2Cl2 dichloroacetylene 4 Πg 333 715 382 0.466
C2Cl2+ dichloroacetylene cation 4 Πg 318 685 367 0.464
HClO4 perchloric acid 3 A' 1180 701 -479 1.682
HClO4 perchloric acid 4 A' 1038 175 -863 5.932
HClO4 perchloric acid 5 A' 711 123 -588 5.767
HClO4 perchloric acid 6 A' 569 101 -468 5.641
HClO4 perchloric acid 7 A' 548 65 -483 8.459
HClO4 perchloric acid 8 A' 405 34 -371 12.084
HClO4 perchloric acid 9 A" 1242 216 -1026 5.753
HClO4 perchloric acid 10 A" 576 138 -438 4.183
HClO4 perchloric acid 11 A" 408 18 -390 23.272
HClO4 perchloric acid 12 A" 191 -205 -396 -0.931
ClFO3 Perchloryl fluoride 1 A1 1061 794 -267 1.336
ClFO3 Perchloryl fluoride 2 A1 715 101 -614 7.100
ClFO3 Perchloryl fluoride 3 A1 549 63 -486 8.733
ClFO3 Perchloryl fluoride 4 E 1315 133 -1182 9.884
ClFO3 Perchloryl fluoride 5 E 589 92 -497 6.374
ClFO3 Perchloryl fluoride 6 E 405 36 -369 11.287
SiO2 silicon dioxide 3 Πu 273 143 -129 1.902
HCl Hydrogen chloride 1 Σ 2991 2581 -410 1.159
HCl+ hydrogen chloride cation 1 Σ 2674 2240 -433 1.193
PF5 Phosphorus pentafluoride 8 E" 520 429 -91 1.213
HF Hydrogen fluoride 1 Σ 4138 3676 -462 1.126
NH3 Ammonia 2 A1 950 774 -176 1.227
H2SO4 Sulfuric acid 5 A 548 429 -119 1.277
H2SO4 Sulfuric acid 6 A 422 322 -99 1.308
H2SO4 Sulfuric acid 7 A 379 290 -89 1.307
H2SO4 Sulfuric acid 10 B 1452 1199 -254 1.212
H2SO4 Sulfuric acid 13 B 558 406 -152 1.376
H2SO4 Sulfuric acid 14 B 506 359 -147 1.411
SOCl2 thionyl chloride 1 A' 1251 947 -304 1.321
SOCl2 thionyl chloride 2 A' 492 391 -101 1.257
SOCl2 thionyl chloride 3 A' 344 258 -86 1.333
SOCl2 thionyl chloride 4 A' 194 141 -53 1.375
SOCl2 thionyl chloride 6 A" 284 203 -81 1.401
PCl3 Phosphorus trichloride 1 A1 504 405 -99 1.245
PCl3 Phosphorus trichloride 2 A1 252 196 -56 1.283
PCl3 Phosphorus trichloride 4 E 198 150 -48 1.319
Cl2 Chlorine diatomic 1 Σg 560 462 -98 1.211
Cl2 Chlorine diatomic 1 Σg 560 462 -98 1.211
Cl2 Chlorine diatomic 1 Σg 560 462 -98 1.211
Cl2 Chlorine diatomic 1 Σg 560 462 -98 1.211
HNO2 Nitrous acid 6 A" 543 450 -93 1.208
HN3 hydrogen azide 4 A' 1151 835 -315 1.378
MgF2 Magnesium fluoride 3 Πu 165 129 -36 1.279
F2SO Thionyl Fluoride 1 A' 1335 1015 -320 1.315
F2SO Thionyl Fluoride 3 A' 530 438 -92 1.211
F2SO Thionyl Fluoride 6 A" 393 320 -73 1.228
FOOF Perfluoroperoxide 2 A 630 955 325 0.660
FOOF Perfluoroperoxide 4 A 202 124 -78 1.630
FOOF Perfluoroperoxide 5 B 614 1078 464 0.570
SF4 Sulfur tetrafluoride 4 A1 228 145 -83 1.568
BeF2 Beryllium fluoride 3 Πu 343 259 -83 1.320
HSO3F Fluorosulfonic acid 2 A 1486 1159 -327 1.282
HSO3F Fluorosulfonic acid 3 A 1243 1013 -230 1.227
HSO3F Fluorosulfonic acid 7 A 562 424 -138 1.324
HSO3F Fluorosulfonic acid 8 A 551 397 -154 1.386
HSO3F Fluorosulfonic acid 9 A 518 382 -136 1.355
HSO3F Fluorosulfonic acid 10 A 409 313 -96 1.306
HSO3F Fluorosulfonic acid 11 A 390 292 -98 1.334
FNO3 Fluorine nitrate 1 A' 1759 1349 -410 1.303
FNO3 Fluorine nitrate 9 A" 152 111 -41 1.372
ClF+ clorine monofluoride cation 1 Σ 870 93 -777 9.335
SO2Cl2 Sulfuryl chloride 1 A1 1205 799 -406 1.509
SO2Cl2 Sulfuryl chloride 2 A1 577 437 -140 1.321
SO2Cl2 Sulfuryl chloride 3 A1 408 286 -122 1.426
SO2Cl2 Sulfuryl chloride 4 A1 218 144 -74 1.519
SO2Cl2 Sulfuryl chloride 5 A2 282 170 -112 1.656
SO2Cl2 Sulfuryl chloride 6 B1 586 446 -140 1.315
SO2Cl2 Sulfuryl chloride 7 B1 388 247 -141 1.574
SO2Cl2 Sulfuryl chloride 8 B2 1434 944 -490 1.520
SO2Cl2 Sulfuryl chloride 9 B2 362 232 -130 1.560
GeCl Germanium monochloride 1 Σ 408 335 -72 1.216
N2O Nitrous oxide 2 Σ 1285 742 -543 1.732
N2O Nitrous oxide 3 Π 589 483 -106 1.220
S2Cl2 Disulfur dichloride 1 A 546 432 -114 1.263
S2Cl2 Disulfur dichloride 3 A 202 144 -58 1.405
S2Cl2 Disulfur dichloride 4 A 95 58 -37 1.646
S2Cl2 Disulfur dichloride 6 B 244 182 -62 1.343
SiHCl3 Trichlorosilane 2 A1 499 406 -93 1.228
SiHCl3 Trichlorosilane 3 A1 254 208 -46 1.223
Cl3PO Phosphoryl chloride 1 A1 1322 1080 -242 1.224
Cl3PO Phosphoryl chloride 2 A1 481 362 -119 1.329
Cl3PO Phosphoryl chloride 3 A1 266 200 -66 1.331
Cl3PO Phosphoryl chloride 4 E 590 453 -137 1.304
Cl3PO Phosphoryl chloride 5 E 333 256 -77 1.299
Cl3PO Phosphoryl chloride 6 E 187 146 -41 1.281
SiCl4 Silane, tetrachloro- 1 A1 424 345 -79 1.230
PCl5 Phosphorus pentachloride 1 A1' 395 295 -100 1.338
PCl5 Phosphorus pentachloride 2 A1' 370 244 -126 1.516
PCl5 Phosphorus pentachloride 4 A2" 299 222 -77 1.346
PCl5 Phosphorus pentachloride 5 E' 592 461 -131 1.285
PCl5 Phosphorus pentachloride 6 E' 273 197 -76 1.384
PCl5 Phosphorus pentachloride 7 E' 100 61 -39 1.635
PCl5 Phosphorus pentachloride 8 E" 261 192 -69 1.362
O3 Ozone 2 A1 705 560 -145 1.259
O3 Ozone 3 B2 1042 713 -329 1.461
HBr hydrogen bromide 1 Σ 2649 2241 -408 1.182
HBr+ hydrogen bromide cation 1 Σ 2442 2012 -430 1.214
OClO Chlorine dioxide 1 A1 946 594 -352 1.593
OClO Chlorine dioxide 2 A1 448 269 -179 1.666
OClO Chlorine dioxide 3 B2 1110 822 -288 1.350
NO Nitric oxide 1 Σ 1904 682 -1223 2.794
NO2 Nitrogen dioxide 3 B2 1618 1136 -482 1.425
S8 Octasulfur 1 A1 475 381 -94 1.246
S8 Octasulfur 2 A1 218 162 -56 1.345
S8 Octasulfur 4 B2 243 193 -50 1.260
S8 Octasulfur 5 E1 471 384 -87 1.227
S8 Octasulfur 6 E1 191 145 -46 1.318
S8 Octasulfur 8 E2 152 124 -28 1.231
S8 Octasulfur 9 E2 56 39 -17 1.450
S8 Octasulfur 11 E3 248 179 -69 1.385
N2O4 Dinitrogen tetroxide 3 Ag 265 394 129 0.673
N2O4 Dinitrogen tetroxide 8 B2u 1757 1401 -356 1.254
N2O4 Dinitrogen tetroxide 10 B3g 1718 1381 -337 1.244
N2O3 Dinitrogen trioxide 2 A' 1652 1362 -290 1.213
N2O3 Dinitrogen trioxide 6 A' 241 379 138 0.636
N2O3 Dinitrogen trioxide 9 A" 63 144 81 0.436
SCl2 Sulfur dichloride 1 A1 525 424 -101 1.239
SCl2 Sulfur dichloride 1 A1 525 424 -101 1.239
SCl2 Sulfur dichloride 2 A1 208 154 -54 1.349
SCl2 Sulfur dichloride 2 A1 208 154 -54 1.349
SCl2 Sulfur dichloride 3 B2 535 438 -97 1.221
SCl2 Sulfur dichloride 3 B2 535 438 -97 1.221
SCl2 Sulfur dichloride 1 A1 525 424 -101 1.239
SCl2 Sulfur dichloride 1 A1 525 424 -101 1.239
SCl2 Sulfur dichloride 2 A1 208 154 -54 1.349
SCl2 Sulfur dichloride 2 A1 208 154 -54 1.349
SCl2 Sulfur dichloride 3 B2 535 438 -97 1.221
SCl2 Sulfur dichloride 3 B2 535 438 -97 1.221
GeS2 Germanium disulfide 2 Σu 653 531 -123 1.231
NS Mononitrogen monosulfide 1 Σ 1219 381 -838 3.198
SiN Silicon nitride 1 Σ 1151 438 -714 2.630
FO Oxygen monofluoride 1 Σ 1053 110 -943 9.604
C3 carbon trimer 3 Πu 63 260 197 0.244
C3 carbon trimer 3 Πu 63 260 197 0.244
C3 carbon trimer 3 Πu 63 260 197 0.244
C3 carbon trimer 3 Πu 63 260 197 0.244
MgOH magnesium hydroxide 3 Π 188 360 172 0.523
PO2 Phosphorus dioxide 3 B2 1328 1059 -268 1.253
CaOH Calcium monohydroxide 2 Σ 353 589 236 0.600
CaOH Calcium monohydroxide 3 Π 609 450 -159 1.354
P4 Phosphorus tetramer 1 A1 601 494 -107 1.216
P4 Phosphorus tetramer 2 E 361 281 -80 1.285
P4 Phosphorus tetramer 3 T2 467 364 -103 1.282
Cu2 Copper dimer 1 Σg 265 162 -103 1.633
NCl nitrogen monochloride 1 Σ 828 100 -728 8.279
AlS Aluminum sulfide 1 Σ 617 401 -216 1.539
PS phosphorus sulfide 1 Σ 739 213 -526 3.474
CP Carbon monophosphide 1 Σ 1240 831 -409 1.493
S3- Sulfur trimer anion 3 B2 594 -277 -871 -2.147
S3 Sulfur trimer 1 A1 581 451 -130 1.290
S3 Sulfur trimer 2 A1 281 194 -87 1.445
S3 Sulfur trimer 3 B2 680 445 -235 1.528
ClNO2 Nitryl chloride 5 B2 1684 1263 -421 1.334
H2S2 HSSH 3 A 515 418 -96 1.230
H2S2 HSSH 4 A 417 305 -112 1.367
SiH3Cl chlorosilane 3 A1 551 430 -121 1.280
F3PO Phosphoryl fluoride 5 E 482 391 -91 1.232
ND3 Ammonia-d3 2 A1 748 592 -156 1.264
SiCl2 Dichlorosilylene 1 A1 522 408 -113 1.277
SiCl2 Dichlorosilylene 2 A1 201 159 -42 1.262
SiCl2 Dichlorosilylene 3 B2 509 402 -108 1.268
AlCl Aluminum monochloride 1 Σ 482 384 -98 1.255
NH2- amino anion 1 A1 3122 2622 -500 1.191
NH2- amino anion 3 B2 3190 2617 -573 1.219
NH Imidogen 1 Σ 3283 2864 -419 1.146
SiH- silicon monohydride anion 1 Σ 2175 1624 -551 1.339
SiH- silicon monohydride anion 1 Σ 2175 1624 -551 1.339
SiH- silicon monohydride anion 1 Σ 2175 1624 -551 1.339
SiH- silicon monohydride anion 1 Σ 2175 1624 -551 1.339
SF5Cl sulfur chloropentafluoride 3 A1 602 501 -101 1.201
SF5Cl sulfur chloropentafluoride 4 A1 402 309 -93 1.300
SF5Cl sulfur chloropentafluoride 5 B1 625 386 -239 1.618
SF5Cl sulfur chloropentafluoride 7 B2 505 258 -247 1.955
SF5Cl sulfur chloropentafluoride 9 E 579 455 -124 1.273
SF5Cl sulfur chloropentafluoride 10 E 441 331 -110 1.334
SF5Cl sulfur chloropentafluoride 11 E 397 189 -208 2.096
BrF+ bromine fluoride cation 1 Σ 750 56 -694 13.282
HOClO Chlorous acid 3 A 978 704 -274 1.389
HOClO Chlorous acid 4 A 592 407 -184 1.452
SiCl Clorosilylidyne 1 Σ 536 393 -143 1.364
NBr nitrogen monobromide 1 Σ 692 69 -622 9.965
H3O+ hydronium 2 A1 954 515 -440 1.854
ZnH2 Zinc hydride 2 Σu 1889 1469 -421 1.286
ZnH2 Zinc hydride 3 Πu 633 272 -361 2.326
PO Phosphorus monoxide 1 Σ 1233 738 -495 1.671
PO Phosphorus monoxide 1 Σ 1233 738 -495 1.671
PO Phosphorus monoxide 1 Σ 1233 738 -495 1.671
PO Phosphorus monoxide 1 Σ 1233 738 -495 1.671
AlO Aluminum monoxide 1 Σ 979 752 -227 1.302
HS2 Thiosulfeno radical 3 A' 596 309 -287 1.927
ClONO2 Chlorine nitrate 1 A' 1737 1315 -421 1.320
ClONO2 Chlorine nitrate 9 A" 124 91 -33 1.366
ClO Monochlorine monoxide 1 Σ 854 73 -781 11.674
ClO Monochlorine monoxide 1 Σ 854 73 -781 11.674
SCl sulfur monochloride 1 Σ 575 82 -493 7.039
SCl sulfur monochloride 1 Σ 575 82 -493 7.039
SCl sulfur monochloride 1 Σ 575 82 -493 7.039
SCl sulfur monochloride 1 Σ 575 82 -493 7.039
CaCl calcium monochloride 1 Σ 368 285 -83 1.290
BrO Bromine monoxide 1 Σ 726 54 -672 13.523
CHBr bromomethylene 3 A' 676 542 -134 1.248
PCl phosphorus chloride 1 Σ 577 366 -211 1.578
SiCl3 trichlorosilyl radical 1 A1 470 380 -90 1.238
SiCl3 trichlorosilyl radical 3 E 582 481 -101 1.209
BBr Boron monobromide 1 Σ 684 493 -192 1.389
BCl boron monochloride 1 Σ 840 611 -229 1.374
SSO Disulfur monoxide 2 A' 679 425 -254 1.596
SSO Disulfur monoxide 3 A' 380 277 -103 1.372
OBrO OBrO 1 A1 799 617 -183 1.296
S2 Sulfur diatomic 1 Σg 726 573 -153 1.267
AlN Aluminum nitride 1 Σ 747 556 -191 1.343
GeH2 germylene 1 A1 1856 908 -948 2.045
H2OH2O water dimer 7 A' 143 222 79 0.645
H2OH2O water dimer 8 A' 103 182 79 0.566
H2OH2O water dimer 10 A" 523 753 230 0.694
H2OH2O water dimer 11 A" 108 185 77 0.582
H2OH2O water dimer 12 A" 88 137 49 0.642
H2OH2O water dimer 7 A' 143 222 79 0.645
H2OH2O water dimer 8 A' 103 182 79 0.566
H2OH2O water dimer 10 A" 523 753 230 0.694
H2OH2O water dimer 11 A" 108 185 77 0.582
H2OH2O water dimer 12 A" 88 137 49 0.642
H2POH Phosphinous acid 9 A" 375 243 -132 1.543
Mg2 Magnesium diatomic 1 Σg 51 347 295 0.148
Mg2 Magnesium diatomic 1 Σg 51 347 295 0.148
Mg2 Magnesium diatomic 1 Σg 51 347 295 0.148
Mg2 Magnesium diatomic 1 Σg 51 347 295 0.148
SF3 Sulfur trifluoride 5 A" 682 387 -295 1.762
ClS2 Sulfur chloride 1 A' 662 390 -272 1.696
ClS2 Sulfur chloride 2 A' 450 250 -200 1.797
ClS2 Sulfur chloride 3 A' 196 159 -37 1.232
ZnCH3 Zinc monomethyl 6 E 315 595 280 0.529
NNS Nitrogen sulfide 2 Σ 752 388 -364 1.937
BrONO Bromine nitrite 6 A" 150 120 -30 1.255
ONONO Nitrosyl nitrite 5 A2 210 168 -42 1.250
ONONO Nitrosyl nitrite 6 B1 140 113 -27 1.242
ONONO Nitrosyl nitrite 9 B2 380 646 266 0.589