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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/LANL2DZ
Calculated values were scaled by 0.8999.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 292 92 0.684
CH3OH Methyl alcohol 12 A" 200 293 93 0.683
CH3OH Methyl alcohol 12 A" 200 292 92 0.684
CH3OH Methyl alcohol 12 A" 200 293 93 0.683
CH3COCH3 Acetone 12 A2 77 26 -51 2.962
CH3COOH Acetic acid 11 A' 657 545 -112 1.205
C3H4O2 β–Propiolactone 21 A" 113 173 60 0.653
C2H6O2S Dimethyl sulfone 27 B2 465 289 -176 1.611
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 637 -369 1.578
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 277 -105 1.381
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 235 -73 1.313
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 239 -94 1.393
C2H6O2S Dimethyl sulfone 6 A1 1013 676 -337 1.498
C2H6O2S Dimethyl sulfone 7 A1 703 529 -174 1.329
C2H6O2S Dimethyl sulfone 8 A1 496 282 -214 1.761
C2H6O2S Dimethyl sulfone 9 A1 294 217 -77 1.353
C2H6O2S Dimethyl sulfone 13 A2 326 221 -105 1.472
C2H6O2S Dimethyl sulfone 18 B1 986 732 -254 1.347
C2H6O2S Dimethyl sulfone 19 B1 396 252 -144 1.570
C2H6O2S Dimethyl sulfone 20 B1 262 170 -92 1.539
CH3NH2 methyl amine 9 A' 780 585 -195 1.333
HCN+ hydrogen cyanide cation 2 Σ 1800 1284 -516 1.402
CHONH2 formamide 12 A" 289 512 224 0.563
CH3CH2NH2 Ethylamine 13 A' 773 587 -186 1.317
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 222 -54 1.244
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 222 -54 1.244
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 222 -54 1.244
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 222 -54 1.244
N(CH3)3 Trimethylamine 22 E 281 224 -57 1.253
CBr2F2 Methane, dibromodifluoro- 3 A1 140 300 160 0.466
C3F8 perfluoropropane 13 A2 276 210 -66 1.315
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 520 -112 1.215
CH3COOCH3 methyl acetate 17 A' 303 249 -54 1.217
CH3COOCH3 methyl acetate 27 A" 110 89 -21 1.234
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 93 -25 1.268
C3H6O 2-Propen-1-ol 24 A 188 96 -92 1.962
CH3OCHO methyl formate 12 A' 318 261 -57 1.217
C5H12 Pentane 23 A2 131 98 -33 1.332
C4H8O Furan, tetrahydro- 17 A 286 218 -68 1.314
C3H6O3 1,3,5-Trioxane 7 A1 476 366 -110 1.300
C3H6O3 1,3,5-Trioxane 20 E 307 232 -75 1.323
C4H8O2 1,4-Dioxane 19 Au 288 223 -65 1.293
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 146 -47 1.318
CH3NHCH3 Dimethylamine 24 A" 257 195 -62 1.318
C5H8 Cyclopentene 18 A' 254 107 -147 2.383
C4H8 cyclobutane 6 A1 199 146 -53 1.361
C2H4O3 trioxolane124 21 B 193 157 -36 1.231
C2H4O3 trioxolane124 11 A 352 288 -64 1.224
N2H4 Hydrazine 6 A 780 606 -174 1.288
N2H4 Hydrazine 7 A 377 546 170 0.690
N2H4 Hydrazine 12 B 966 662 -304 1.459
C4H6O2 2,3-Butanedione 21 Bg 240 108 -132 2.220
C2H2N4 sym-tetrazine 18 B3u 254 386 132 0.657
C2H3NO3 Oxamic acid 18 A" 745 595 -150 1.253
C2H3NO3 Oxamic acid 21 A" 162 57 -105 2.853
C2H4S Thiirane 5 A1 627 511 -117 1.228
C2H3NO3 Oxamic acid 3 A' 2600 3457 857 0.752
C2H3NO3 Oxamic acid 15 A' 328 263 -65 1.245
C2H3NO3 Oxamic acid 17 A" 815 673 -142 1.211
C3H6O Oxetane 23 B2 1228 983 -245 1.249
HCNO fulminic acid 3 Σ 1254 864 -390 1.451
HCNO fulminic acid 5 Π 224 468 244 0.479
OCS Carbonyl sulfide 2 Σ 859 709 -150 1.211
C3O2 Carbon suboxide 7 Πu 61 143 82 0.427
Zn(CH3)2 dimethyl zinc 11 E' 134 111 -23 1.208
C5H8 1,4-Pentadiene 16 A 137 288 151 0.475
C5H8 1,4-Pentadiene 17 A 102 82 -20 1.237
C6H10 1,5-Hexadiene 14 Ag 351 255 -96 1.376
C6H10 1,5-Hexadiene 29 Bg 264 156 -108 1.695
COBr2 Carbonic dibromide 4 B1 757 478 -279 1.583
COBr2 Carbonic dibromide 6 B2 512 334 -178 1.532
CH3SSCH3 Disulfide, dimethyl 10 A 509 405 -104 1.258
CH3SSCH3 Disulfide, dimethyl 13 A 117 65 -52 1.806
CH3SSCH3 Disulfide, dimethyl 23 B 274 219 -55 1.251
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 183 -44 1.238
C2F2 difluoroacetylene 4 Πg 270 469 199 0.576
CO+ carbon monoxide cation 1 Σ 2214 1793 -421 1.235
CO+ carbon monoxide cation 1 Σ 2214 1793 -421 1.235
CO+ carbon monoxide cation 1 Σ 2214 1793 -421 1.235
CO+ carbon monoxide cation 1 Σ 2214 1793 -421 1.235
CH2D2 methane-d2 6 B1 3013 2202 -811 1.368
CH2D2 methane-d2 8 B2 2234 2976 742 0.751
C4N2 2-Butynedinitrile 3 Σg 692 576 -116 1.201
MgO magnesium oxide 1 Σ 785 608 -177 1.291
ZnS Zinc sulfide 1 Σ 459 339 -120 1.353
CuO Copper Monoxide 1 Σ 640 488 -152 1.313
CaO Calcium monoxide 1 Σ 732 382 -350 1.918
GeO2 Germanium dioxide 2 Σu 1062 852 -210 1.247
LiOH lithium hydroxide 3 Π 257 482 225 0.532
SiF2 Silicon difluoride 2 A1 278 229 -49 1.214
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.673
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.673
C4H6O Cyclobutanone 12 A2 1163 962 -201 1.209
C4H6O Cyclobutanone 13 A2 909 688 -221 1.321
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 364 -92 1.254
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 364 -92 1.253
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 364 -92 1.254
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 364 -92 1.253
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 114 -57 1.503
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 113 -58 1.507
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 114 -57 1.503
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 113 -58 1.507
OCSe Carbonyl selenide 2 Σ 644 499 -145 1.290
CCl2 dichloromethylene 1 A1 730 608 -122 1.201
CCl2 dichloromethylene 3 B2 758 625 -133 1.212
C2H5 Ethyl radical 9 A' 528 418 -110 1.264
CN Cyano radical 1 Σ 2069 1516 -552 1.364
C2H+ Ethynyl cation 2 Σ 1832 1526 -306 1.201
C2H+ Ethynyl cation 3 Π 550 833 284 0.659
CH3 Methyl radical 2 A2" 606 469 -138 1.293
CH3 Methyl radical 2 A2" 606 469 -138 1.293
CH3 Methyl radical 2 A2" 606 469 -138 1.293
CH3 Methyl radical 2 A2" 606 469 -138 1.293
C4H9N Cyclobutylamine 21 A' 174 117 -57 1.491
SF6 Sulfur Hexafluoride 1 A1g 774 612 -161 1.264
SF6 Sulfur Hexafluoride 4 T1u 616 428 -187 1.437
SF6 Sulfur Hexafluoride 5 T2g 525 368 -157 1.427
SF6 Sulfur Hexafluoride 6 T2u 347 248 -99 1.396
CH2OH Hydroxymethyl radical 9 A 234 340 106 0.688
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 858 -278 1.324
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 130 -134 2.027
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 93 -265 3.847
CF Fluoromethylidyne 1 Σ 1308 1049 -259 1.246
CCl carbon monochloride 1 Σ 877 626 -251 1.401
C3H3 Propargyl radical 7 B1 490 406 -84 1.206
HO2 Hydroperoxy radical 3 A' 1098 912 -186 1.204
OH- hydroxide anion 1 Σ 3738 3271 -467 1.143
CCl+ carbon monochloride cation 1 Σ 1175 956 -219 1.229
SiH2Cl2 dichlorosilane 3 A1 527 439 -88 1.200
SiH2Cl2 dichlorosilane 9 B2 590 491 -99 1.202
CH2CHO Vinyloxy radical 11 A" 557 801 244 0.695
SO2F2 Sulfuryl fluoride 9 B2 553 342 -211 1.616
SO2F2 Sulfuryl fluoride 8 B2 1502 737 -765 2.039
SO2F2 Sulfuryl fluoride 7 B1 539 308 -231 1.753
SO2F2 Sulfuryl fluoride 5 A2 388 244 -144 1.587
SO2F2 Sulfuryl fluoride 4 A1 385 257 -128 1.500
SO2F2 Sulfuryl fluoride 3 A1 544 349 -195 1.557
SO2F2 Sulfuryl fluoride 2 A1 848 609 -239 1.393
SO2F2 Sulfuryl fluoride 1 A1 1269 787 -482 1.613
SO3 Sulfur trioxide 1 A1' 1065 731 -334 1.458
SO3 Sulfur trioxide 2 A2" 498 268 -230 1.859
SO3 Sulfur trioxide 3 E' 1391 824 -567 1.688
SO3 Sulfur trioxide 4 E' 530 324 -206 1.635
SeS- selenium monosulfide anion 1 Σ 469 246 -223 1.910
KCl Potassium Chloride 1 Σ 281 232 -49 1.212
SOCl2 thionyl chloride 1 A' 1251 765 -486 1.636
SOCl2 thionyl chloride 2 A' 492 388 -104 1.269
SOCl2 thionyl chloride 3 A' 344 259 -85 1.326
SOCl2 thionyl chloride 4 A' 194 148 -46 1.311
SOCl2 thionyl chloride 6 A" 284 209 -75 1.358
PCl3 Phosphorus trichloride 1 A1 504 408 -96 1.235
PCl3 Phosphorus trichloride 2 A1 252 203 -49 1.241
PCl3 Phosphorus trichloride 4 E 198 151 -47 1.312
HClO4 perchloric acid 12 A" 191 -81 -272 -2.368
HClO4 perchloric acid 11 A" 408 29 -379 14.277
HClO4 perchloric acid 10 A" 576 144 -432 4.006
HClO4 perchloric acid 9 A" 1242 161 -1081 7.734
HClO4 perchloric acid 8 A' 405 45 -360 8.904
HClO4 perchloric acid 7 A' 548 62 -486 8.874
HClO4 perchloric acid 6 A' 569 79 -490 7.225
HClO4 perchloric acid 5 A' 711 112 -599 6.362
HClO4 perchloric acid 4 A' 1038 149 -889 6.974
HClO4 perchloric acid 3 A' 1180 659 -521 1.792
SO2 Sulfur dioxide 3 B2 1362 1006 -356 1.354
SO2 Sulfur dioxide 2 A1 518 416 -102 1.245
SO2 Sulfur dioxide 1 A1 1151 932 -219 1.235
KBr Potassium Bromide 1 Σ 213 176 -37 1.209
CuCl Copper monochloride 1 Σ 418 330 -88 1.266
Cl2 Chlorine diatomic 1 Σg 560 463 -97 1.210
Cl2 Chlorine diatomic 1 Σg 560 463 -97 1.210
Cl2 Chlorine diatomic 1 Σg 560 463 -97 1.210
Cl2 Chlorine diatomic 1 Σg 560 463 -97 1.210
PF5 Phosphorus pentafluoride 8 E" 520 390 -130 1.335
PF5 Phosphorus pentafluoride 7 E' 174 137 -37 1.270
PF5 Phosphorus pentafluoride 6 E' 533 410 -123 1.299
PF5 Phosphorus pentafluoride 4 A2" 575 443 -132 1.297
PF5 Phosphorus pentafluoride 1 A1' 816 663 -153 1.231
BF3+ boron trifluoride cation 4 E' 411 317 -94 1.296
F2SO Thionyl Fluoride 6 A" 393 286 -107 1.374
SiO2 silicon dioxide 2 Σu 1416 1179 -237 1.201
ClFO3 Perchloryl fluoride 6 E 405 20 -385 20.279
ClFO3 Perchloryl fluoride 5 E 589 54 -535 10.897
ClFO3 Perchloryl fluoride 4 E 1315 86 -1229 15.333
ClFO3 Perchloryl fluoride 3 A1 549 46 -503 11.868
ClFO3 Perchloryl fluoride 2 A1 715 70 -645 10.175
ClFO3 Perchloryl fluoride 1 A1 1061 725 -336 1.464
C2Cl2+ dichloroacetylene cation 5 Πu 233 182 -51 1.281
HN3 hydrogen azide 4 A' 1151 949 -201 1.212
H2SO4 Sulfuric acid 15 B 288 223 -65 1.291
H2SO4 Sulfuric acid 14 B 506 329 -177 1.538
H2SO4 Sulfuric acid 13 B 558 346 -212 1.612
H2SO4 Sulfuric acid 11 B 1157 784 -373 1.475
H2SO4 Sulfuric acid 10 B 1452 1153 -299 1.260
H2SO4 Sulfuric acid 7 A 379 258 -121 1.467
H2SO4 Sulfuric acid 6 A 422 306 -116 1.379
H2SO4 Sulfuric acid 5 A 548 374 -174 1.464
H2SO4 Sulfuric acid 4 A 831 602 -230 1.382
H2SO4 Sulfuric acid 3 A 1136 785 -351 1.448
NH3 Ammonia 2 A1 950 525 -425 1.808
F2SO Thionyl Fluoride 1 A' 1335 850 -485 1.571
F2SO Thionyl Fluoride 3 A' 530 389 -141 1.363
F2SO Thionyl Fluoride 4 A' 378 292 -86 1.295
H2O2 Hydrogen peroxide 4 A 371 178 -193 2.085
SiF4 Silicon tetrafluoride 2 E 268 211 -57 1.270
SiF4 Silicon tetrafluoride 4 T2 389 323 -66 1.203
BrF5 bromine pentafluoride 6 B2 281 208 -73 1.354
BrF5 bromine pentafluoride 9 E 237 197 -40 1.205
ClF3 Chlorine trifluoride 3 A1 328 266 -62 1.232
ClF3 Chlorine trifluoride 4 B1 328 249 -79 1.319
ClF3 Chlorine trifluoride 6 B2 442 348 -94 1.270
AlF3 Aluminum trifluoride 4 E' 263 219 -44 1.201
AlF3 Aluminum trifluoride 4 E' 263 219 -44 1.201
AlF3 Aluminum trifluoride 4 E' 263 219 -44 1.201
AlF3 Aluminum trifluoride 4 E' 263 219 -44 1.201
SO2Cl2 Sulfuryl chloride 1 A1 1205 625 -580 1.928
SO2Cl2 Sulfuryl chloride 2 A1 577 399 -178 1.445
SO2Cl2 Sulfuryl chloride 3 A1 408 261 -147 1.564
SO2Cl2 Sulfuryl chloride 4 A1 218 148 -70 1.474
SO2Cl2 Sulfuryl chloride 5 A2 282 176 -106 1.603
SO2Cl2 Sulfuryl chloride 6 B1 586 452 -134 1.296
SO2Cl2 Sulfuryl chloride 7 B1 388 240 -148 1.618
SO2Cl2 Sulfuryl chloride 8 B2 1434 684 -750 2.095
SO2Cl2 Sulfuryl chloride 9 B2 362 230 -132 1.573
MgF2 Magnesium fluoride 3 Πu 165 133 -32 1.237
FOOF Perfluoroperoxide 1 A 1210 970 -240 1.248
FOOF Perfluoroperoxide 2 A 630 922 292 0.683
ZnCl Zinc monochloride 1 Σ 391 317 -73 1.232
FOOF Perfluoroperoxide 4 A 202 168 -34 1.204
FOOF Perfluoroperoxide 5 B 614 949 335 0.647
GeCl Germanium monochloride 1 Σ 408 318 -89 1.280
PF3 Phosphorus trifluoride 2 A1 487 390 -97 1.248
S2Cl2 Disulfur dichloride 1 A 546 425 -121 1.284
S2Cl2 Disulfur dichloride 2 A 466 381 -85 1.222
S2Cl2 Disulfur dichloride 3 A 202 147 -55 1.379
S2Cl2 Disulfur dichloride 4 A 95 60 -35 1.586
S2Cl2 Disulfur dichloride 6 B 244 185 -59 1.322
PF3 Phosphorus trifluoride 4 E 344 285 -59 1.206
SF4 Sulfur tetrafluoride 3 A1 532 407 -125 1.307
SF4 Sulfur tetrafluoride 4 A1 228 142 -86 1.607
SF4 Sulfur tetrafluoride 7 B1 353 293 -60 1.203
FNO3 Fluorine nitrate 9 A" 152 97 -55 1.564
OClO Chlorine dioxide 1 A1 946 559 -387 1.692
OClO Chlorine dioxide 2 A1 448 245 -202 1.826
OClO Chlorine dioxide 3 B2 1110 745 -365 1.490
BeF2 Beryllium fluoride 1 Σg 769 630 -139 1.221
NO Nitric oxide 1 Σ 1904 1043 -861 1.826
H2CN H2CN 2 A1 1725 1434 -291 1.203
N2O4 Dinitrogen tetroxide 3 Ag 265 389 124 0.681
N2O4 Dinitrogen tetroxide 4 Au 82 56 -26 1.458
HSO3F Fluorosulfonic acid 2 A 1486 1134 -352 1.311
HSO3F Fluorosulfonic acid 3 A 1243 788 -455 1.578
HSO3F Fluorosulfonic acid 4 A 1150 754 -396 1.526
HSO3F Fluorosulfonic acid 5 A 896 746 -150 1.200
HSO3F Fluorosulfonic acid 6 A 823 604 -219 1.362
HSO3F Fluorosulfonic acid 7 A 562 361 -201 1.558
HSO3F Fluorosulfonic acid 8 A 551 342 -209 1.612
HSO3F Fluorosulfonic acid 9 A 518 329 -189 1.573
HSO3F Fluorosulfonic acid 10 A 409 287 -122 1.423
HSO3F Fluorosulfonic acid 11 A 390 259 -131 1.505
HSO3F Fluorosulfonic acid 12 A 266 218 -48 1.218
FNO3 Fluorine nitrate 1 A' 1759 1460 -299 1.205
SiCl4 Silane, tetrachloro- 1 A1 424 348 -76 1.217
PCl5 Phosphorus pentachloride 1 A1' 395 296 -99 1.337
PCl5 Phosphorus pentachloride 2 A1' 370 247 -123 1.498
PCl5 Phosphorus pentachloride 3 A2" 465 385 -80 1.207
PCl5 Phosphorus pentachloride 4 A2" 299 229 -70 1.306
PCl5 Phosphorus pentachloride 5 E' 592 464 -128 1.276
PCl5 Phosphorus pentachloride 6 E' 273 202 -71 1.349
PCl5 Phosphorus pentachloride 7 E' 100 67 -33 1.502
FO Oxygen monofluoride 1 Σ 1053 2 -1051 599.184
PCl5 Phosphorus pentachloride 8 E" 261 195 -66 1.339
O3 Ozone 3 B2 1042 804 -238 1.296
C3 carbon trimer 3 Πu 63 300 236 0.212
C3 carbon trimer 3 Πu 63 300 236 0.212
GeCl2 Germanium dichloride 1 A1 409 339 -70 1.207
MgOH magnesium hydroxide 3 Π 188 426 238 0.441
N2O Nitrous oxide 2 Σ 1285 865 -420 1.485
SiHCl3 Trichlorosilane 2 A1 499 416 -83 1.200
Cl3PO Phosphoryl chloride 1 A1 1322 933 -389 1.417
Cl3PO Phosphoryl chloride 2 A1 481 366 -115 1.315
Cl3PO Phosphoryl chloride 3 A1 266 199 -67 1.334
Cl3PO Phosphoryl chloride 4 E 590 477 -113 1.238
Cl3PO Phosphoryl chloride 5 E 333 246 -87 1.354
Cu2 Copper dimer 1 Σg 265 179 -85 1.477
Cl3PO Phosphoryl chloride 6 E 187 146 -41 1.283
CP Carbon monophosphide 1 Σ 1240 825 -415 1.503
GeS2 Germanium disulfide 1 Σg 475 390 -85 1.217
GeS2 Germanium disulfide 2 Σu 653 514 -140 1.272
NS Mononitrogen monosulfide 1 Σ 1219 312 -907 3.907
C3 carbon trimer 3 Πu 63 300 236 0.212
C3 carbon trimer 3 Πu 63 300 236 0.212
S8 Octasulfur 1 A1 475 365 -110 1.302
Fe(CO)5 Iron pentacarbonyl 7 A2" 619 497 -122 1.245
Fe(CO)5 Iron pentacarbonyl 8 A2" 429 299 -130 1.433
Fe(CO)5 Iron pentacarbonyl 11 E' 645 518 -127 1.245
Fe(CO)5 Iron pentacarbonyl 12 E' 543 419 -124 1.295
Fe(CO)5 Iron pentacarbonyl 13 E' 474 388 -86 1.222
Fe(CO)5 Iron pentacarbonyl 15 E' 74 33 -41 2.228
Fe(CO)5 Iron pentacarbonyl 17 E" 375 272 -103 1.381
S8 Octasulfur 2 A1 218 162 -56 1.343
S8 Octasulfur 4 B2 243 196 -47 1.239
S8 Octasulfur 5 E1 471 366 -105 1.285
S8 Octasulfur 6 E1 191 145 -46 1.315
S8 Octasulfur 7 E2 475 390 -85 1.217
S8 Octasulfur 8 E2 152 124 -28 1.229
S8 Octasulfur 9 E2 56 43 -13 1.291
S8 Octasulfur 11 E3 248 183 -65 1.353
N2O3 Dinitrogen trioxide 6 A' 241 387 146 0.623
N2O3 Dinitrogen trioxide 7 A' 205 300 95 0.684
CuF Copper monofluoride 1 Σ 623 518 -105 1.202
N2O3 Dinitrogen trioxide 9 A" 63 110 47 0.572
SCl2 Sulfur dichloride 1 A1 525 419 -106 1.252
SCl2 Sulfur dichloride 1 A1 525 419 -106 1.252
SCl2 Sulfur dichloride 1 A1 525 419 -106 1.252
SCl2 Sulfur dichloride 1 A1 525 419 -106 1.252
SCl2 Sulfur dichloride 2 A1 208 158 -50 1.319
SCl2 Sulfur dichloride 2 A1 208 158 -50 1.319
CuH Copper monohydride 1 Σ 1941 1509 -432 1.286
CuH Copper monohydride 1 Σ 1941 1509 -432 1.286
CuH Copper monohydride 1 Σ 1941 1509 -432 1.286
CuH Copper monohydride 1 Σ 1941 1509 -432 1.286
SCl2 Sulfur dichloride 2 A1 208 158 -50 1.319
SCl2 Sulfur dichloride 2 A1 208 158 -50 1.319
SCl2 Sulfur dichloride 3 B2 535 436 -99 1.228
SCl2 Sulfur dichloride 3 B2 535 436 -99 1.228
SCl2 Sulfur dichloride 3 B2 535 436 -99 1.228
SCl2 Sulfur dichloride 3 B2 535 436 -99 1.228
SiF silicon monofluoride 1 Σ 857 709 -148 1.210
P4 Phosphorus tetramer 2 E 361 254 -107 1.419
P4 Phosphorus tetramer 3 T2 467 337 -130 1.387
NCl nitrogen monochloride 1 Σ 828 20 -808 41.798
AlS Aluminum sulfide 1 Σ 617 381 -236 1.618
PS phosphorus sulfide 1 Σ 739 225 -514 3.285
S3- Sulfur trimer anion 3 B2 594 -336 -931 -1.766
S3 Sulfur trimer 1 A1 581 462 -119 1.257
AlCl Aluminum monochloride 1 Σ 482 378 -104 1.275
S3 Sulfur trimer 2 A1 281 196 -85 1.436
S3 Sulfur trimer 3 B2 680 473 -207 1.436
P2H4 H2PPH2 6 A 437 363 -74 1.203
Fe(CO)5 Iron pentacarbonyl 3 A1' 443 340 -103 1.303
Fe(CO)5 Iron pentacarbonyl 4 A1' 413 214 -200 1.935
H2S2 HSSH 3 A 515 408 -106 1.260
H2S2 HSSH 4 A 417 306 -111 1.364
SiH3Cl chlorosilane 3 A1 551 445 -106 1.238
PO2 Phosphorus dioxide 1 A1 1076 817 -259 1.317
PO2 Phosphorus dioxide 2 A1 397 311 -86 1.277
PO2 Phosphorus dioxide 3 B2 1328 866 -462 1.533
SiH- silicon monohydride anion 1 Σ 2175 1658 -517 1.312
SiH- silicon monohydride anion 1 Σ 2175 1658 -517 1.312
SiH- silicon monohydride anion 1 Σ 2175 1658 -517 1.312
SiH- silicon monohydride anion 1 Σ 2175 1658 -517 1.312
CaOH Calcium monohydroxide 2 Σ 353 567 214 0.622
C4 Carbon tetramer 4 Πg 323 479 156 0.674
P4 Phosphorus tetramer 1 A1 601 460 -141 1.306
ND3 Ammonia-d3 2 A1 748 402 -346 1.859
SiCl2 Dichlorosilylene 1 A1 522 428 -94 1.219
SiCl2 Dichlorosilylene 3 B2 509 421 -88 1.210
BeCl beryllium chloride 1 Σ 847 692 -154 1.223
AlF Aluminum monofluoride 1 Σ 802 668 -134 1.201
SiCl Clorosilylidyne 1 Σ 536 410 -126 1.307
NBr nitrogen monobromide 1 Σ 692 16 -676 44.153
ZnH2 Zinc hydride 3 Πu 633 511 -121 1.237
BF Boron monofluoride 1 Σ 1402 1095 -307 1.281
AlO Aluminum monoxide 1 Σ 979 642 -337 1.525
F3PO Phosphoryl fluoride 1 A1 1417 1024 -393 1.384
F3PO Phosphoryl fluoride 2 A1 873 694 -179 1.258
F3PO Phosphoryl fluoride 3 A1 472 372 -100 1.268
F3PO Phosphoryl fluoride 5 E 482 348 -134 1.384
F3PO Phosphoryl fluoride 6 E 336 250 -86 1.342
AlFCl2 Aluminum dichloride fluoride 2 A1 450 366 -84 1.230
SF5Cl sulfur chloropentafluoride 4 A1 402 304 -98 1.321
SF5Cl sulfur chloropentafluoride 5 B1 625 348 -277 1.796
SF5Cl sulfur chloropentafluoride 7 B2 505 243 -262 2.080
SF5Cl sulfur chloropentafluoride 9 E 579 408 -171 1.419
SF5Cl sulfur chloropentafluoride 10 E 441 302 -139 1.462
SF5Cl sulfur chloropentafluoride 11 E 397 185 -212 2.147
SF2 sulfur difluoride 2 A1 355 289 -66 1.227
CaCl calcium monochloride 1 Σ 368 290 -77 1.267
AlF2Cl Aluminum chloride difluoride 3 A1 250 204 -46 1.228
AlF2Cl Aluminum chloride difluoride 6 B2 200 157 -43 1.272
PF phosphorus monofluoride 1 Σ 847 693 -153 1.221
PF+ phosphorus monofluoride cation 1 Σ 1053 838 -215 1.257
NF nitrogen fluoride 1 Σ 1141 926 -216 1.233
PCl phosphorus chloride 1 Σ 577 376 -201 1.533
H3O+ hydronium 2 A1 954 634 -320 1.505
SF5Cl sulfur chloropentafluoride 2 A1 707 571 -136 1.238
SF5Cl sulfur chloropentafluoride 3 A1 602 465 -137 1.296
BBr Boron monobromide 1 Σ 684 515 -169 1.328
BCl boron monochloride 1 Σ 840 618 -222 1.360
ClO Monochlorine monoxide 1 Σ 854 1 -852 642.812
ClO Monochlorine monoxide 1 Σ 854 1 -852 642.812
ClO Monochlorine monoxide 1 Σ 854 1 -852 642.812
ClO Monochlorine monoxide 1 Σ 854 1 -852 642.812
SCl sulfur monochloride 1 Σ 575 30 -544 18.977
SCl sulfur monochloride 1 Σ 575 30 -544 18.977
SCl sulfur monochloride 1 Σ 575 30 -544 18.977
SCl sulfur monochloride 1 Σ 575 30 -544 18.977
BrO Bromine monoxide 1 Σ 726 1 -725 691.723
SCN thiocyanato radical 2 Σ 762 624 -138 1.221
GaCl Gallium monochloride 1 Σ 365 293 -72 1.247
CHBr bromomethylene 3 A' 676 522 -154 1.296
CHBr bromomethylene 3 A' 733 611 -122 1.200
PO Phosphorus monoxide 1 Σ 1233 631 -602 1.955
PO Phosphorus monoxide 1 Σ 1233 631 -602 1.955
PO Phosphorus monoxide 1 Σ 1233 631 -602 1.955
PO Phosphorus monoxide 1 Σ 1233 631 -602 1.955
HS2 Thiosulfeno radical 3 A' 596 317 -279 1.881
ClONO2 Chlorine nitrate 1 A' 1737 1429 -308 1.215
ClONO2 Chlorine nitrate 9 A" 124 85 -39 1.456
SSO Disulfur monoxide 1 A' 1166 897 -270 1.301
SSO Disulfur monoxide 2 A' 679 503 -176 1.351
SSO Disulfur monoxide 3 A' 380 290 -90 1.309
S2 Sulfur diatomic 1 Σg 726 597 -129 1.215
AlN Aluminum nitride 1 Σ 747 542 -205 1.377
PN+ phosphorus nitride cation 1 Σ 1200 997 -203 1.204
Al2 Aluminum diatomic 1 Σg 286 227 -58 1.257
H2POH Phosphinous acid 9 A" 375 249 -126 1.508
OBrO OBrO 1 A1 799 561 -238 1.424
OBrO OBrO 2 A1 312 221 -91 1.412
OBrO OBrO 3 B2 849 680 -169 1.249
ONONO Nitrosyl nitrite 9 B2 380 651 271 0.584
NCO isocyanato radical 1 Σ 1921 1574 -347 1.220
NCO isocyanato radical 2 Σ 1267 1034 -233 1.225
GeH2 germylene 1 A1 1856 939 -917 1.976
GeH2 germylene 2 A1 916 1778 862 0.515
Mg2 Magnesium diatomic 1 Σg 51 2 -49 23.123
HNB hydrogen nitrogen boron 3 Π 433 639 207 0.677
H2OH2O water dimer 8 A' 103 183 80 0.563
H2OH2O water dimer 8 A' 103 183 80 0.563
H2OH2O water dimer 11 A" 108 174 66 0.620
H2OH2O water dimer 11 A" 108 174 66 0.620
F3- trifluoride anion 2 Σu 550 227 -323 2.420
ZnCH3 Zinc monomethyl 6 E 315 599 284 0.526
NNS Nitrogen sulfide 2 Σ 752 341 -411 2.205