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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/CEP-121G
Calculated values were scaled by 0.9125.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 166 53 0.681
CH3COOH Acetic acid 11 A' 657 546 -111 1.203
CH3OH Methyl alcohol 12 A" 200 303 103 0.660
CH3OH Methyl alcohol 12 A" 200 303 103 0.660
CH3OH Methyl alcohol 12 A" 200 303 103 0.660
CH3OH Methyl alcohol 12 A" 200 303 103 0.660
CH3COCH3 Acetone 12 A2 77 20 -57 3.906
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 649 -357 1.551
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 270 -112 1.413
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 230 -78 1.341
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 229 -104 1.452
C2H6O2S Dimethyl sulfone 6 A1 1013 668 -345 1.517
C2H6O2S Dimethyl sulfone 7 A1 703 527 -176 1.333
C2H6O2S Dimethyl sulfone 8 A1 496 270 -226 1.836
C2H6O2S Dimethyl sulfone 9 A1 294 209 -85 1.408
C2H6O2S Dimethyl sulfone 13 A2 326 208 -118 1.570
C2H6O2S Dimethyl sulfone 17 B1 1269 1054 -215 1.204
C2H6O2S Dimethyl sulfone 18 B1 986 707 -279 1.394
C2H6O2S Dimethyl sulfone 19 B1 396 243 -153 1.630
C2H6O2S Dimethyl sulfone 20 B1 262 154 -108 1.703
C2H6O2S Dimethyl sulfone 27 B2 465 274 -191 1.694
HCN+ hydrogen cyanide cation 2 Σ 1800 1244 -556 1.446
CHONH2 formamide 12 A" 289 494 206 0.584
HNCO Isocyanic acid 4 A' 777 600 -177 1.294
HNCO Isocyanic acid 5 A' 577 255 -322 2.264
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 216 -60 1.275
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 217 -59 1.269
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 216 -60 1.275
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 217 -59 1.269
CBr2F2 Methane, dibromodifluoro- 3 A1 140 316 176 0.444
N(CH3)3 Trimethylamine 22 E 281 230 -51 1.223
C3F8 perfluoropropane 13 A2 276 213 -63 1.294
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 523 -109 1.209
CH3COOCH3 methyl acetate 17 A' 303 252 -51 1.200
CH3COOCH3 methyl acetate 27 A" 110 82 -28 1.338
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 95 -23 1.244
C6H4O2 parabenzoquinone 17 B2g 241 197 -44 1.224
C3H6O 2-Propen-1-ol 24 A 188 99 -89 1.907
C5H12 Pentane 23 A2 131 95 -36 1.384
C4H8O Furan, tetrahydro- 17 A 286 221 -65 1.292
C3H6O3 1,3,5-Trioxane 20 E 307 239 -68 1.285
C4H9N Pyrrolidine 19 A' 299 239 -60 1.251
C3H6O3 1,3,5-Trioxane 7 A1 476 373 -103 1.276
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 148 -45 1.304
C4H9N Pyrrolidine 36 A" 65 23 -42 2.804
C4H8O2 1,4-Dioxane 19 Au 288 224 -64 1.284
CH3NHCH3 Dimethylamine 24 A" 257 196 -61 1.311
C5H8 Cyclopentene 18 A' 254 122 -132 2.081
C4H8 cyclobutane 6 A1 199 154 -45 1.291
N2H4 Hydrazine 12 B 966 764 -202 1.265
C2H4O3 trioxolane124 21 B 193 153 -40 1.262
C2H2N4 sym-tetrazine 18 B3u 254 383 129 0.664
OCS Carbonyl sulfide 2 Σ 859 700 -159 1.227
C4H2 Diacetylene 8 Πu 630 1027 397 0.614
C4H2 Diacetylene 7 Πg 482 744 262 0.648
C4H2 Diacetylene 6 Πg 627 1433 806 0.437
C4H6O2 2,3-Butanedione 21 Bg 240 103 -137 2.329
C4H6O2 2,3-Butanedione 16 Au 48 39 -9 1.230
C3H6O Oxetane 23 B2 1228 997 -231 1.231
C3O2 Carbon suboxide 7 Πu 61 169 108 0.360
C6H4 Benzyne 24 B2 472 385 -87 1.227
C2H3NO3 Oxamic acid 15 A' 328 262 -66 1.254
C2H3NO3 Oxamic acid 16 A" 984 808 -176 1.217
C2H3NO3 Oxamic acid 17 A" 815 643 -172 1.268
C2H3NO3 Oxamic acid 18 A" 745 591 -154 1.261
C2H3NO3 Oxamic acid 21 A" 162 47 -115 3.417
HCNO fulminic acid 3 Σ 1254 853 -401 1.470
HCNO fulminic acid 5 Π 224 442 218 0.507
C2H3NO3 Oxamic acid 3 A' 2600 3474 874 0.748
C5H8 1,4-Pentadiene 16 A 137 287 150 0.477
C5H8 1,4-Pentadiene 17 A 102 84 -18 1.212
C6H10 1,5-Hexadiene 14 Ag 351 257 -94 1.367
C6H10 1,5-Hexadiene 29 Bg 264 151 -113 1.753
COBr2 Carbonic dibromide 4 B1 757 491 -266 1.542
COBr2 Carbonic dibromide 6 B2 512 348 -164 1.471
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 182 -45 1.250
CH3SSCH3 Disulfide, dimethyl 13 A 117 73 -44 1.612
CH3SSCH3 Disulfide, dimethyl 23 B 274 222 -52 1.234
CO+ carbon monoxide cation 1 Σ 2214 1781 -433 1.243
CO+ carbon monoxide cation 1 Σ 2214 1781 -433 1.243
CO+ carbon monoxide cation 1 Σ 2214 1781 -433 1.243
CO+ carbon monoxide cation 1 Σ 2214 1781 -433 1.243
CH2D2 methane-d2 6 B1 3013 2202 -811 1.368
CH2D2 methane-d2 8 B2 2234 2975 741 0.751
C2F2 difluoroacetylene 4 Πg 270 460 190 0.587
C4H6O Cyclobutanone 12 A2 1163 967 -196 1.203
CH3SiH3 methyl silane 6 A2 187 132 -55 1.414
HCCCN Cyanoacetylene 5 Π 663 951 288 0.697
C4N2 2-Butynedinitrile 3 Σg 692 571 -121 1.212
C4H6O Cyclobutanone 13 A2 909 691 -218 1.316
ZnS Zinc sulfide 1 Σ 459 379 -80 1.210
CuO Copper Monoxide 1 Σ 640 482 -158 1.328
GeH3CH3 methyl germane 6 A2 157 111 -46 1.416
SiF2 Silicon difluoride 2 A1 278 210 -68 1.326
SiF2 Silicon difluoride 3 B2 870 694 -177 1.255
SiF2 Silicon difluoride 1 A1 855 700 -155 1.221
LiOH lithium hydroxide 3 Π 257 490 233 0.524
MgO magnesium oxide 1 Σ 785 553 -232 1.419
CaO Calcium monoxide 1 Σ 732 459 -273 1.594
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 365 -91 1.250
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 364 -92 1.251
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 365 -91 1.250
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 364 -92 1.251
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 119 -52 1.443
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 118 -53 1.446
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 119 -52 1.443
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 118 -53 1.446
OCSe Carbonyl selenide 2 Σ 644 497 -146 1.294
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.677
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.677
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.677
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.677
GeO2 Germanium dioxide 2 Σu 1062 852 -210 1.246
Si2H6 disilane 4 A1u 131 105 -26 1.247
C2H5 Ethyl radical 9 A' 528 404 -124 1.306
CN Cyano radical 1 Σ 2069 1497 -572 1.382
CH3 Methyl radical 2 A2" 606 427 -179 1.419
CH3 Methyl radical 2 A2" 606 427 -179 1.419
CH3 Methyl radical 2 A2" 606 427 -179 1.419
CH3 Methyl radical 2 A2" 606 427 -179 1.419
C2H Ethynyl radical 2 Σ 1841 1532 -309 1.202
C2H+ Ethynyl cation 2 Σ 1832 1501 -331 1.221
C2H+ Ethynyl cation 3 Π 550 842 292 0.653
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 94 -264 3.792
SF6 Sulfur Hexafluoride 1 A1g 774 592 -181 1.306
SF6 Sulfur Hexafluoride 4 T1u 616 419 -197 1.470
SF6 Sulfur Hexafluoride 5 T2g 525 349 -176 1.503
SF6 Sulfur Hexafluoride 6 T2u 347 243 -104 1.430
C4H9N Cyclobutylamine 21 A' 174 127 -47 1.374
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 860 -276 1.322
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 136 -128 1.942
SO2F2 Sulfuryl fluoride 1 A1 1269 759 -510 1.672
SO2F2 Sulfuryl fluoride 2 A1 848 563 -285 1.507
SO2F2 Sulfuryl fluoride 3 A1 544 331 -213 1.646
SO2F2 Sulfuryl fluoride 4 A1 385 239 -146 1.608
SO2F2 Sulfuryl fluoride 5 A2 388 228 -160 1.704
SO2F2 Sulfuryl fluoride 7 B1 539 294 -245 1.835
SO2F2 Sulfuryl fluoride 8 B2 1502 662 -840 2.269
SO2F2 Sulfuryl fluoride 9 B2 553 318 -235 1.739
OH- hydroxide anion 1 Σ 3738 3325 -414 1.124
CF Fluoromethylidyne 1 Σ 1308 1059 -249 1.235
CCl carbon monochloride 1 Σ 877 681 -196 1.287
SiH2Cl2 dichlorosilane 3 A1 527 433 -94 1.216
SiH2Cl2 dichlorosilane 4 A1 188 154 -34 1.217
SiH2Cl2 dichlorosilane 9 B2 590 487 -103 1.211
CH2OH Hydroxymethyl radical 9 A 234 353 119 0.662
SeS- selenium monosulfide anion 1 Σ 469 285 -184 1.643
AlCl3 Aluminum trichloride 4 E' 150 123 -27 1.216
KCl Potassium Chloride 1 Σ 281 223 -58 1.262
LiCl lithium chloride 1 Σ 643 534 -109 1.204
LiBr Lithium Bromide 1 Σ 563 461 -102 1.221
SiO2 silicon dioxide 2 Σu 1416 1162 -255 1.219
NaCl Sodium Chloride 1 Σ 365 300 -65 1.217
NaBr Sodium Bromide 1 Σ 302 240 -62 1.258
SO2 Sulfur dioxide 1 A1 1151 917 -235 1.256
SO2 Sulfur dioxide 2 A1 518 410 -108 1.264
SO2 Sulfur dioxide 3 B2 1362 986 -376 1.382
SO3 Sulfur trioxide 1 A1' 1065 695 -370 1.533
SO3 Sulfur trioxide 2 A2" 498 261 -237 1.909
SO3 Sulfur trioxide 3 E' 1391 773 -618 1.799
SO3 Sulfur trioxide 4 E' 530 300 -230 1.764
KH Potassium hydride 1 Σ 984 808 -175 1.217
PCl3 Phosphorus trichloride 2 A1 252 209 -43 1.205
PCl3 Phosphorus trichloride 4 E 198 152 -46 1.306
ClFO3 Perchloryl fluoride 3 A1 549 62 -487 8.796
ClFO3 Perchloryl fluoride 4 E 1315 105 -1210 12.580
ClFO3 Perchloryl fluoride 5 E 589 51 -538 11.478
ClFO3 Perchloryl fluoride 6 E 405 31 -374 13.055
PF5 Phosphorus pentafluoride 1 A1' 816 633 -183 1.289
KBr Potassium Bromide 1 Σ 213 163 -50 1.308
CuCl Copper monochloride 1 Σ 418 328 -90 1.274
PF5 Phosphorus pentafluoride 4 A2" 575 439 -136 1.310
PF5 Phosphorus pentafluoride 6 E' 533 405 -128 1.315
PF5 Phosphorus pentafluoride 7 E' 174 121 -53 1.434
PF5 Phosphorus pentafluoride 8 E" 520 385 -135 1.350
NH3 Ammonia 2 A1 950 656 -294 1.447
HN3 hydrogen azide 4 A' 1151 908 -242 1.267
HN3 hydrogen azide 5 A' 534 445 -89 1.200
HN3 hydrogen azide 6 A" 607 479 -128 1.267
H2SO4 Sulfuric acid 3 A 1136 739 -396 1.536
H2SO4 Sulfuric acid 4 A 831 551 -280 1.509
H2SO4 Sulfuric acid 5 A 548 350 -198 1.566
H2SO4 Sulfuric acid 6 A 422 306 -115 1.377
C2Cl2+ dichloroacetylene cation 4 Πg 318 220 -97 1.442
C2Cl2+ dichloroacetylene cation 5 Πu 233 170 -63 1.371
HClO4 perchloric acid 3 A' 1180 699 -481 1.689
HClO4 perchloric acid 4 A' 1038 182 -856 5.700
HClO4 perchloric acid 5 A' 711 139 -572 5.101
HClO4 perchloric acid 6 A' 569 94 -475 6.052
HClO4 perchloric acid 7 A' 548 65 -483 8.392
HClO4 perchloric acid 8 A' 405 36 -369 11.357
HClO4 perchloric acid 9 A" 1242 209 -1033 5.950
HClO4 perchloric acid 10 A" 576 203 -373 2.841
HClO4 perchloric acid 11 A" 408 44 -364 9.242
HClO4 perchloric acid 12 A" 191 -39 -230 -4.842
ClFO3 Perchloryl fluoride 1 A1 1061 767 -294 1.383
ClFO3 Perchloryl fluoride 2 A1 715 73 -642 9.749
H2SO4 Sulfuric acid 7 A 379 234 -145 1.619
H2SO4 Sulfuric acid 10 B 1452 1186 -266 1.224
H2SO4 Sulfuric acid 11 B 1157 751 -406 1.540
H2SO4 Sulfuric acid 12 B 882 683 -198 1.290
H2SO4 Sulfuric acid 13 B 558 318 -240 1.753
H2SO4 Sulfuric acid 14 B 506 312 -194 1.621
H2SO4 Sulfuric acid 15 B 288 236 -51 1.217
SOCl2 thionyl chloride 1 A' 1251 698 -553 1.793
SOCl2 thionyl chloride 2 A' 492 410 -82 1.201
SOCl2 thionyl chloride 3 A' 344 267 -77 1.290
SOCl2 thionyl chloride 4 A' 194 158 -36 1.228
SOCl2 thionyl chloride 6 A" 284 220 -64 1.290
MgF2 Magnesium fluoride 3 Πu 165 125 -40 1.325
F2SO Thionyl Fluoride 1 A' 1335 825 -510 1.618
F2SO Thionyl Fluoride 3 A' 530 382 -148 1.388
F2SO Thionyl Fluoride 4 A' 378 281 -97 1.343
F2SO Thionyl Fluoride 6 A" 393 277 -116 1.417
FOOF Perfluoroperoxide 1 A 1210 999 -211 1.211
FOOF Perfluoroperoxide 2 A 630 960 330 0.657
FOOF Perfluoroperoxide 5 B 614 977 363 0.629
KF Potassium Fluoride 1 Σ 428 342 -86 1.250
H2O2 Hydrogen peroxide 4 A 371 119 -252 3.107
MgCl2 Magnesium dichloride 1 Σg 320 267 -53 1.200
BeF2 Beryllium fluoride 1 Σg 769 627 -143 1.228
PF3 Phosphorus trifluoride 1 A1 892 742 -150 1.202
PF3 Phosphorus trifluoride 2 A1 487 377 -110 1.292
PF3 Phosphorus trifluoride 4 E 344 277 -67 1.240
SF4 Sulfur tetrafluoride 1 A1 892 743 -149 1.200
SF4 Sulfur tetrafluoride 3 A1 532 397 -135 1.341
SF4 Sulfur tetrafluoride 4 A1 228 135 -93 1.690
SF4 Sulfur tetrafluoride 7 B1 353 288 -65 1.226
GeCl Germanium monochloride 1 Σ 408 315 -92 1.293
N2O Nitrous oxide 2 Σ 1285 854 -431 1.504
N2O Nitrous oxide 3 Π 589 392 -197 1.504
SiF4 Silicon tetrafluoride 1 A1 800 640 -160 1.249
SiF4 Silicon tetrafluoride 2 E 268 206 -62 1.300
SiF4 Silicon tetrafluoride 4 T2 389 311 -78 1.252
BrF5 bromine pentafluoride 6 B2 281 202 -79 1.390
BrF5 bromine pentafluoride 8 E 415 337 -78 1.231
BrF5 bromine pentafluoride 9 E 237 197 -40 1.205
ClF3 Chlorine trifluoride 3 A1 328 264 -64 1.244
ClF3 Chlorine trifluoride 4 B1 328 255 -73 1.287
ClF3 Chlorine trifluoride 6 B2 442 348 -94 1.269
HSO3F Fluorosulfonic acid 2 A 1486 1169 -317 1.271
HSO3F Fluorosulfonic acid 3 A 1243 746 -497 1.666
HSO3F Fluorosulfonic acid 4 A 1150 733 -417 1.568
HSO3F Fluorosulfonic acid 5 A 896 670 -226 1.337
HSO3F Fluorosulfonic acid 6 A 823 555 -268 1.482
HSO3F Fluorosulfonic acid 7 A 562 342 -220 1.643
HSO3F Fluorosulfonic acid 8 A 551 322 -229 1.709
HSO3F Fluorosulfonic acid 9 A 518 311 -207 1.665
HSO3F Fluorosulfonic acid 10 A 409 287 -122 1.425
HSO3F Fluorosulfonic acid 11 A 390 239 -151 1.630
HSO3F Fluorosulfonic acid 12 A 266 209 -57 1.271
FNO3 Fluorine nitrate 9 A" 152 99 -53 1.530
Cl3PO Phosphoryl chloride 1 A1 1322 880 -442 1.502
Cl3PO Phosphoryl chloride 2 A1 481 386 -95 1.247
Cl3PO Phosphoryl chloride 3 A1 266 203 -63 1.308
Cl3PO Phosphoryl chloride 5 E 333 246 -87 1.355
Cl3PO Phosphoryl chloride 6 E 187 142 -45 1.312
SO2Cl2 Sulfuryl chloride 1 A1 1205 570 -635 2.113
SO2Cl2 Sulfuryl chloride 2 A1 577 415 -162 1.390
SO2Cl2 Sulfuryl chloride 3 A1 408 254 -154 1.603
SO2Cl2 Sulfuryl chloride 4 A1 218 153 -65 1.428
SO2Cl2 Sulfuryl chloride 5 A2 282 183 -99 1.543
SO2Cl2 Sulfuryl chloride 6 B1 586 474 -112 1.235
SO2Cl2 Sulfuryl chloride 7 B1 388 246 -142 1.575
SO2Cl2 Sulfuryl chloride 8 B2 1434 636 -798 2.255
SO2Cl2 Sulfuryl chloride 9 B2 362 231 -131 1.564
N2O3 Dinitrogen trioxide 6 A' 241 406 165 0.594
N2O3 Dinitrogen trioxide 7 A' 205 314 109 0.652
N2O3 Dinitrogen trioxide 9 A" 63 100 37 0.633
S2Cl2 Disulfur dichloride 3 A 202 154 -48 1.309
S2Cl2 Disulfur dichloride 4 A 95 67 -28 1.427
S2Cl2 Disulfur dichloride 6 B 244 194 -50 1.259
SiHCl3 Trichlorosilane 2 A1 499 407 -92 1.225
SiHCl3 Trichlorosilane 3 A1 254 207 -47 1.226
SiHCl3 Trichlorosilane 6 E 176 144 -32 1.224
GeS2 Germanium disulfide 1 Σg 475 392 -83 1.212
GeS2 Germanium disulfide 2 Σu 653 508 -145 1.285
NaK Sodium Potassium 1 Σ 124 101 -23 1.233
Li2O dilithium oxide 3 Πu 112 180 68 0.621
FO Oxygen monofluoride 1 Σ 1053 2 -1051 661.425
S8 Octasulfur 2 A1 218 174 -44 1.255
SiCl4 Silane, tetrachloro- 1 A1 424 340 -84 1.247
SiCl4 Silane, tetrachloro- 2 E 150 119 -31 1.259
S8 Octasulfur 6 E1 191 156 -35 1.226
SiCl4 Silane, tetrachloro- 4 T2 221 180 -41 1.225
PCl5 Phosphorus pentachloride 1 A1' 395 315 -80 1.253
S8 Octasulfur 11 E3 248 196 -52 1.264
N2O4 Dinitrogen tetroxide 3 Ag 265 397 132 0.668
N2O4 Dinitrogen tetroxide 4 Au 82 39 -43 2.084
PCl5 Phosphorus pentachloride 2 A1' 370 243 -127 1.522
PCl5 Phosphorus pentachloride 3 A2" 465 379 -86 1.228
PCl5 Phosphorus pentachloride 4 A2" 299 234 -65 1.276
PCl5 Phosphorus pentachloride 5 E' 592 489 -103 1.212
PCl5 Phosphorus pentachloride 6 E' 273 206 -67 1.324
PCl5 Phosphorus pentachloride 7 E' 100 70 -30 1.423
PCl5 Phosphorus pentachloride 8 E" 261 199 -62 1.309
Cu2 Copper dimer 1 Σg 265 179 -86 1.481
AlS Aluminum sulfide 1 Σ 617 382 -235 1.616
CP Carbon monophosphide 1 Σ 1240 820 -420 1.512
OClO Chlorine dioxide 1 A1 946 627 -319 1.508
OClO Chlorine dioxide 2 A1 448 263 -185 1.701
OClO Chlorine dioxide 3 B2 1110 807 -303 1.376
GeCl2 Germanium dichloride 1 A1 409 333 -76 1.227
NO Nitric oxide 1 Σ 1904 1064 -840 1.790
MgS magnesium sulfide 1 Σ 529 422 -107 1.253
NS Mononitrogen monosulfide 1 Σ 1219 406 -813 3.001
C3 carbon trimer 3 Πu 63 373 309 0.170
C3 carbon trimer 3 Πu 63 373 309 0.170
C3 carbon trimer 3 Πu 63 373 309 0.170
C3 carbon trimer 3 Πu 63 373 309 0.170
MgOH magnesium hydroxide 3 Π 188 484 296 0.388
PO2 Phosphorus dioxide 1 A1 1076 791 -285 1.360
PO2 Phosphorus dioxide 2 A1 397 303 -94 1.311
PO2 Phosphorus dioxide 3 B2 1328 869 -459 1.528
CaOH Calcium monohydroxide 2 Σ 353 510 157 0.693
C4 Carbon tetramer 4 Πg 323 481 158 0.672
P4 Phosphorus tetramer 2 E 361 293 -68 1.230
CuF Copper monofluoride 1 Σ 623 501 -122 1.244
NCl nitrogen monochloride 1 Σ 828 12 -816 69.805
PS phosphorus sulfide 1 Σ 739 344 -395 2.147
CuH Copper monohydride 1 Σ 1941 1514 -427 1.282
CuH Copper monohydride 1 Σ 1941 1514 -427 1.282
CuH Copper monohydride 1 Σ 1941 1514 -427 1.282
CuH Copper monohydride 1 Σ 1941 1514 -427 1.282
S3- Sulfur trimer anion 3 B2 594 -217 -811 -2.737
S3 Sulfur trimer 2 A1 281 206 -75 1.362
S3 Sulfur trimer 3 B2 680 528 -152 1.288
AlCl Aluminum monochloride 1 Σ 482 356 -125 1.352
SCl2 Sulfur dichloride 2 A1 208 166 -42 1.250
SCl2 Sulfur dichloride 2 A1 208 166 -42 1.250
SCl2 Sulfur dichloride 2 A1 208 166 -42 1.250
SCl2 Sulfur dichloride 2 A1 208 166 -42 1.250
Fe(CO)5 Iron pentacarbonyl 3 A1' 443 349 -93 1.267
Fe(CO)5 Iron pentacarbonyl 4 A1' 413 204 -209 2.022
Fe(CO)5 Iron pentacarbonyl 7 A2" 619 506 -113 1.224
Fe(CO)5 Iron pentacarbonyl 8 A2" 429 269 -160 1.593
Fe(CO)5 Iron pentacarbonyl 11 E' 645 519 -126 1.242
Fe(CO)5 Iron pentacarbonyl 12 E' 543 408 -134 1.329
Fe(CO)5 Iron pentacarbonyl 13 E' 474 351 -123 1.351
Fe(CO)5 Iron pentacarbonyl 14 E' 105 85 -20 1.240
Fe(CO)5 Iron pentacarbonyl 15 E' 74 -35 -110 -2.107
Fe(CO)5 Iron pentacarbonyl 17 E" 375 264 -111 1.420
H2S2 HSSH 4 A 417 322 -95 1.295
SiH3Cl chlorosilane 3 A1 551 443 -108 1.244
F3PO Phosphoryl fluoride 1 A1 1417 1019 -398 1.391
F3PO Phosphoryl fluoride 2 A1 873 662 -211 1.318
F3PO Phosphoryl fluoride 3 A1 472 360 -112 1.312
F3PO Phosphoryl fluoride 4 E 991 809 -182 1.225
F3PO Phosphoryl fluoride 5 E 482 341 -141 1.415
F3PO Phosphoryl fluoride 6 E 336 242 -94 1.388
AlFCl2 Aluminum dichloride fluoride 2 A1 450 359 -91 1.252
SiH3F monofluorosilane 3 A1 872 710 -162 1.229
BeCl beryllium chloride 1 Σ 847 696 -151 1.216
SiCl2 Dichlorosilylene 1 A1 522 417 -104 1.250
SiCl2 Dichlorosilylene 2 A1 201 160 -40 1.251
SiCl2 Dichlorosilylene 3 B2 509 412 -97 1.236
AlF Aluminum monofluoride 1 Σ 802 636 -166 1.261
SiCl Clorosilylidyne 1 Σ 536 401 -135 1.336
NBr nitrogen monobromide 1 Σ 692 9 -683 80.150
BF Boron monofluoride 1 Σ 1402 1114 -288 1.259
AlO Aluminum monoxide 1 Σ 979 631 -348 1.552
SiH- silicon monohydride anion 1 Σ 2175 1599 -576 1.360
SiH- silicon monohydride anion 1 Σ 2175 1599 -576 1.360
SiH- silicon monohydride anion 1 Σ 2175 1599 -576 1.360
SiH- silicon monohydride anion 1 Σ 2175 1599 -576 1.360
SF5Cl sulfur chloropentafluoride 2 A1 707 568 -139 1.244
SF5Cl sulfur chloropentafluoride 3 A1 602 456 -146 1.319
SF5Cl sulfur chloropentafluoride 4 A1 402 321 -81 1.253
SF5Cl sulfur chloropentafluoride 5 B1 625 338 -287 1.849
SF5Cl sulfur chloropentafluoride 7 B2 505 248 -257 2.036
SF5Cl sulfur chloropentafluoride 9 E 579 397 -182 1.457
SF5Cl sulfur chloropentafluoride 10 E 441 300 -141 1.470
SF5Cl sulfur chloropentafluoride 11 E 397 189 -208 2.105
SF2 sulfur difluoride 2 A1 355 283 -72 1.256
MgCl magnesium monochloride 1 Σ 462 367 -95 1.260
ND3 Ammonia-d3 2 A1 748 502 -246 1.490
CaCl calcium monochloride 1 Σ 368 287 -81 1.282
AlF2Cl Aluminum chloride difluoride 3 A1 250 205 -45 1.220
AlF2Cl Aluminum chloride difluoride 6 B2 200 160 -40 1.248
PF phosphorus monofluoride 1 Σ 847 678 -168 1.248
PF+ phosphorus monofluoride cation 1 Σ 1053 796 -258 1.324
SiCl3 trichlorosilyl radical 1 A1 470 382 -88 1.231
H3O+ hydronium 2 A1 954 583 -371 1.637
PO Phosphorus monoxide 1 Σ 1233 598 -635 2.062
PO Phosphorus monoxide 1 Σ 1233 598 -635 2.062
PO Phosphorus monoxide 1 Σ 1233 598 -635 2.062
PO Phosphorus monoxide 1 Σ 1233 598 -635 2.062
BBr Boron monobromide 1 Σ 684 558 -127 1.227
BCl boron monochloride 1 Σ 840 654 -186 1.284
OBrO OBrO 1 A1 799 590 -210 1.356
OBrO OBrO 2 A1 312 225 -87 1.387
OBrO OBrO 3 B2 849 694 -155 1.223
ClONO2 Chlorine nitrate 9 A" 124 93 -31 1.336
AlN Aluminum nitride 1 Σ 747 525 -222 1.423
GeF Germanium monofluoride 1 Σ 666 551 -115 1.209
BrO Bromine monoxide 1 Σ 726 1 -725 515.663
SCN thiocyanato radical 2 Σ 762 624 -138 1.221
CHBr bromomethylene 3 A' 676 564 -113 1.200
Cl3- trichloride anion 2 Σu 327 240 -87 1.364
Al2 Aluminum diatomic 1 Σg 286 234 -52 1.224
SSO Disulfur monoxide 1 A' 1166 868 -298 1.344
SSO Disulfur monoxide 2 A' 679 559 -120 1.215
ZnCH3 Zinc monomethyl 6 E 315 599 284 0.526
HS2 Thiosulfeno radical 3 A' 596 419 -178 1.424
SSO Disulfur monoxide 3 A' 380 296 -84 1.283
ClO Monochlorine monoxide 1 Σ 854 1 -852 612.839
ClO Monochlorine monoxide 1 Σ 854 1 -852 612.839
ClO Monochlorine monoxide 1 Σ 854 1 -852 612.839
ClO Monochlorine monoxide 1 Σ 854 1 -852 612.839
SCl sulfur monochloride 1 Σ 575 314 -260 1.829
SCl sulfur monochloride 1 Σ 575 314 -260 1.829
SCl sulfur monochloride 1 Σ 575 314 -260 1.829
SCl sulfur monochloride 1 Σ 575 314 -260 1.829
ONONO Nitrosyl nitrite 9 B2 380 665 285 0.572
PCl phosphorus chloride 1 Σ 577 407 -170 1.419
PN+ phosphorus nitride cation 1 Σ 1200 192 -1008 6.257
H2POH Phosphinous acid 9 A" 375 249 -127 1.510
Mg2 Magnesium diatomic 1 Σg 51 3 -49 20.426
ClS2 Sulfur chloride 1 A' 662 416 -246 1.590
HNB hydrogen nitrogen boron 3 Π 433 635 203 0.681
NCO isocyanato radical 1 Σ 1921 1536 -385 1.251
NCO isocyanato radical 2 Σ 1267 1021 -245 1.240
GeH2 germylene 1 A1 1856 950 -906 1.954
GeH2 germylene 2 A1 916 1781 865 0.514
NNS Nitrogen sulfide 2 Σ 752 322 -430 2.335
H2OH2O water dimer 8 A' 103 186 83 0.554
H2OH2O water dimer 11 A" 108 175 67 0.617
F3- trifluoride anion 2 Σu 550 -59 -609 -9.258