return to home page

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 B3LYP/LANL2DZ
Calculated values were scaled by 0.9612.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 176 63 0.642
CH3CONH2 Acetamide 20 A 259 416 157 0.622
CH3COOH Acetic acid 11 A' 657 533 -124 1.233
CH3COOH Acetic acid 18 A" 93 71 -22 1.308
CH3OH Methyl alcohol 12 A" 200 317 117 0.632
CH3OH Methyl alcohol 12 A" 200 318 118 0.628
CH3OH Methyl alcohol 12 A" 200 317 117 0.632
CH3OH Methyl alcohol 12 A" 200 318 118 0.628
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 722 -284 1.392
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 553 -119 1.216
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 288 -94 1.326
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 232 -76 1.330
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 247 -86 1.349
C2H6O2S Dimethyl sulfone 6 A1 1013 752 -261 1.348
C2H6O2S Dimethyl sulfone 7 A1 703 535 -168 1.315
C2H6O2S Dimethyl sulfone 8 A1 496 315 -181 1.574
C2H6O2S Dimethyl sulfone 9 A1 294 206 -88 1.424
C2H6O2S Dimethyl sulfone 13 A2 326 219 -107 1.487
C2H6O2S Dimethyl sulfone 17 B1 1269 1035 -234 1.226
C2H6O2S Dimethyl sulfone 19 B1 396 258 -138 1.535
C2H6O2S Dimethyl sulfone 20 B1 262 167 -95 1.569
C2H6O2S Dimethyl sulfone 26 B2 771 617 -154 1.250
C2H6O2S Dimethyl sulfone 27 B2 465 306 -159 1.520
CH3NH2 methyl amine 9 A' 780 551 -229 1.417
CH3CH2NH2 Ethylamine 13 A' 773 599 -174 1.291
CHONH2 formamide 12 A" 289 513 225 0.562
HNCO Isocyanic acid 4 A' 777 563 -213 1.379
HNCO Isocyanic acid 5 A' 577 293 -285 1.972
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 214 -62 1.289
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 214 -62 1.289
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 214 -62 1.289
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 214 -62 1.289
N(CH3)3 Trimethylamine 7 A1 367 304 -63 1.206
N(CH3)3 Trimethylamine 22 E 281 231 -50 1.215
CF4 Carbon tetrafluoride 2 E 435 359 -76 1.213
C2F6 hexafluoroethane 4 A1u 68 50 -18 1.351
CH3NO2 Methane, nitro- 11 A" 1583 3079 1496 0.514
CBr2F2 Methane, dibromodifluoro- 3 A1 140 289 149 0.484
C3F8 perfluoropropane 13 A2 276 201 -75 1.372
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 517 -115 1.222
CHOCH(CH3)CH3 Propanal, 2-methyl- 32 A" 227 188 -39 1.207
CH3COOCH3 methyl acetate 26 A" 136 98 -38 1.381
CH3COOCH3 methyl acetate 27 A" 110 32 -78 3.472
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 94 -24 1.250
C3H6O 2-Propen-1-ol 22 A 377 314 -63 1.202
C3H6O 2-Propen-1-ol 24 A 188 103 -85 1.831
CH3OCHO methyl formate 12 A' 318 262 -56 1.214
CH3OCHO methyl formate 18 A" 130 85 -45 1.524
C5H12 Pentane 23 A2 131 99 -32 1.324
C4H8O Furan, tetrahydro- 17 A 286 236 -50 1.213
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 144 -49 1.338
CH3CH2CHO Propanal 24 A" 135 107 -28 1.264
C4H9N Pyrrolidine 19 A' 299 247 -52 1.213
C4H9N Pyrrolidine 36 A" 65 28 -37 2.288
C4H8O2 1,4-Dioxane 19 Au 288 219 -69 1.317
CH3NHCH3 Dimethylamine 24 A" 257 209 -48 1.231
C2Cl4 Tetrachloroethylene 4 Au 110 88 -22 1.246
C5H8 Cyclopentene 18 A' 254 113 -141 2.254
C4H8 cyclobutane 6 A1 199 143 -56 1.391
C2H4O3 trioxolane124 21 B 193 138 -55 1.394
N2H4 Hydrazine 6 A 780 607 -173 1.285
N2H4 Hydrazine 12 B 966 552 -414 1.749
C4H6O2 2,3-Butanedione 9 Ag 614 508 -106 1.210
C4H6O2 2,3-Butanedione 21 Bg 240 88 -152 2.726
Cl2CS Thiophosgene 5 B2 816 675 -141 1.210
C3H6O Oxetane 7 A1 1018 839 -179 1.214
C3H6O Oxetane 23 B2 1228 953 -275 1.288
C3O2 Carbon suboxide 7 Πu 61 130 69 0.469
C2H3NO3 Oxamic acid 21 A" 162 70 -92 2.299
C2H3NO3 Oxamic acid 18 A" 745 616 -129 1.210
C2H3NO3 Oxamic acid 17 A" 815 645 -170 1.263
C2H3NO3 Oxamic acid 16 A" 984 778 -206 1.264
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.282
C2H3NO3 Oxamic acid 12 A' 687 564 -123 1.217
C2H3NO3 Oxamic acid 3 A' 2600 3458 858 0.752
HCNO fulminic acid 5 Π 224 333 109 0.672
Zn(CH3)2 dimethyl zinc 11 E' 134 108 -26 1.238
C5H8 1,4-Pentadiene 16 A 137 286 149 0.480
C5H8 1,4-Pentadiene 17 A 102 83 -19 1.233
C6H10 1,5-Hexadiene 14 Ag 351 256 -95 1.372
C6H10 1,5-Hexadiene 29 Bg 264 175 -89 1.507
COBr2 Carbonic dibromide 4 B1 757 466 -291 1.626
COBr2 Carbonic dibromide 6 B2 512 316 -196 1.619
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 180 -47 1.259
CH3ONO Methyl nitrite 15 A" 186 150 -36 1.243
CH3SSCH3 Disulfide, dimethyl 10 A 509 391 -118 1.303
CH3SSCH3 Disulfide, dimethyl 11 A 240 190 -50 1.261
CH3SSCH3 Disulfide, dimethyl 13 A 117 71 -46 1.644
CH3SSCH3 Disulfide, dimethyl 23 B 274 216 -58 1.268
CH2D2 methane-d2 8 B2 2234 3045 811 0.734
CH2D2 methane-d2 6 B1 3013 2252 -761 1.338
CaO Calcium monoxide 1 Σ 732 550 -182 1.331
ZnS Zinc sulfide 1 Σ 459 377 -82 1.218
LiOH lithium hydroxide 3 Π 257 459 202 0.559
GeO2 Germanium dioxide 3 Πu 196 153 -43 1.280
C4H6O Cyclobutanone 20 B1 63 27 -36 2.370
C4H6O Cyclobutanone 13 A2 909 651 -258 1.396
C4H6O Cyclobutanone 12 A2 1163 929 -234 1.252
CCl2 dichloromethylene 2 A1 335 267 -68 1.256
CCl2 dichloromethylene 3 B2 758 596 -162 1.271
SiF2 Silicon difluoride 2 A1 278 212 -67 1.314
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.680
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.681
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.680
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.681
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 352 -104 1.294
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 352 -104 1.294
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 352 -104 1.294
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 352 -104 1.294
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 138 -33 1.243
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 138 -33 1.243
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 138 -33 1.243
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 138 -33 1.243
CF2 Difluoromethylene 2 A1 667 548 -119 1.217
C4H9N Cyclobutylamine 21 A' 174 122 -52 1.428
CH3OO methylperoxy radical 12 A" 170 109 -61 1.566
SF6 Sulfur Hexafluoride 1 A1g 774 543 -231 1.425
SF6 Sulfur Hexafluoride 2 Eg 642 520 -122 1.234
SF6 Sulfur Hexafluoride 3 T1u 948 756 -191 1.253
SF6 Sulfur Hexafluoride 4 T1u 616 373 -243 1.651
SF6 Sulfur Hexafluoride 5 T2g 525 323 -202 1.627
SF6 Sulfur Hexafluoride 6 T2u 347 213 -134 1.632
SO2F2 Sulfuryl fluoride 9 B2 553 320 -233 1.726
SO2F2 Sulfuryl fluoride 8 B2 1502 964 -538 1.558
SO2F2 Sulfuryl fluoride 7 B1 539 299 -240 1.805
SO2F2 Sulfuryl fluoride 6 B1 885 637 -248 1.390
SO2F2 Sulfuryl fluoride 5 A2 388 219 -169 1.768
SO2F2 Sulfuryl fluoride 4 A1 385 223 -162 1.730
SO2F2 Sulfuryl fluoride 3 A1 544 326 -218 1.671
SO2F2 Sulfuryl fluoride 2 A1 848 601 -247 1.411
SO2F2 Sulfuryl fluoride 1 A1 1269 857 -412 1.480
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 106 -252 3.364
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 154 -110 1.711
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 866 -270 1.312
OH- hydroxide anion 1 Σ 3738 3206 -533 1.166
NF2 Difluoroamino radical 2 A1 573 463 -110 1.237
CF Fluoromethylidyne 1 Σ 1308 1058 -250 1.236
CCl carbon monochloride 1 Σ 877 680 -197 1.290
SiH2Cl2 dichlorosilane 3 A1 527 436 -91 1.210
SiH2Cl2 dichlorosilane 4 A1 188 156 -32 1.207
SiH2Cl2 dichlorosilane 9 B2 590 490 -100 1.205
CCl+ carbon monochloride cation 1 Σ 1175 929 -246 1.265
CH2CHO Vinyloxy radical 11 A" 557 812 255 0.686
C4H6 Methylenecyclopropane 17 B1 360 299 -61 1.206
SO3 Sulfur trioxide 1 A1' 1065 734 -331 1.452
SO3 Sulfur trioxide 2 A2" 498 267 -231 1.868
SO3 Sulfur trioxide 3 E' 1391 928 -463 1.499
SO3 Sulfur trioxide 4 E' 530 328 -202 1.615
SeS- selenium monosulfide anion 1 Σ 469 363 -106 1.291
ClFO3 Perchloryl fluoride 1 A1 1061 585 -476 1.813
ClFO3 Perchloryl fluoride 2 A1 715 456 -259 1.569
ClFO3 Perchloryl fluoride 3 A1 549 252 -297 2.178
ClFO3 Perchloryl fluoride 4 E 1315 658 -657 1.998
ClFO3 Perchloryl fluoride 5 E 589 270 -319 2.183
ClFO3 Perchloryl fluoride 6 E 405 179 -226 2.266
SiO2 silicon dioxide 3 Πu 273 213 -59 1.276
PF5 Phosphorus pentafluoride 1 A1' 816 614 -202 1.329
PF5 Phosphorus pentafluoride 4 A2" 575 415 -160 1.386
PF5 Phosphorus pentafluoride 5 E' 1024 826 -198 1.240
PF5 Phosphorus pentafluoride 6 E' 533 379 -154 1.406
PF5 Phosphorus pentafluoride 7 E' 174 125 -49 1.393
PF5 Phosphorus pentafluoride 8 E" 520 362 -158 1.438
HF Hydrogen fluoride 1 Σ 4138 3681 -458 1.124
NH3 Ammonia 2 A1 950 385 -565 2.469
H2SO4 Sulfuric acid 3 A 1136 826 -310 1.375
H2SO4 Sulfuric acid 4 A 831 579 -252 1.436
H2SO4 Sulfuric acid 5 A 548 341 -207 1.609
H2SO4 Sulfuric acid 6 A 422 290 -131 1.452
H2SO4 Sulfuric acid 7 A 379 242 -137 1.566
H2SO4 Sulfuric acid 8 A 224 173 -51 1.291
H2SO4 Sulfuric acid 10 B 1452 1130 -322 1.285
H2SO4 Sulfuric acid 11 B 1157 907 -250 1.275
H2SO4 Sulfuric acid 12 B 882 639 -242 1.379
H2SO4 Sulfuric acid 13 B 558 329 -229 1.697
H2SO4 Sulfuric acid 14 B 506 309 -197 1.639
H2SO4 Sulfuric acid 15 B 288 192 -96 1.502
PCl3 Phosphorus trichloride 1 A1 504 403 -101 1.251
PCl3 Phosphorus trichloride 2 A1 252 182 -70 1.383
PCl3 Phosphorus trichloride 3 E 482 401 -81 1.203
PCl3 Phosphorus trichloride 4 E 198 134 -64 1.482
H2O2 Hydrogen peroxide 4 A 371 176 -195 2.102
HCl+ hydrogen chloride cation 1 Σ 2674 2265 -408 1.180
HClO4 perchloric acid 12 A" 191 78 -113 2.462
HClO4 perchloric acid 11 A" 408 191 -217 2.135
HClO4 perchloric acid 10 A" 576 264 -312 2.181
HClO4 perchloric acid 9 A" 1242 640 -602 1.941
NF3 Nitrogen trifluoride 2 A1 647 533 -114 1.213
NF3 Nitrogen trifluoride 4 E 492 399 -93 1.234
PF3 Phosphorus trifluoride 1 A1 892 728 -164 1.225
PF3 Phosphorus trifluoride 2 A1 487 347 -140 1.403
PF3 Phosphorus trifluoride 3 E 860 707 -153 1.216
PF3 Phosphorus trifluoride 4 E 344 253 -91 1.359
HClO4 perchloric acid 8 A' 405 185 -220 2.186
HClO4 perchloric acid 7 A' 548 252 -296 2.175
HClO4 perchloric acid 6 A' 569 264 -305 2.152
HClO4 perchloric acid 5 A' 711 430 -281 1.652
HClO4 perchloric acid 4 A' 1038 565 -473 1.839
HClO4 perchloric acid 3 A' 1180 642 -538 1.838
HClO4 perchloric acid 2 A' 1307 969 -338 1.348
SiF4 Silicon tetrafluoride 1 A1 800 653 -147 1.225
SiF4 Silicon tetrafluoride 2 E 268 204 -64 1.313
SiF4 Silicon tetrafluoride 4 T2 389 314 -75 1.238
C2Cl2+ dichloroacetylene cation 5 Πu 233 174 -59 1.341
SeS Selenium monosulfide 1 Σ 556 436 -120 1.275
SO2 Sulfur dioxide 3 B2 1362 932 -429 1.461
SO2 Sulfur dioxide 2 A1 518 372 -146 1.393
SO2 Sulfur dioxide 1 A1 1151 858 -293 1.342
SeO2 Selenium dioxide 3 B2 966 787 -179 1.227
SeO2 Selenium dioxide 2 A1 373 290 -83 1.286
SeO2 Selenium dioxide 1 A1 922 767 -155 1.202
BrF3 Bromine trifluoride 6 B2 350 258 -92 1.359
HSO3F Fluorosulfonic acid 2 A 1486 1115 -371 1.333
HSO3F Fluorosulfonic acid 3 A 1243 938 -305 1.326
HSO3F Fluorosulfonic acid 4 A 1150 841 -309 1.367
HSO3F Fluorosulfonic acid 5 A 896 633 -263 1.416
HSO3F Fluorosulfonic acid 6 A 823 585 -238 1.406
HSO3F Fluorosulfonic acid 7 A 562 334 -228 1.680
HSO3F Fluorosulfonic acid 8 A 551 317 -234 1.739
HSO3F Fluorosulfonic acid 9 A 518 310 -208 1.673
HSO3F Fluorosulfonic acid 10 A 409 263 -146 1.556
HSO3F Fluorosulfonic acid 11 A 390 237 -153 1.647
HSO3F Fluorosulfonic acid 12 A 266 151 -115 1.760
FNO3 Fluorine nitrate 7 A' 303 244 -59 1.241
BrF5 bromine pentafluoride 9 E 237 165 -72 1.436
ClF3 Chlorine trifluoride 1 A1 752 562 -190 1.337
ClF3 Chlorine trifluoride 2 A1 529 418 -111 1.266
ClF3 Chlorine trifluoride 3 A1 328 185 -143 1.772
ClF3 Chlorine trifluoride 4 B1 328 226 -102 1.452
ClF3 Chlorine trifluoride 6 B2 442 274 -168 1.612
Cl2O Dichlorine monoxide 2 A1 296 241 -55 1.230
SO2Cl2 Sulfuryl chloride 1 A1 1205 827 -378 1.457
SO2Cl2 Sulfuryl chloride 2 A1 577 386 -191 1.494
SO2Cl2 Sulfuryl chloride 3 A1 408 247 -161 1.652
SO2Cl2 Sulfuryl chloride 4 A1 218 115 -103 1.889
SO2Cl2 Sulfuryl chloride 5 A2 282 160 -122 1.767
SO2Cl2 Sulfuryl chloride 6 B1 586 401 -185 1.461
SO2Cl2 Sulfuryl chloride 7 B1 388 226 -162 1.718
SO2Cl2 Sulfuryl chloride 8 B2 1434 932 -502 1.539
SO2Cl2 Sulfuryl chloride 9 B2 362 212 -150 1.708
Cl2 Chlorine diatomic 1 Σg 560 450 -110 1.244
Cl2 Chlorine diatomic 1 Σg 560 450 -110 1.244
Cl2 Chlorine diatomic 1 Σg 560 450 -110 1.244
Cl2 Chlorine diatomic 1 Σg 560 450 -110 1.244
ZnCl Zinc monochloride 1 Σ 391 298 -92 1.310
MgF2 Magnesium fluoride 3 Πu 165 135 -30 1.225
F2SO Thionyl Fluoride 1 A' 1335 981 -354 1.360
F2SO Thionyl Fluoride 2 A' 808 621 -187 1.301
F2SO Thionyl Fluoride 3 A' 530 341 -190 1.557
GeCl Germanium monochloride 1 Σ 408 336 -71 1.212
SOCl2 thionyl chloride 6 A" 284 200 -84 1.420
SOCl2 thionyl chloride 5 A" 455 362 -93 1.256
SOCl2 thionyl chloride 4 A' 194 111 -83 1.752
SOCl2 thionyl chloride 3 A' 344 236 -108 1.460
SOCl2 thionyl chloride 2 A' 492 362 -130 1.359
SiHCl3 Trichlorosilane 2 A1 499 408 -91 1.222
SiHCl3 Trichlorosilane 3 A1 254 207 -47 1.227
SiHCl3 Trichlorosilane 6 E 176 144 -32 1.219
SOCl2 thionyl chloride 1 A' 1251 940 -311 1.330
F2SO Thionyl Fluoride 4 A' 378 218 -160 1.733
F2SO Thionyl Fluoride 5 A" 747 587 -160 1.272
F2SO Thionyl Fluoride 6 A" 393 260 -132 1.507
Cl3PO Phosphoryl chloride 1 A1 1322 1018 -304 1.299
Cl3PO Phosphoryl chloride 2 A1 481 340 -141 1.416
Cl3PO Phosphoryl chloride 3 A1 266 180 -86 1.475
Cl3PO Phosphoryl chloride 4 E 590 440 -150 1.340
Cl3PO Phosphoryl chloride 5 E 333 230 -103 1.445
Cl3PO Phosphoryl chloride 6 E 187 129 -58 1.445
SiCl4 Silane, tetrachloro- 1 A1 424 338 -86 1.254
SiCl4 Silane, tetrachloro- 2 E 150 121 -29 1.244
SiCl4 Silane, tetrachloro- 4 T2 221 180 -41 1.227
PCl5 Phosphorus pentachloride 1 A1' 395 281 -114 1.406
PCl5 Phosphorus pentachloride 2 A1' 370 238 -132 1.556
PCl5 Phosphorus pentachloride 3 A2" 465 382 -83 1.216
PCl5 Phosphorus pentachloride 4 A2" 299 213 -86 1.402
PCl5 Phosphorus pentachloride 5 E' 592 431 -161 1.374
PCl5 Phosphorus pentachloride 6 E' 273 189 -84 1.442
PCl5 Phosphorus pentachloride 7 E' 100 60 -40 1.667
PCl5 Phosphorus pentachloride 8 E" 261 182 -79 1.435
FOOF Perfluoroperoxide 1 A 1210 932 -278 1.299
BF3+ boron trifluoride cation 4 E' 411 -287 -698 -1.433
BF3+ boron trifluoride cation 3 E' 1662 752 -909 2.208
OClO Chlorine dioxide 1 A1 946 627 -319 1.509
OClO Chlorine dioxide 2 A1 448 264 -183 1.694
OClO Chlorine dioxide 3 B2 1110 630 -480 1.761
SF4 Sulfur tetrafluoride 1 A1 892 675 -216 1.320
SF4 Sulfur tetrafluoride 3 A1 532 338 -194 1.573
SF4 Sulfur tetrafluoride 4 A1 228 103 -125 2.217
SF4 Sulfur tetrafluoride 5 A2 412 324 -88 1.272
SF4 Sulfur tetrafluoride 6 B1 865 673 -191 1.284
SF4 Sulfur tetrafluoride 7 B1 353 240 -113 1.473
SF4 Sulfur tetrafluoride 9 B2 475 358 -117 1.327
AsH3+ Arsine cation 2 A1 452 661 209 0.684
S8 Octasulfur 1 A1 475 366 -109 1.297
S8 Octasulfur 2 A1 218 156 -62 1.394
S8 Octasulfur 3 B1 411 275 -136 1.497
S8 Octasulfur 4 B2 243 173 -70 1.401
S8 Octasulfur 5 E1 471 363 -108 1.299
S8 Octasulfur 6 E1 191 140 -51 1.368
S8 Octasulfur 7 E2 475 365 -110 1.301
S8 Octasulfur 8 E2 152 108 -44 1.402
S8 Octasulfur 10 E3 437 318 -119 1.375
S8 Octasulfur 11 E3 248 178 -70 1.394
BrF3 Bromine trifluoride 1 A1 675 544 -131 1.241
BrF3 Bromine trifluoride 2 A1 552 460 -92 1.201
BrF3 Bromine trifluoride 3 A1 242 164 -78 1.477
BrF3 Bromine trifluoride 4 B1 242 196 -46 1.235
BrF5 bromine pentafluoride 1 A1 683 527 -156 1.295
BrF5 bromine pentafluoride 2 A1 587 475 -112 1.237
BrF5 bromine pentafluoride 3 A1 369 252 -117 1.465
BrF5 bromine pentafluoride 4 B1 312 223 -89 1.400
BrF5 bromine pentafluoride 6 B2 281 155 -126 1.814
BrF5 bromine pentafluoride 8 E 415 282 -133 1.474
IBr Iodine monobromide 1 Σ 269 217 -52 1.238
ICl Iodine monochloride 1 Σ 384 316 -68 1.215
S2Cl2 Disulfur dichloride 1 A 546 395 -151 1.383
S2Cl2 Disulfur dichloride 2 A 466 369 -97 1.263
S2Cl2 Disulfur dichloride 3 A 202 143 -59 1.413
S2Cl2 Disulfur dichloride 4 A 95 65 -30 1.461
CaOH Calcium monohydroxide 2 Σ 353 579 226 0.609
S2Cl2 Disulfur dichloride 5 B 461 375 -86 1.230
S2Cl2 Disulfur dichloride 6 B 244 168 -76 1.449
NCl3 nitrogen trichloride 2 A1 349 288 -61 1.212
P4 Phosphorus tetramer 1 A1 601 463 -138 1.298
P4 Phosphorus tetramer 2 E 361 265 -96 1.363
P4 Phosphorus tetramer 3 T2 467 341 -126 1.368
Se2 Selenium diatomic 1 Σg 385 315 -70 1.224
NCl3 nitrogen trichloride 4 E 257 209 -48 1.229
NCl nitrogen monochloride 1 Σ 828 658 -170 1.258
AlS Aluminum sulfide 1 Σ 617 501 -116 1.231
PS phosphorus sulfide 1 Σ 739 585 -154 1.264
PS+ phosphorus monosulfide cation 1 Σ 845 681 -163 1.240
S3 Sulfur trimer 2 A1 281 189 -92 1.488
S3 Sulfur trimer 3 B2 680 484 -196 1.404
GeCl2 Germanium dichloride 2 A1 160 126 -34 1.271
AsF5 Arsenic pentafluoride 1 A1' 734 593 -141 1.237
GaCl3 Gallium trichloride 1 A1' 382 317 -65 1.205
AsF5 Arsenic pentafluoride 4 A2" 400 326 -74 1.225
AsF5 Arsenic pentafluoride 6 E' 372 295 -77 1.260
AsF5 Arsenic pentafluoride 8 E" 386 308 -78 1.253
N2O4 Dinitrogen tetroxide 9 B2u 265 210 -55 1.260
H2S2 HSSH 3 A 515 396 -119 1.299
H2S2 HSSH 4 A 417 313 -104 1.333
SiH3Cl chlorosilane 3 A1 551 449 -102 1.227
F3PO Phosphoryl fluoride 1 A1 1417 1070 -347 1.324
F3PO Phosphoryl fluoride 2 A1 873 654 -219 1.335
F3PO Phosphoryl fluoride 3 A1 472 341 -131 1.383
F3PO Phosphoryl fluoride 4 E 991 772 -219 1.284
F3PO Phosphoryl fluoride 5 E 482 319 -163 1.511
F3PO Phosphoryl fluoride 6 E 336 228 -108 1.476
AlFCl2 Aluminum dichloride fluoride 2 A1 450 368 -82 1.222
N2O3 Dinitrogen trioxide 9 A" 63 123 60 0.511
SCl2 Sulfur dichloride 1 A1 525 410 -115 1.279
SCl2 Sulfur dichloride 1 A1 525 410 -115 1.279
SCl2 Sulfur dichloride 1 A1 525 410 -115 1.279
SCl2 Sulfur dichloride 1 A1 525 410 -115 1.279
SCl2 Sulfur dichloride 2 A1 208 142 -66 1.460
SCl2 Sulfur dichloride 2 A1 208 142 -66 1.460
SCl2 Sulfur dichloride 2 A1 208 142 -66 1.460
SCl2 Sulfur dichloride 2 A1 208 142 -66 1.460
SCl2 Sulfur dichloride 3 B2 535 408 -127 1.312
SCl2 Sulfur dichloride 3 B2 535 408 -127 1.312
SCl2 Sulfur dichloride 3 B2 535 408 -127 1.312
SCl2 Sulfur dichloride 3 B2 535 408 -127 1.312
SiCl2 Dichlorosilylene 1 A1 522 429 -93 1.217
SiCl2 Dichlorosilylene 2 A1 201 157 -44 1.279
SiCl2 Dichlorosilylene 3 B2 509 424 -86 1.203
AlCl Aluminum monochloride 1 Σ 482 397 -84 1.212
NS Mononitrogen monosulfide 1 Σ 1219 1001 -218 1.217
C3 carbon trimer 3 Πu 63 265 201 0.240
C3 carbon trimer 3 Πu 63 264 201 0.240
C3 carbon trimer 3 Πu 63 265 201 0.240
C3 carbon trimer 3 Πu 63 264 201 0.240
MgOH magnesium hydroxide 3 Π 188 390 202 0.482
PO2 Phosphorus dioxide 1 A1 1076 827 -249 1.302
PO2 Phosphorus dioxide 2 A1 397 315 -82 1.261
PO2 Phosphorus dioxide 3 B2 1328 843 -484 1.575
S3- Sulfur trimer anion 3 B2 594 426 -169 1.396
S3 Sulfur trimer 1 A1 581 441 -140 1.319
AlF2Cl Aluminum chloride difluoride 3 A1 250 205 -45 1.219
AlF2Cl Aluminum chloride difluoride 6 B2 200 160 -40 1.248
HPO HPO 2 A' 1188 960 -228 1.237
SO Sulfur monoxide 1 Σ 1151 919 -232 1.253
SO Sulfur monoxide 1 Σ 1151 919 -232 1.253
SO Sulfur monoxide 1 Σ 1151 919 -232 1.253
SO Sulfur monoxide 1 Σ 1151 919 -232 1.253
SiCl Clorosilylidyne 1 Σ 536 429 -107 1.249
ND3 Ammonia-d3 2 A1 748 295 -453 2.537
NBr nitrogen monobromide 1 Σ 692 564 -128 1.228
ZnH Zinc monohydride 1 Σ 1608 1279 -329 1.257
PO- phosphorus monoxide anion 1 Σ 1000 822 -178 1.217
PO Phosphorus monoxide 1 Σ 1233 1012 -221 1.219
PO Phosphorus monoxide 1 Σ 1233 1012 -221 1.219
PO Phosphorus monoxide 1 Σ 1233 1012 -221 1.219
PO Phosphorus monoxide 1 Σ 1233 1012 -221 1.219
PO+ phosphorus monoxide cation 1 Σ 1405 1170 -235 1.201
BF Boron monofluoride 1 Σ 1402 1129 -273 1.242
ClONO2 Chlorine nitrate 7 A' 273 204 -69 1.337
KrF2 Krypton difluoride 3 Πu 235 176 -59 1.332
SiH- silicon monohydride anion 1 Σ 2175 1692 -483 1.285
SiH- silicon monohydride anion 1 Σ 2175 1692 -483 1.286
SiH- silicon monohydride anion 1 Σ 2175 1692 -483 1.285
SiH- silicon monohydride anion 1 Σ 2175 1692 -483 1.286
ClO Monochlorine monoxide 1 Σ 854 681 -172 1.253
ClO Monochlorine monoxide 1 Σ 854 681 -172 1.253
ClO Monochlorine monoxide 1 Σ 854 681 -172 1.253
ClO Monochlorine monoxide 1 Σ 854 681 -172 1.253
SCl sulfur monochloride 1 Σ 575 442 -133 1.301
SCl sulfur monochloride 1 Σ 575 442 -133 1.301
SCl sulfur monochloride 1 Σ 575 442 -133 1.301
SCl sulfur monochloride 1 Σ 575 442 -133 1.301
P2H4 H2PPH2 6 A 437 344 -93 1.269
PF phosphorus monofluoride 1 Σ 847 689 -158 1.230
PF+ phosphorus monofluoride cation 1 Σ 1053 820 -233 1.284
SF Monosulfur monofluoride 1 Σ 838 691 -147 1.212
Fe(CO)5 Iron pentacarbonyl 6 A2" 2034 594 -1440 3.426
Fe(CO)5 Iron pentacarbonyl 7 A2" 619 464 -154 1.332
PCl phosphorus chloride 1 Σ 577 425 -152 1.359
PN+ phosphorus nitride cation 1 Σ 1200 932 -268 1.287
Fe(CO)5 Iron pentacarbonyl 15 E' 74 49 -25 1.506
SiCl3 trichlorosilyl radical 1 A1 470 375 -95 1.254
SiCl3 trichlorosilyl radical 3 E 582 476 -106 1.223
HOClO Chlorous acid 3 A 978 669 -310 1.463
HOClO Chlorous acid 4 A 592 470 -121 1.258
H3O+ hydronium 2 A1 954 623 -331 1.531
ZnH2 Zinc hydride 3 Πu 633 490 -142 1.290
AlO Aluminum monoxide 1 Σ 979 811 -168 1.207
BBr Boron monobromide 1 Σ 684 549 -135 1.247
SSO Disulfur monoxide 1 A' 1166 862 -305 1.354
SSO Disulfur monoxide 2 A' 679 479 -200 1.418
SSO Disulfur monoxide 3 A' 380 269 -111 1.415
HS2 Thiosulfeno radical 3 A' 596 436 -161 1.369
S2 Sulfur diatomic 1 Σg 726 547 -178 1.326
CaCl calcium monochloride 1 Σ 368 301 -67 1.222
SF5Cl sulfur chloropentafluoride 1 A1 855 682 -173 1.254
H2OH2O water dimer 7 A' 143 233 90 0.615
H2OH2O water dimer 7 A' 143 233 90 0.615
H2OH2O water dimer 8 A' 103 205 102 0.502
H2OH2O water dimer 8 A' 103 205 102 0.502
H2OH2O water dimer 10 A" 523 805 282 0.650
H2OH2O water dimer 10 A" 523 805 282 0.650
H2OH2O water dimer 11 A" 108 179 71 0.602
H2OH2O water dimer 11 A" 108 179 71 0.602
H2OH2O water dimer 12 A" 88 163 75 0.541
H2OH2O water dimer 12 A" 88 163 75 0.541
SF5Cl sulfur chloropentafluoride 2 A1 707 513 -194 1.379
SF5Cl sulfur chloropentafluoride 3 A1 602 403 -199 1.493
SF5Cl sulfur chloropentafluoride 4 A1 402 265 -137 1.519
SF5Cl sulfur chloropentafluoride 5 B1 625 306 -319 2.044
SF5Cl sulfur chloropentafluoride 7 B2 505 204 -301 2.474
SF5Cl sulfur chloropentafluoride 8 E 909 719 -190 1.264
SF5Cl sulfur chloropentafluoride 9 E 579 353 -226 1.639
SF5Cl sulfur chloropentafluoride 10 E 441 263 -178 1.676
SF5Cl sulfur chloropentafluoride 11 E 397 159 -238 2.492
SF2 sulfur difluoride 1 A1 839 689 -150 1.218
SF2 sulfur difluoride 2 A1 355 248 -107 1.434
SF2 sulfur difluoride 3 B2 813 668 -145 1.216
Mg2 Magnesium diatomic 1 Σg 51 42 -10 1.230
BrO Bromine monoxide 1 Σ 726 592 -134 1.227
Al2 Aluminum diatomic 1 Σg 286 226 -60 1.264
CHBr bromomethylene 3 A' 676 554 -122 1.220
SO+ sulfur monoxide cation 1 Σ 1360 1067 -293 1.275
BrCl Bromine monochloride 1 Σ 444 359 -86 1.239
BCl boron monochloride 1 Σ 840 648 -192 1.297
OBrO OBrO 1 A1 799 610 -189 1.310
OBrO OBrO 2 A1 312 225 -87 1.388
OBrO OBrO 3 B2 849 601 -247 1.411
H2POH Phosphinous acid 6 A' 797 648 -149 1.230
H2POH Phosphinous acid 9 A" 375 231 -145 1.628
ZnCH3 Zinc monomethyl 3 A1 445 366 -79 1.216
ZnCH3 Zinc monomethyl 6 E 315 578 263 0.545
SF3 Sulfur trifluoride 1 A' 844 680 -163 1.240
SF3 Sulfur trifluoride 5 A" 682 561 -121 1.216